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

User:   hao@node498.cluster
Date:   Wed Nov 10 15:24:00 2021
Arch:   x86_64
Pid:    17069
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -2744989.308413

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: 148.08 MiB
  Calculator: 1174.29 MiB
    Density: 82.42 MiB
      Arrays: 17.70 MiB
      Localized functions: 57.99 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.34 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.76 MiB
    Wavefunctions: 1076.53 MiB
      Arrays psit_nG: 518.85 MiB
      Eigensolver: 548.22 MiB
      Projections: 1.59 MiB
      Projectors: 7.88 MiB

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

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 385
Bands to converge: occupied states only
Number of valence electrons: 635

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          OMo   O  Moo O           
        O   O    N                 
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.278897   24.577791    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.791431   25.575272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:27:58  +0.95   +inf  -755.462331    3      1      
iter:   2  15:30:58  +0.16  -0.93  -716.459919    37     1      
iter:   3  15:33:58  +0.48  -0.98  -1102.910469    38     1      
iter:   4  15:36:58  -0.00  -0.75  -648.903676    36     1      
iter:   5  15:39:59  +0.23  -1.18  -645.121812    37     1      
iter:   6  15:42:59  -0.46  -1.26  -624.428702    36     1      
iter:   7  15:46:00  -0.49  -1.40  -623.543615    37     1      
iter:   8  15:49:00  -0.10  -1.39  -622.861072    4      1      
iter:   9  15:52:00  -0.37  -1.44  -627.227932    4      1      
iter:  10  15:55:00  -0.34  -1.41  -623.678250    3      1      
iter:  11  15:58:01  -1.35  -1.50  -621.943307    4      1      
iter:  12  16:01:01  -1.14  -1.56  -621.516079    36     1      
iter:  13  16:04:01  -1.33  -1.62  -622.764192    4      1      
iter:  14  16:07:02  -1.50  -1.67  -621.436564    3      1      
iter:  15  16:09:57  -1.64  -1.80  -622.713099    4      1      
iter:  16  16:12:47  -1.37  -1.75  -621.890007    3      1      
iter:  17  16:15:35  -2.10  -1.98  -621.356126    3      1      
iter:  18  16:18:23  -2.02  -2.04  -621.492399    4      1      
iter:  19  16:21:11  -2.13  -2.16  -622.423848    4      1      
iter:  20  16:24:00  -2.30  -1.99  -620.982859    4      1      
iter:  21  16:26:48  -2.50  -2.49  -620.962391    3      1      
iter:  22  16:29:36  -2.73  -2.52  -621.011456    3      1      
iter:  23  16:32:24  -3.01  -2.48  -620.927069    3      1      
iter:  24  16:35:12  -2.92  -2.63  -620.896081    4      1      
iter:  25  16:38:01  -3.16  -2.70  -620.886363    3      1      
iter:  26  16:40:49  -3.39  -2.85  -620.890161    3      1      
iter:  27  16:43:38  -3.65  -2.88  -620.903905    3      1      
iter:  28  16:46:26  -3.80  -2.67  -620.883475    3      1      
iter:  29  16:49:14  -3.90  -2.99  -620.894335    3      1      
iter:  30  16:52:02  -4.31  -3.01  -620.886836    3      1      
iter:  31  16:54:51  -4.35  -3.14  -620.885360    3      1      
iter:  32  16:57:39  -4.51  -3.32  -620.888124    2      1      
iter:  33  17:00:28  -4.84  -3.38  -620.884817    2      1      
iter:  34  17:03:16  -5.16  -3.40  -620.885277    3      1      
iter:  35  17:06:05  -5.02  -3.50  -620.886676    2      1      
iter:  36  17:08:53  -5.25  -3.71  -620.886745    2      1      
iter:  37  17:11:41  -5.73  -3.80  -620.885612    2      1      
iter:  38  17:14:30  -5.86  -3.76  -620.887225    2      1      
iter:  39  17:17:18  -5.95  -3.88  -620.887570    2      1      
iter:  40  17:20:06  -5.93  -3.92  -620.886516    2      1      
iter:  41  17:22:54  -6.10  -4.17  -620.886520    2      1      
iter:  42  17:25:42  -6.40  -4.35  -620.887090    2      1      
iter:  43  17:28:30  -6.56  -4.27  -620.886805    2      1      
iter:  44  17:31:18  -6.77  -4.53  -620.886524    2      1      
iter:  45  17:34:06  -7.09  -4.56  -620.886773    2      1      
iter:  46  17:36:55  -7.35  -4.69  -620.886713    2      1      
iter:  47  17:39:43  -7.42  -4.78  -620.886520    2      1      

Converged after 47 iterations.

Dipole moment: (-59.250524, -28.309405, -0.488135) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +267.331833
Potential:     -459.101243
External:        +0.000000
XC:            -440.295739
Entropy (-ST):   -1.372883
Local:          +11.865071
--------------------------
Free energy:   -621.572961
Extrapolated:  -620.886520

Fermi level: -5.32620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23818    0.06514
  0   316     -5.19921    0.04873
  0   317     -5.18761    0.04446
  0   318     -5.14197    0.03039

  1   315     -5.47077    0.35971
  1   316     -5.45448    0.34797
  1   317     -5.42774    0.32626
  1   318     -5.34938    0.24787



Forces in eV/Ang:
  0 O     0.00000   -0.00891    0.75874
  1 Mo   -0.00000    0.05972   -3.08274
  2 Mo    0.00000    0.00000    2.35858
  3 O     2.47227    0.00194   -0.41898
  4 O    -2.47227    0.00194   -0.41898
  5 O     0.00000   -0.02481    2.49389
  6 O    -0.00000    0.00264   -3.05851
  7 Mo    0.00000   -0.18985   -0.00267
  8 Mo   -0.00000    0.13609    0.29630
  9 O     2.61916    0.07068   -0.21627
 10 O    -2.61916    0.07068   -0.21627
 11 O     0.00000   -0.01040    2.19731
 12 O     0.00000   -0.03756   -0.03512
 13 Mo   -0.00000    0.07417   -0.00426
 14 Mo    0.00000   -0.00868   -0.05323
 15 O     0.00725    0.01516   -0.00888
 16 O    -0.00725    0.01516   -0.00888
 17 O     0.00000   -0.10772    0.30232
 18 O     0.00000    0.00748    0.10419
 19 Mo    0.00000   -0.14838    0.02010
 20 Mo    0.00000   -1.64583  -30.33916
 21 O     0.29888   -0.17180    0.31844
 22 O    -0.29888   -0.17180    0.31844
 23 O     0.00000   -0.26502    0.13535
 24 O    -0.00000    0.00646    0.78183
 25 Mo    0.00000   -0.01086   -3.08018
 26 Mo    0.00000   -0.00065    2.35039
 27 O     2.47720   -0.00378   -0.41765
 28 O    -2.47720   -0.00378   -0.41765
 29 O     0.00000   -0.00255    2.41977
 30 O     0.00000   -0.01190   -3.02650
 31 Mo   -0.00000    0.20604    0.02934
 32 Mo    0.00000   -0.16122    0.19296
 33 O     2.63541   -0.03941   -0.20510
 34 O    -2.63541   -0.03941   -0.20510
 35 O    -0.00000    0.08037    2.22534
 36 O    -0.00000    0.13342   -0.07635
 37 Mo   -0.00000    0.00921    0.10465
 38 Mo    0.00000   -0.02565    0.09760
 39 O     0.01589    0.00040    0.00066
 40 O    -0.01589    0.00040    0.00066
 41 O    -0.00000    0.01747   -0.24856
 42 O    -0.00000    0.03268   -0.10407
 43 Mo   -0.00000    0.29819   -0.47785
 44 Mo   -0.00000    0.06783   -2.43447
 45 O    -0.05149    0.44525    0.81071
 46 O     0.05149    0.44525    0.81071
 47 O     0.00000   -0.10266    0.18036
 48 O     0.00000   -0.00371    0.81302
 49 Mo    0.00000   -0.02087   -3.07702
 50 Mo    0.00000    0.00035    2.32726
 51 O     2.46620    0.00178   -0.42255
 52 O    -2.46620    0.00178   -0.42255
 53 O     0.00000   -0.02188    2.21197
 54 O    -0.00000    0.00796   -3.00038
 55 Mo    0.00000   -0.00648    0.21022
 56 Mo   -0.00000    0.08130   -1.06403
 57 O     2.55941   -0.04151   -0.23425
 58 O    -2.55941   -0.04151   -0.23425
 59 O     0.00000   -0.14835    2.22167
 60 O     0.00000   -0.06827    0.01545
 61 Mo    0.00000   -0.00387    0.07594
 62 Mo    0.00000    0.00079    0.02057
 63 O    -0.00309    0.01983   -0.00783
 64 O     0.00309    0.01983   -0.00783
 65 O     0.00000   -0.04491   -0.11435
 66 O    -0.00000    0.02425   -0.03087
 67 Mo    0.00000   -0.13993   -0.50946
 68 Mo    0.00000   -0.15156    0.29585
 69 O    -0.01579   -0.33643    0.63256
 70 O     0.01579   -0.33643    0.63256
 71 O    -0.00000    0.21383    0.20242
 72 N     0.00000   -1.67952   18.25518
 73 O    -0.00000    3.64371   11.05092

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          OMo   ON Moo O           
        O   O                      
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.275804   24.613100    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.796690   25.597263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:55:28  -2.12   +inf  -622.437384    3      1      
iter:   2  17:58:16  -1.86  -2.20  -639.551208    33     1      
iter:   3  18:01:04  -2.30  -1.45  -622.243523    36     1      
iter:   4  18:03:52  -2.73  -2.33  -621.768792    4      1      
iter:   5  18:06:41  -3.28  -2.63  -621.732810    3      1      
iter:   6  18:09:29  -3.32  -2.91  -621.718767    2      1      
iter:   7  18:12:17  -3.64  -3.13  -621.709397    3      1      
iter:   8  18:15:05  -3.47  -3.21  -621.754132    3      1      
iter:   9  18:17:54  -3.59  -2.58  -621.690259    3      1      
iter:  10  18:20:41  -3.82  -3.32  -621.689740    2      1      
iter:  11  18:23:29  -4.20  -3.37  -621.691735    3      1      
iter:  12  18:26:17  -4.43  -3.39  -621.689568    3      1      
iter:  13  18:29:05  -4.55  -3.40  -621.692265    3      1      
iter:  14  18:31:54  -4.85  -3.81  -621.690401    2      1      
iter:  15  18:34:42  -4.84  -3.66  -621.691929    3      1      
iter:  16  18:37:30  -5.35  -4.02  -621.692957    2      1      
iter:  17  18:40:18  -5.53  -3.88  -621.690772    2      1      
iter:  18  18:43:06  -5.56  -3.81  -621.691436    3      1      
iter:  19  18:45:54  -5.76  -4.22  -621.692318    2      1      
iter:  20  18:48:41  -5.85  -4.06  -621.692319    2      1      
iter:  21  18:51:29  -5.72  -4.08  -621.691178    2      1      
iter:  22  18:54:18  -5.96  -4.30  -621.691724    2      1      
iter:  23  18:57:06  -6.65  -4.52  -621.691736    2      1      
iter:  24  18:59:54  -6.55  -4.55  -621.691663    2      1      
iter:  25  19:02:41  -6.49  -4.50  -621.691561    2      1      
iter:  26  19:05:29  -7.35  -4.95  -621.691714    2      1      
iter:  27  19:08:17  -7.37  -4.81  -621.691508    2      1      
iter:  28  19:11:05  -7.66  -5.00  -621.691544    2      1      

Converged after 28 iterations.

Dipole moment: (-59.250406, -28.334986, -0.457983) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +259.116296
Potential:     -452.835108
External:        +0.000000
XC:            -439.304903
Entropy (-ST):   -1.374030
Local:          +12.019186
--------------------------
Free energy:   -622.378559
Extrapolated:  -621.691544

Fermi level: -5.29762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20956    0.06512
  0   316     -5.17029    0.04860
  0   317     -5.15903    0.04446
  0   318     -5.11314    0.03033

  1   315     -5.44173    0.35939
  1   316     -5.42799    0.34953
  1   317     -5.39902    0.32613
  1   318     -5.32063    0.24767



Forces in eV/Ang:
  0 O     0.00000   -0.00893    0.75877
  1 Mo   -0.00000    0.05975   -3.08267
  2 Mo    0.00000    0.00004    2.35803
  3 O     2.46986    0.00194   -0.42036
  4 O    -2.46986    0.00194   -0.42036
  5 O     0.00000   -0.02481    2.49238
  6 O    -0.00000    0.00274   -3.05771
  7 Mo    0.00000   -0.18992   -0.00343
  8 Mo   -0.00000    0.13622    0.29589
  9 O     2.61802    0.07071   -0.21654
 10 O    -2.61802    0.07071   -0.21654
 11 O     0.00000   -0.01039    2.19710
 12 O     0.00000   -0.03744   -0.03558
 13 Mo   -0.00000    0.07082   -0.00849
 14 Mo    0.00000   -0.00907   -0.05445
 15 O     0.00773    0.01580   -0.00895
 16 O    -0.00773    0.01580   -0.00895
 17 O     0.00000   -0.11308    0.34064
 18 O    -0.00000    0.00974    0.10282
 19 Mo    0.00000   -0.15227    0.01157
 20 Mo    0.00000   -1.48752  -24.64897
 21 O     0.29606   -0.15032    0.30829
 22 O    -0.29606   -0.15032    0.30829
 23 O     0.00000   -0.26108    0.14225
 24 O    -0.00000    0.00649    0.78192
 25 Mo    0.00000   -0.01090   -3.08018
 26 Mo    0.00000   -0.00067    2.34989
 27 O     2.47482   -0.00379   -0.41904
 28 O    -2.47482   -0.00379   -0.41904
 29 O     0.00000   -0.00249    2.41860
 30 O     0.00000   -0.01191   -3.02557
 31 Mo   -0.00000    0.20600    0.02851
 32 Mo    0.00000   -0.16100    0.19233
 33 O     2.63444   -0.03955   -0.20536
 34 O    -2.63444   -0.03955   -0.20536
 35 O    -0.00000    0.08045    2.22401
 36 O    -0.00000    0.13371   -0.07451
 37 Mo   -0.00000    0.02034    0.09194
 38 Mo    0.00000   -0.02473    0.09487
 39 O     0.01611   -0.00057    0.00103
 40 O    -0.01611   -0.00057    0.00103
 41 O    -0.00000    0.01294   -0.25627
 42 O    -0.00000    0.03094   -0.10192
 43 Mo   -0.00000    0.30031   -0.48572
 44 Mo   -0.00000    0.06325   -2.43390
 45 O    -0.07508    0.41780    0.80444
 46 O     0.07508    0.41780    0.80444
 47 O     0.00000   -0.10386    0.18487
 48 O     0.00000   -0.00371    0.81306
 49 Mo    0.00000   -0.02087   -3.07701
 50 Mo    0.00000    0.00032    2.32679
 51 O     2.46382    0.00181   -0.42396
 52 O    -2.46382    0.00181   -0.42396
 53 O     0.00000   -0.02190    2.21043
 54 O    -0.00000    0.00794   -2.99959
 55 Mo    0.00000   -0.00634    0.20975
 56 Mo   -0.00000    0.08079   -1.06433
 57 O     2.55841   -0.04144   -0.23438
 58 O    -2.55841   -0.04144   -0.23438
 59 O     0.00000   -0.14848    2.22091
 60 O     0.00000   -0.06842    0.01557
 61 Mo    0.00000   -0.00348    0.07123
 62 Mo    0.00000    0.00007    0.01834
 63 O    -0.00296    0.01999   -0.00767
 64 O     0.00296    0.01999   -0.00767
 65 O     0.00000   -0.05278   -0.11700
 66 O    -0.00000    0.02473   -0.02780
 67 Mo    0.00000   -0.13927   -0.51628
 68 Mo    0.00000   -0.10576    0.31451
 69 O    -0.01723   -0.33561    0.63074
 70 O     0.01723   -0.33561    0.63074
 71 O    -0.00000    0.21266    0.20829
 72 N     0.00000   -2.19490   11.99200
 73 O    -0.00000    4.03491   11.57330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          OMo   O  Moo O           
        O   O    N                 
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.267108   24.620730    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.806981   25.635917    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:26  -1.58   +inf  -624.623328    36     1      
iter:   2  19:20:14  -1.46  -1.96  -665.765307    33     1      
iter:   3  19:23:03  -1.78  -1.33  -624.604897    35     1      
iter:   4  19:25:51  -2.23  -1.95  -622.661579    36     1      
iter:   5  19:28:39  -2.79  -2.49  -622.635294    3      1      
iter:   6  19:31:27  -2.93  -2.41  -622.524687    3      1      
iter:   7  19:34:16  -2.77  -2.52  -622.493835    3      1      
iter:   8  19:37:04  -2.28  -2.48  -623.427920    4      1      
iter:   9  19:39:53  -2.22  -2.05  -622.278214    3      1      
iter:  10  19:42:41  -2.63  -2.58  -622.238268    3      1      
iter:  11  19:45:30  -3.21  -2.69  -622.221851    3      1      
iter:  12  19:48:19  -3.41  -2.80  -622.209300    3      1      
iter:  13  19:51:07  -3.77  -3.19  -622.206954    3      1      
iter:  14  19:53:56  -3.69  -3.04  -622.211193    3      1      
iter:  15  19:56:44  -3.28  -3.32  -622.201774    3      1      
iter:  16  19:59:33  -3.91  -3.13  -622.202285    3      1      
iter:  17  20:02:21  -4.21  -3.64  -622.204643    3      1      
iter:  18  20:05:10  -4.36  -3.60  -622.209415    3      1      
iter:  19  20:07:59  -4.34  -3.37  -622.207203    3      1      
iter:  20  20:10:48  -4.48  -3.49  -622.202988    2      1      
iter:  21  20:13:36  -5.27  -3.92  -622.204013    2      1      
iter:  22  20:16:25  -5.25  -3.86  -622.203774    2      1      
iter:  23  20:19:13  -5.37  -3.92  -622.202208    3      1      
iter:  24  20:22:01  -5.99  -4.09  -622.202257    2      1      
iter:  25  20:24:50  -6.35  -4.28  -622.203192    2      1      
iter:  26  20:27:38  -6.26  -4.16  -622.202002    2      1      
iter:  27  20:30:27  -6.19  -4.21  -622.201812    2      1      
iter:  28  20:33:15  -6.42  -4.12  -622.202485    2      1      
iter:  29  20:36:03  -6.90  -4.66  -622.202401    2      1      
iter:  30  20:38:52  -7.07  -4.59  -622.202166    2      1      
iter:  31  20:41:40  -6.63  -4.43  -622.202550    2      1      
iter:  32  20:44:29  -6.89  -5.07  -622.202560    2      1      
iter:  33  20:47:17  -7.55  -5.12  -622.202436    2      1      

Converged after 33 iterations.

Dipole moment: (-59.250744, -28.297959, -0.522915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +251.437226
Potential:     -446.982352
External:        +0.000000
XC:            -438.017715
Entropy (-ST):   -1.374194
Local:          +12.047502
--------------------------
Free energy:   -622.889533
Extrapolated:  -622.202436

Fermi level: -5.35994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.27179    0.06508
  0   316     -5.23275    0.04865
  0   317     -5.22147    0.04450
  0   318     -5.17589    0.03044

  1   315     -5.50441    0.35964
  1   316     -5.48851    0.34819
  1   317     -5.46140    0.32619
  1   318     -5.38301    0.24775



Forces in eV/Ang:
  0 O     0.00000   -0.00898    0.76100
  1 Mo   -0.00000    0.06000   -3.08441
  2 Mo    0.00000    0.00000    2.35812
  3 O     2.46943    0.00196   -0.41971
  4 O    -2.46943    0.00196   -0.41971
  5 O     0.00000   -0.02481    2.49269
  6 O    -0.00000    0.00256   -3.05880
  7 Mo    0.00000   -0.19000   -0.00371
  8 Mo   -0.00000    0.13610    0.29568
  9 O     2.61812    0.07087   -0.21658
 10 O    -2.61812    0.07087   -0.21658
 11 O     0.00000   -0.01033    2.19697
 12 O     0.00000   -0.03777   -0.03519
 13 Mo   -0.00000    0.07250   -0.00837
 14 Mo    0.00000   -0.00959   -0.05159
 15 O     0.00816    0.01605   -0.00883
 16 O    -0.00816    0.01605   -0.00883
 17 O     0.00000   -0.11656    0.35031
 18 O     0.00000    0.00702    0.09656
 19 Mo    0.00000   -0.13307    0.02646
 20 Mo    0.00000   -1.25204  -23.04312
 21 O     0.25376   -0.12735    0.30100
 22 O    -0.25376   -0.12735    0.30100
 23 O     0.00000   -0.26451    0.11333
 24 O    -0.00000    0.00655    0.78414
 25 Mo    0.00000   -0.01101   -3.08182
 26 Mo    0.00000   -0.00065    2.34992
 27 O     2.47444   -0.00376   -0.41840
 28 O    -2.47444   -0.00376   -0.41840
 29 O     0.00000   -0.00246    2.41871
 30 O     0.00000   -0.01197   -3.02662
 31 Mo   -0.00000    0.20629    0.02863
 32 Mo    0.00000   -0.16099    0.19297
 33 O     2.63451   -0.03964   -0.20540
 34 O    -2.63451   -0.03964   -0.20540
 35 O    -0.00000    0.08031    2.22456
 36 O    -0.00000    0.13335   -0.07499
 37 Mo   -0.00000    0.02210    0.08217
 38 Mo    0.00000   -0.02470    0.09581
 39 O     0.01662   -0.00051    0.00086
 40 O    -0.01662   -0.00051    0.00086
 41 O    -0.00000    0.01788   -0.24334
 42 O    -0.00000    0.03269   -0.10574
 43 Mo   -0.00000    0.28344   -0.46155
 44 Mo   -0.00000    0.04909   -2.40106
 45 O    -0.08784    0.39745    0.77678
 46 O     0.08784    0.39745    0.77678
 47 O     0.00000   -0.10033    0.17163
 48 O     0.00000   -0.00371    0.81532
 49 Mo    0.00000   -0.02104   -3.07873
 50 Mo    0.00000    0.00035    2.32690
 51 O     2.46341    0.00176   -0.42333
 52 O    -2.46341    0.00176   -0.42333
 53 O     0.00000   -0.02192    2.21042
 54 O    -0.00000    0.00812   -3.00051
 55 Mo    0.00000   -0.00645    0.20993
 56 Mo   -0.00000    0.08095   -1.06344
 57 O     2.55821   -0.04150   -0.23454
 58 O    -2.55821   -0.04150   -0.23454
 59 O     0.00000   -0.14850    2.22090
 60 O     0.00000   -0.06809    0.01393
 61 Mo    0.00000   -0.00614    0.07328
 62 Mo    0.00000    0.00090    0.01870
 63 O    -0.00338    0.01948   -0.00775
 64 O     0.00338    0.01948   -0.00775
 65 O     0.00000   -0.05604   -0.11370
 66 O    -0.00000    0.02588   -0.02927
 67 Mo    0.00000   -0.13637   -0.49720
 68 Mo    0.00000   -0.10846    0.31033
 69 O    -0.02173   -0.33709    0.62686
 70 O     0.02173   -0.33709    0.62686
 71 O    -0.00000    0.20721    0.19286
 72 N     0.00000   -0.45930   14.51103
 73 O    -0.00000    2.11127    7.54848

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          OMo   O  Moo O           
        O   O    N                 
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.266989   24.660730    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.809426   25.673375    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:53:36  -1.89   +inf  -624.262870    4      1      
iter:   2  20:56:24  -1.67  -2.08  -652.138213    35     1      
iter:   3  20:59:12  -2.11  -1.37  -624.148210    34     1      
iter:   4  21:01:59  -2.52  -2.17  -623.131042    4      1      
iter:   5  21:04:48  -3.08  -2.55  -623.075773    3      1      
iter:   6  21:07:36  -3.15  -2.71  -623.030355    2      1      
iter:   7  21:10:24  -3.29  -2.93  -623.049555    3      1      
iter:   8  21:13:12  -3.39  -2.76  -623.144472    3      1      
iter:   9  21:16:01  -3.10  -2.44  -622.967365    3      1      
iter:  10  21:18:49  -3.38  -2.98  -622.962627    3      1      
iter:  11  21:21:37  -3.70  -3.14  -622.964093    3      1      
iter:  12  21:24:25  -4.05  -3.22  -622.962938    3      1      
iter:  13  21:27:14  -4.00  -3.18  -622.971417    3      1      
iter:  14  21:30:03  -4.58  -3.30  -622.962185    2      1      
iter:  15  21:32:50  -4.50  -3.44  -622.965408    2      1      
iter:  16  21:35:38  -4.73  -3.71  -622.966876    2      1      
iter:  17  21:38:27  -5.21  -3.60  -622.963616    2      1      
iter:  18  21:41:16  -5.55  -3.84  -622.964435    2      1      
iter:  19  21:44:03  -5.75  -4.02  -622.965418    2      1      
iter:  20  21:46:51  -5.73  -3.84  -622.964713    2      1      
iter:  21  21:49:39  -5.71  -4.06  -622.963442    2      1      
iter:  22  21:52:28  -5.72  -4.23  -622.963987    2      1      
iter:  23  21:55:16  -6.05  -4.39  -622.963256    2      1      
iter:  24  21:58:04  -6.20  -4.31  -622.963493    2      1      
iter:  25  22:00:52  -6.56  -4.60  -622.963938    2      1      
iter:  26  22:03:40  -6.96  -4.54  -622.963620    2      1      
iter:  27  22:06:30  -7.19  -4.87  -622.963774    2      1      
iter:  28  22:09:18  -7.33  -5.07  -622.963722    2      1      
iter:  29  22:12:06  -7.68  -5.19  -622.963731    2      1      

Converged after 29 iterations.

Dipole moment: (-59.250433, -28.314357, -0.505325) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +242.510797
Potential:     -440.169649
External:        +0.000000
XC:            -436.796132
Entropy (-ST):   -1.375911
Local:          +12.179209
--------------------------
Free energy:   -623.651686
Extrapolated:  -622.963731

Fermi level: -5.34319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25529    0.06519
  0   316     -5.21569    0.04853
  0   317     -5.20486    0.04455
  0   318     -5.15904    0.03042

  1   315     -5.48724    0.35934
  1   316     -5.47357    0.34954
  1   317     -5.44450    0.32605
  1   318     -5.36607    0.24753



Forces in eV/Ang:
  0 O     0.00000   -0.00898    0.76056
  1 Mo   -0.00000    0.06006   -3.08418
  2 Mo    0.00000    0.00002    2.35791
  3 O     2.46905    0.00196   -0.42006
  4 O    -2.46905    0.00196   -0.42006
  5 O     0.00000   -0.02481    2.49192
  6 O    -0.00000    0.00270   -3.05903
  7 Mo    0.00000   -0.19013   -0.00458
  8 Mo   -0.00000    0.13631    0.29478
  9 O     2.61796    0.07097   -0.21696
 10 O    -2.61796    0.07097   -0.21696
 11 O     0.00000   -0.01023    2.19786
 12 O     0.00000   -0.03734   -0.03580
 13 Mo   -0.00000    0.06816   -0.01206
 14 Mo    0.00000   -0.00987   -0.05141
 15 O     0.00934    0.01653   -0.00871
 16 O    -0.00934    0.01653   -0.00871
 17 O     0.00000   -0.12378    0.39725
 18 O    -0.00000    0.00825    0.09231
 19 Mo    0.00000   -0.13191    0.02132
 20 Mo    0.00000   -1.10044  -17.86905
 21 O     0.24224   -0.09823    0.29282
 22 O    -0.24224   -0.09823    0.29282
 23 O     0.00000   -0.26026    0.11904
 24 O    -0.00000    0.00656    0.78376
 25 Mo    0.00000   -0.01102   -3.08165
 26 Mo    0.00000   -0.00068    2.34977
 27 O     2.47401   -0.00376   -0.41875
 28 O    -2.47401   -0.00376   -0.41875
 29 O     0.00000   -0.00243    2.41833
 30 O     0.00000   -0.01196   -3.02672
 31 Mo   -0.00000    0.20621    0.02763
 32 Mo    0.00000   -0.16075    0.19192
 33 O     2.63464   -0.03983   -0.20578
 34 O    -2.63464   -0.03983   -0.20578
 35 O    -0.00000    0.08023    2.22459
 36 O    -0.00000    0.13402   -0.07290
 37 Mo   -0.00000    0.03422    0.06899
 38 Mo    0.00000   -0.02358    0.09233
 39 O     0.01761   -0.00115    0.00155
 40 O    -0.01761   -0.00115    0.00155
 41 O    -0.00000    0.01479   -0.24856
 42 O    -0.00000    0.03045   -0.10168
 43 Mo   -0.00000    0.27826   -0.46620
 44 Mo   -0.00000    0.04334   -2.39858
 45 O    -0.11368    0.36481    0.76165
 46 O     0.11368    0.36481    0.76165
 47 O     0.00000   -0.10044    0.17686
 48 O     0.00000   -0.00371    0.81499
 49 Mo    0.00000   -0.02109   -3.07849
 50 Mo    0.00000    0.00033    2.32680
 51 O     2.46301    0.00178   -0.42376
 52 O    -2.46301    0.00178   -0.42376
 53 O     0.00000   -0.02194    2.20966
 54 O    -0.00000    0.00806   -3.00075
 55 Mo    0.00000   -0.00623    0.20927
 56 Mo   -0.00000    0.08044   -1.06375
 57 O     2.55815   -0.04145   -0.23484
 58 O    -2.55815   -0.04145   -0.23484
 59 O     0.00000   -0.14858    2.22150
 60 O     0.00000   -0.06837    0.01380
 61 Mo    0.00000   -0.00612    0.06982
 62 Mo    0.00000   -0.00005    0.01538
 63 O    -0.00269    0.01950   -0.00729
 64 O     0.00269    0.01950   -0.00729
 65 O     0.00000   -0.06037   -0.11546
 66 O    -0.00000    0.02699   -0.02511
 67 Mo    0.00000   -0.13620   -0.49955
 68 Mo    0.00000   -0.07532    0.33936
 69 O    -0.02440   -0.33527    0.62198
 70 O     0.02440   -0.33527    0.62198
 71 O    -0.00000    0.20703    0.19712
 72 N     0.00000   -0.53144    9.76185
 73 O    -0.00000    1.97905    7.18120

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          OMo   O   Mo O           
        O   O    N Mo              
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.268889   24.690893    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.827758   25.708927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:18:24  -1.83   +inf  -625.025158    35     1      
iter:   2  22:21:13  -1.64  -2.05  -654.147701    38     1      
iter:   3  22:24:01  -1.99  -1.37  -624.932532    36     1      
iter:   4  22:26:49  -2.44  -2.06  -623.728790    4      1      
iter:   5  22:29:37  -2.98  -2.56  -623.697804    3      1      
iter:   6  22:32:25  -3.11  -2.57  -623.651474    3      1      
iter:   7  22:35:13  -3.12  -2.67  -623.612618    3      1      
iter:   8  22:38:02  -2.62  -2.69  -624.113584    4      1      
iter:   9  22:40:50  -2.82  -2.17  -623.506856    3      1      
iter:  10  22:43:38  -3.19  -2.78  -623.492502    3      1      
iter:  11  22:46:26  -3.53  -2.91  -623.492502    3      1      
iter:  12  22:49:15  -3.70  -2.96  -623.488293    3      1      
iter:  13  22:52:02  -4.04  -3.49  -623.485674    3      1      
iter:  14  22:54:50  -4.07  -3.41  -623.491031    2      1      
iter:  15  22:57:38  -3.89  -3.43  -623.490463    3      1      
iter:  16  23:00:26  -4.28  -3.41  -623.484516    2      1      
iter:  17  23:03:15  -4.57  -3.78  -623.489678    2      1      
iter:  18  23:06:03  -4.90  -3.48  -623.485263    3      1      
iter:  19  23:08:51  -5.07  -3.66  -623.489987    3      1      
iter:  20  23:11:39  -5.22  -3.51  -623.487438    2      1      
iter:  21  23:14:27  -5.19  -3.75  -623.486991    2      1      
iter:  22  23:17:16  -5.65  -3.83  -623.485954    2      1      
iter:  23  23:20:04  -5.91  -4.11  -623.486377    2      1      
iter:  24  23:22:52  -6.16  -4.00  -623.485643    2      1      
iter:  25  23:25:40  -6.13  -4.28  -623.484455    2      1      
iter:  26  23:28:28  -6.42  -4.02  -623.485298    2      1      
iter:  27  23:31:17  -6.81  -4.81  -623.485342    2      1      
iter:  28  23:34:05  -6.98  -4.88  -623.485161    2      1      
iter:  29  23:36:53  -7.38  -4.71  -623.485258    2      1      
iter:  30  23:39:41  -7.37  -4.90  -623.485343    2      1      
iter:  31  23:42:29  -7.31  -5.02  -623.485295    2      1      
iter:  32  23:45:17  -7.34  -5.01  -623.485356    2      1      
iter:  33  23:48:06  -7.53  -5.14  -623.485466    2      1      

Converged after 33 iterations.

Dipole moment: (-59.250354, -28.310665, -0.515179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +234.702622
Potential:     -434.167890
External:        +0.000000
XC:            -435.591779
Entropy (-ST):   -1.377188
Local:          +12.260176
--------------------------
Free energy:   -624.174059
Extrapolated:  -623.485466

Fermi level: -5.35270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26472    0.06516
  0   316     -5.22499    0.04845
  0   317     -5.21443    0.04457
  0   318     -5.16862    0.03043

  1   315     -5.49648    0.35916
  1   316     -5.48355    0.34989
  1   317     -5.45374    0.32582
  1   318     -5.37538    0.24731



Forces in eV/Ang:
  0 O     0.00000   -0.00899    0.76118
  1 Mo   -0.00000    0.06019   -3.08403
  2 Mo    0.00000    0.00002    2.35910
  3 O     2.46872    0.00196   -0.41959
  4 O    -2.46872    0.00196   -0.41959
  5 O     0.00000   -0.02484    2.49182
  6 O    -0.00000    0.00272   -3.05878
  7 Mo    0.00000   -0.19026   -0.00500
  8 Mo   -0.00000    0.13642    0.29455
  9 O     2.61758    0.07112   -0.21721
 10 O    -2.61758    0.07112   -0.21721
 11 O     0.00000   -0.01009    2.19849
 12 O     0.00000   -0.03711   -0.03623
 13 Mo   -0.00000    0.06622   -0.01504
 14 Mo    0.00000   -0.00996   -0.05137
 15 O     0.01014    0.01691   -0.00906
 16 O    -0.01014    0.01691   -0.00906
 17 O     0.00000   -0.13030    0.43127
 18 O    -0.00000    0.00818    0.08707
 19 Mo    0.00000   -0.12405    0.02187
 20 Mo    0.00000   -0.98968  -14.47591
 21 O     0.21947   -0.07158    0.28830
 22 O    -0.21947   -0.07158    0.28830
 23 O     0.00000   -0.25923    0.11305
 24 O    -0.00000    0.00658    0.78441
 25 Mo    0.00000   -0.01106   -3.08155
 26 Mo    0.00000   -0.00070    2.35100
 27 O     2.47368   -0.00376   -0.41828
 28 O    -2.47368   -0.00376   -0.41828
 29 O     0.00000   -0.00233    2.41842
 30 O     0.00000   -0.01201   -3.02643
 31 Mo   -0.00000    0.20626    0.02736
 32 Mo    0.00000   -0.16065    0.19184
 33 O     2.63447   -0.03998   -0.20593
 34 O    -2.63447   -0.03998   -0.20593
 35 O    -0.00000    0.08007    2.22457
 36 O    -0.00000    0.13432   -0.07175
 37 Mo   -0.00000    0.04246    0.05507
 38 Mo    0.00000   -0.02269    0.08994
 39 O     0.01831   -0.00163    0.00141
 40 O    -0.01831   -0.00163    0.00141
 41 O    -0.00000    0.01416   -0.24999
 42 O    -0.00000    0.03009   -0.10006
 43 Mo   -0.00000    0.27008   -0.46307
 44 Mo   -0.00000    0.03950   -2.39908
 45 O    -0.13536    0.33336    0.74209
 46 O     0.13536    0.33336    0.74209
 47 O     0.00000   -0.09990    0.17412
 48 O     0.00000   -0.00371    0.81569
 49 Mo    0.00000   -0.02119   -3.07833
 50 Mo    0.00000    0.00035    2.32810
 51 O     2.46268    0.00177   -0.42334
 52 O    -2.46268    0.00177   -0.42334
 53 O     0.00000   -0.02199    2.20946
 54 O    -0.00000    0.00808   -3.00052
 55 Mo    0.00000   -0.00613    0.20913
 56 Mo   -0.00000    0.08016   -1.06339
 57 O     2.55773   -0.04145   -0.23503
 58 O    -2.55773   -0.04145   -0.23503
 59 O     0.00000   -0.14861    2.22173
 60 O     0.00000   -0.06836    0.01300
 61 Mo    0.00000   -0.00730    0.06799
 62 Mo    0.00000   -0.00062    0.01302
 63 O    -0.00255    0.01940   -0.00748
 64 O     0.00255    0.01940   -0.00748
 65 O     0.00000   -0.06327   -0.11732
 66 O    -0.00000    0.02808   -0.02317
 67 Mo    0.00000   -0.13530   -0.49618
 68 Mo    0.00000   -0.05697    0.35923
 69 O    -0.02706   -0.33465    0.61759
 70 O     0.02706   -0.33465    0.61759
 71 O    -0.00000    0.20468    0.19393
 72 N     0.00000    0.00073    7.86282
 73 O    -0.00000    1.31037    5.69771

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          OMo   O   Mo O           
        O   O    N Mo              
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.276407   24.720969    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.848704   25.741956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:54:24  -1.91   +inf  -624.800884    36     1      
iter:   2  23:57:12  -1.87  -2.17  -640.862208    36     1      
iter:   3  00:00:01  -2.18  -1.46  -624.771601    36     1      
iter:   4  00:02:49  -2.66  -2.13  -624.043045    4      1      
iter:   5  00:05:37  -3.19  -2.71  -624.053381    3      1      
iter:   6  00:08:25  -3.32  -2.65  -624.045483    3      1      
iter:   7  00:11:12  -3.31  -2.64  -623.948374    3      1      
iter:   8  00:14:00  -2.70  -2.91  -623.939105    4      1      
iter:   9  00:16:48  -3.32  -2.63  -623.890674    3      1      
iter:  10  00:19:35  -3.67  -3.07  -623.889218    3      1      
iter:  11  00:22:23  -3.74  -3.37  -623.886995    3      1      
iter:  12  00:25:11  -4.06  -3.30  -623.887174    3      1      
iter:  13  00:27:58  -4.22  -3.48  -623.891735    3      1      
iter:  14  00:30:46  -4.27  -3.45  -623.886294    3      1      
iter:  15  00:33:34  -4.40  -3.64  -623.885610    2      1      
iter:  16  00:36:22  -4.74  -3.54  -623.891857    3      1      
iter:  17  00:39:10  -4.77  -3.48  -623.889274    2      1      
iter:  18  00:41:59  -4.94  -3.76  -623.886389    2      1      
iter:  19  00:44:47  -5.43  -3.85  -623.888493    2      1      
iter:  20  00:47:36  -5.71  -3.97  -623.888533    2      1      
iter:  21  00:50:24  -5.91  -3.94  -623.887049    2      1      
iter:  22  00:53:12  -6.18  -4.30  -623.887244    2      1      
iter:  23  00:56:00  -5.99  -4.43  -623.887555    2      1      
iter:  24  00:58:49  -6.40  -4.49  -623.887095    2      1      
iter:  25  01:01:37  -6.66  -4.51  -623.887255    2      1      
iter:  26  01:04:25  -6.79  -4.79  -623.887369    2      1      
iter:  27  01:07:13  -7.02  -4.86  -623.887256    2      1      
iter:  28  01:10:01  -7.36  -4.81  -623.887141    2      1      
iter:  29  01:12:49  -7.40  -4.71  -623.887461    2      1      

Converged after 29 iterations.

Dipole moment: (-59.250438, -28.308937, -0.518163) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +228.104238
Potential:     -429.082630
External:        +0.000000
XC:            -434.548333
Entropy (-ST):   -1.378880
Local:          +12.328704
--------------------------
Free energy:   -624.576902
Extrapolated:  -623.887461

Fermi level: -5.35601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26825    0.06526
  0   316     -5.22820    0.04842
  0   317     -5.21793    0.04464
  0   318     -5.17209    0.03048

  1   315     -5.49958    0.35902
  1   316     -5.48695    0.34996
  1   317     -5.45708    0.32585
  1   318     -5.37859    0.24720



Forces in eV/Ang:
  0 O     0.00000   -0.00900    0.76140
  1 Mo   -0.00000    0.06037   -3.08493
  2 Mo    0.00000    0.00002    2.35706
  3 O     2.46804    0.00197   -0.41984
  4 O    -2.46804    0.00197   -0.41984
  5 O     0.00000   -0.02481    2.49104
  6 O    -0.00000    0.00276   -3.05992
  7 Mo    0.00000   -0.19039   -0.00550
  8 Mo   -0.00000    0.13657    0.29469
  9 O     2.61762    0.07125   -0.21743
 10 O    -2.61762    0.07125   -0.21743
 11 O     0.00000   -0.01002    2.19928
 12 O     0.00000   -0.03651   -0.03685
 13 Mo   -0.00000    0.06423   -0.01695
 14 Mo    0.00000   -0.01000   -0.05105
 15 O     0.01125    0.01744   -0.00892
 16 O    -0.01125    0.01744   -0.00892
 17 O     0.00000   -0.13734    0.46650
 18 O     0.00000    0.00789    0.08257
 19 Mo    0.00000   -0.11686    0.02413
 20 Mo    0.00000   -0.89019  -11.61097
 21 O     0.20036   -0.04722    0.28754
 22 O    -0.20036   -0.04722    0.28754
 23 O     0.00000   -0.25732    0.10816
 24 O    -0.00000    0.00661    0.78468
 25 Mo    0.00000   -0.01111   -3.08241
 26 Mo    0.00000   -0.00069    2.34900
 27 O     2.47297   -0.00376   -0.41852
 28 O    -2.47297   -0.00376   -0.41852
 29 O     0.00000   -0.00231    2.41782
 30 O     0.00000   -0.01205   -3.02749
 31 Mo   -0.00000    0.20624    0.02678
 32 Mo    0.00000   -0.16058    0.19186
 33 O     2.63483   -0.04012   -0.20615
 34 O    -2.63483   -0.04012   -0.20615
 35 O    -0.00000    0.07996    2.22490
 36 O    -0.00000    0.13465   -0.07073
 37 Mo   -0.00000    0.05128    0.04214
 38 Mo    0.00000   -0.02190    0.08760
 39 O     0.01922   -0.00203    0.00164
 40 O    -0.01922   -0.00203    0.00164
 41 O    -0.00000    0.01508   -0.24667
 42 O    -0.00000    0.02953   -0.09856
 43 Mo   -0.00000    0.26119   -0.46024
 44 Mo   -0.00000    0.03707   -2.37943
 45 O    -0.15481    0.30512    0.72416
 46 O     0.15481    0.30512    0.72416
 47 O     0.00000   -0.09976    0.17461
 48 O     0.00000   -0.00372    0.81600
 49 Mo    0.00000   -0.02132   -3.07920
 50 Mo    0.00000    0.00034    2.32614
 51 O     2.46198    0.00176   -0.42365
 52 O    -2.46198    0.00176   -0.42365
 53 O     0.00000   -0.02201    2.20852
 54 O    -0.00000    0.00808   -3.00164
 55 Mo    0.00000   -0.00599    0.20887
 56 Mo   -0.00000    0.07985   -1.06270
 57 O     2.55770   -0.04142   -0.23524
 58 O    -2.55770   -0.04142   -0.23524
 59 O     0.00000   -0.14859    2.22224
 60 O     0.00000   -0.06830    0.01207
 61 Mo    0.00000   -0.00912    0.06755
 62 Mo    0.00000   -0.00115    0.01075
 63 O    -0.00215    0.01918   -0.00737
 64 O     0.00215    0.01918   -0.00737
 65 O     0.00000   -0.06305   -0.12052
 66 O    -0.00000    0.02913   -0.02090
 67 Mo    0.00000   -0.13285   -0.49113
 68 Mo    0.00000   -0.04861    0.38522
 69 O    -0.03100   -0.33417    0.61279
 70 O     0.03100   -0.33417    0.61279
 71 O    -0.00000    0.20301    0.19248
 72 N    -0.00000    0.30246    5.98842
 73 O    -0.00000    0.91184    4.63122

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          OMo   O   Mo O           
        O   O    N Mo              
         Mo   O  Mo OO             
          O                        
       Mo   Oo     OO              
        O Mo   O    Mo  O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo OO             
       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    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.286554   24.744169    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.867222   25.768443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:08  -2.11   +inf  -624.710032    3      1      
iter:   2  01:21:56  -2.09  -2.28  -633.737574    35     1      
iter:   3  01:24:43  -2.33  -1.60  -624.973436    36     1      
iter:   4  01:27:31  -2.83  -2.15  -624.241110    4      1      
iter:   5  01:30:20  -3.43  -2.80  -624.239658    3      1      
iter:   6  01:33:08  -3.50  -2.76  -624.233501    3      1      
iter:   7  01:35:56  -3.50  -2.74  -624.173034    3      1      
iter:   8  01:38:45  -2.99  -2.99  -624.146158    3      1      
iter:   9  01:41:33  -3.65  -2.93  -624.140480    3      1      
iter:  10  01:44:21  -4.04  -3.42  -624.141471    3      1      
iter:  11  01:47:09  -4.13  -3.62  -624.138056    2      1      
iter:  12  01:49:58  -4.52  -3.42  -624.142632    2      1      
iter:  13  01:52:46  -4.59  -3.55  -624.142148    2      1      
iter:  14  01:55:36  -4.69  -3.65  -624.140327    3      1      
iter:  15  01:58:23  -4.67  -3.85  -624.138607    2      1      
iter:  16  02:01:11  -4.86  -3.72  -624.142785    3      1      
iter:  17  02:04:00  -4.99  -3.64  -624.140741    2      1      
iter:  18  02:06:48  -5.39  -4.06  -624.140122    2      1      
iter:  19  02:09:36  -5.95  -4.33  -624.140809    2      1      
iter:  20  02:12:24  -6.14  -4.15  -624.140898    2      1      
iter:  21  02:15:12  -6.32  -4.14  -624.139604    2      1      
iter:  22  02:18:00  -6.30  -4.23  -624.140225    2      1      
iter:  23  02:20:49  -6.35  -4.61  -624.140348    2      1      
iter:  24  02:23:38  -6.87  -4.49  -624.139896    2      1      
iter:  25  02:26:26  -7.18  -4.66  -624.139988    2      1      
iter:  26  02:29:14  -7.35  -4.88  -624.140124    2      1      
iter:  27  02:32:02  -7.63  -5.02  -624.139990    2      1      

Converged after 27 iterations.

Dipole moment: (-59.250202, -28.304413, -0.521254) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +223.346715
Potential:     -425.395070
External:        +0.000000
XC:            -433.778549
Entropy (-ST):   -1.380845
Local:          +12.377337
--------------------------
Free energy:   -624.830412
Extrapolated:  -624.139990

Fermi level: -5.35832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.27051    0.06524
  0   316     -5.23113    0.04865
  0   317     -5.22054    0.04475
  0   318     -5.17470    0.03056

  1   315     -5.50151    0.35875
  1   316     -5.48882    0.34963
  1   317     -5.45972    0.32614
  1   318     -5.38146    0.24782



Forces in eV/Ang:
  0 O     0.00000   -0.00900    0.76084
  1 Mo   -0.00000    0.06063   -3.08387
  2 Mo    0.00000    0.00004    2.35804
  3 O     2.46968    0.00198   -0.41973
  4 O    -2.46968    0.00198   -0.41973
  5 O     0.00000   -0.02481    2.49183
  6 O    -0.00000    0.00283   -3.05835
  7 Mo    0.00000   -0.19045   -0.00424
  8 Mo   -0.00000    0.13676    0.29609
  9 O     2.61766    0.07134   -0.21658
 10 O    -2.61766    0.07134   -0.21658
 11 O     0.00000   -0.00999    2.20013
 12 O     0.00000   -0.03602   -0.03681
 13 Mo   -0.00000    0.06279   -0.01779
 14 Mo    0.00000   -0.00979   -0.04957
 15 O     0.01126    0.01775   -0.00870
 16 O    -0.01126    0.01775   -0.00870
 17 O     0.00000   -0.14264    0.49325
 18 O     0.00000    0.00756    0.07870
 19 Mo    0.00000   -0.11138    0.02411
 20 Mo    0.00000   -0.79969   -9.65199
 21 O     0.18612   -0.02806    0.28815
 22 O    -0.18612   -0.02806    0.28815
 23 O     0.00000   -0.25507    0.10517
 24 O    -0.00000    0.00661    0.78416
 25 Mo    0.00000   -0.01119   -3.08131
 26 Mo    0.00000   -0.00068    2.35006
 27 O     2.47456   -0.00376   -0.41841
 28 O    -2.47456   -0.00376   -0.41841
 29 O     0.00000   -0.00228    2.41867
 30 O     0.00000   -0.01215   -3.02588
 31 Mo   -0.00000    0.20615    0.02791
 32 Mo    0.00000   -0.16061    0.19307
 33 O     2.63513   -0.04023   -0.20532
 34 O    -2.63513   -0.04023   -0.20532
 35 O    -0.00000    0.07987    2.22525
 36 O    -0.00000    0.13486   -0.06961
 37 Mo   -0.00000    0.05834    0.03380
 38 Mo    0.00000   -0.02178    0.08678
 39 O     0.01933   -0.00236    0.00173
 40 O    -0.01933   -0.00236    0.00173
 41 O    -0.00000    0.01634   -0.24187
 42 O    -0.00000    0.02885   -0.09725
 43 Mo   -0.00000    0.25254   -0.45994
 44 Mo   -0.00000    0.03752   -2.36414
 45 O    -0.16770    0.28588    0.70946
 46 O     0.16770    0.28588    0.70946
 47 O     0.00000   -0.09774    0.17427
 48 O     0.00000   -0.00372    0.81553
 49 Mo    0.00000   -0.02148   -3.07813
 50 Mo    0.00000    0.00031    2.32723
 51 O     2.46360    0.00176   -0.42359
 52 O    -2.46360    0.00176   -0.42359
 53 O     0.00000   -0.02207    2.20917
 54 O    -0.00000    0.00814   -3.00014
 55 Mo    0.00000   -0.00587    0.21016
 56 Mo   -0.00000    0.07971   -1.06106
 57 O     2.55769   -0.04138   -0.23436
 58 O    -2.55769   -0.04138   -0.23436
 59 O     0.00000   -0.14857    2.22284
 60 O     0.00000   -0.06823    0.01191
 61 Mo    0.00000   -0.01084    0.06800
 62 Mo    0.00000   -0.00130    0.00962
 63 O    -0.00249    0.01906   -0.00735
 64 O     0.00249    0.01906   -0.00735
 65 O     0.00000   -0.06091   -0.12228
 66 O    -0.00000    0.02996   -0.01896
 67 Mo    0.00000   -0.13198   -0.48745
 68 Mo    0.00000   -0.04834    0.40801
 69 O    -0.03464   -0.33414    0.60810
 70 O     0.03464   -0.33414    0.60810
 71 O    -0.00000    0.20107    0.18998
 72 N    -0.00000    0.53469    4.84555
 73 O    -0.00000    0.57418    3.82799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.298522   24.764684    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.883644   25.792076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:39:02  -2.22   +inf  -625.133046    3      1      
iter:   2  02:41:49  -1.89  -2.19  -642.613444    34     1      
iter:   3  02:44:38  -2.26  -1.44  -624.927586    36     1      
iter:   4  02:47:27  -2.73  -2.25  -624.423375    4      1      
iter:   5  02:50:15  -3.27  -2.76  -624.426331    3      1      
iter:   6  02:53:04  -3.39  -2.75  -624.421679    3      1      
iter:   7  02:55:53  -3.55  -2.77  -624.365133    3      1      
iter:   8  02:58:41  -3.01  -3.03  -624.358900    3      1      
iter:   9  03:01:29  -3.60  -2.71  -624.328801    3      1      
iter:  10  03:04:18  -3.90  -3.31  -624.326776    2      1      
iter:  11  03:07:05  -4.07  -3.13  -624.328674    3      1      
iter:  12  03:09:54  -4.15  -3.25  -624.326516    3      1      
iter:  13  03:12:42  -4.39  -3.66  -624.328184    3      1      
iter:  14  03:15:32  -4.60  -3.72  -624.325048    3      1      
iter:  15  03:18:20  -4.71  -3.56  -624.326924    2      1      
iter:  16  03:21:09  -5.09  -3.96  -624.328099    3      1      
iter:  17  03:23:57  -5.19  -3.81  -624.330216    3      1      
iter:  18  03:26:46  -5.49  -3.58  -624.328588    3      1      
iter:  19  03:29:35  -5.50  -3.80  -624.328677    2      1      
iter:  20  03:32:23  -5.36  -3.82  -624.326886    2      1      
iter:  21  03:35:12  -6.18  -4.39  -624.327345    2      1      
iter:  22  03:38:01  -6.57  -4.24  -624.327606    2      1      
iter:  23  03:40:50  -6.31  -4.13  -624.326754    2      1      
iter:  24  03:43:38  -6.85  -4.77  -624.326930    2      1      
iter:  25  03:46:27  -7.05  -4.72  -624.326786    2      1      
iter:  26  03:49:15  -7.19  -4.73  -624.326681    2      1      
iter:  27  03:52:03  -7.70  -4.80  -624.326671    2      1      

Converged after 27 iterations.

Dipole moment: (-59.250145, -28.300761, -0.520828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +219.554620
Potential:     -422.449885
External:        +0.000000
XC:            -433.154337
Entropy (-ST):   -1.382342
Local:          +12.414102
--------------------------
Free energy:   -625.017842
Extrapolated:  -624.326671

Fermi level: -5.35831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.27076    0.06536
  0   316     -5.23120    0.04868
  0   317     -5.22076    0.04483
  0   318     -5.17490    0.03061

  1   315     -5.50129    0.35861
  1   316     -5.48873    0.34957
  1   317     -5.45981    0.32622
  1   318     -5.38150    0.24787



Forces in eV/Ang:
  0 O     0.00000   -0.00902    0.76017
  1 Mo   -0.00000    0.06080   -3.08456
  2 Mo    0.00000    0.00004    2.35477
  3 O     2.46972    0.00198   -0.42077
  4 O    -2.46972    0.00198   -0.42077
  5 O     0.00000   -0.02481    2.49160
  6 O    -0.00000    0.00291   -3.05840
  7 Mo    0.00000   -0.19055   -0.00377
  8 Mo   -0.00000    0.13695    0.29686
  9 O     2.61769    0.07143   -0.21622
 10 O    -2.61769    0.07143   -0.21622
 11 O     0.00000   -0.00999    2.20104
 12 O     0.00000   -0.03529   -0.03711
 13 Mo   -0.00000    0.06151   -0.01827
 14 Mo    0.00000   -0.00964   -0.04872
 15 O     0.01172    0.01813   -0.00810
 16 O    -0.01172    0.01813   -0.00810
 17 O     0.00000   -0.14802    0.51811
 18 O     0.00000    0.00710    0.07436
 19 Mo    0.00000   -0.10641    0.02648
 20 Mo    0.00000   -0.70359   -8.10354
 21 O     0.17338   -0.01136    0.29088
 22 O    -0.17338   -0.01136    0.29088
 23 O     0.00000   -0.25330    0.10441
 24 O    -0.00000    0.00663    0.78352
 25 Mo    0.00000   -0.01123   -3.08199
 26 Mo    0.00000   -0.00067    2.34683
 27 O     2.47457   -0.00377   -0.41945
 28 O    -2.47457   -0.00377   -0.41945
 29 O     0.00000   -0.00226    2.41856
 30 O     0.00000   -0.01219   -3.02589
 31 Mo   -0.00000    0.20602    0.02818
 32 Mo    0.00000   -0.16058    0.19370
 33 O     2.63543   -0.04033   -0.20500
 34 O    -2.63543   -0.04033   -0.20500
 35 O    -0.00000    0.07989    2.22584
 36 O    -0.00000    0.13521   -0.06870
 37 Mo   -0.00000    0.06432    0.02638
 38 Mo    0.00000   -0.02145    0.08571
 39 O     0.01972   -0.00260    0.00221
 40 O    -0.01972   -0.00260    0.00221
 41 O    -0.00000    0.01726   -0.23909
 42 O    -0.00000    0.02880   -0.09598
 43 Mo   -0.00000    0.24538   -0.45846
 44 Mo   -0.00000    0.03460   -2.35023
 45 O    -0.17767    0.26928    0.69699
 46 O     0.17767    0.26928    0.69699
 47 O     0.00000   -0.09624    0.17606
 48 O     0.00000   -0.00373    0.81496
 49 Mo    0.00000   -0.02160   -3.07876
 50 Mo    0.00000    0.00030    2.32405
 51 O     2.46361    0.00175   -0.42467
 52 O    -2.46361    0.00175   -0.42467
 53 O     0.00000   -0.02211    2.20884
 54 O    -0.00000    0.00814   -3.00024
 55 Mo    0.00000   -0.00570    0.21073
 56 Mo   -0.00000    0.07948   -1.05991
 57 O     2.55764   -0.04134   -0.23399
 58 O    -2.55764   -0.04134   -0.23399
 59 O     0.00000   -0.14858    2.22358
 60 O     0.00000   -0.06836    0.01149
 61 Mo    0.00000   -0.01272    0.06813
 62 Mo    0.00000   -0.00163    0.00809
 63 O    -0.00231    0.01880   -0.00697
 64 O     0.00231    0.01880   -0.00697
 65 O     0.00000   -0.05686   -0.12491
 66 O    -0.00000    0.03020   -0.01691
 67 Mo    0.00000   -0.13171   -0.48396
 68 Mo    0.00000   -0.05103    0.43256
 69 O    -0.03684   -0.33328    0.60462
 70 O     0.03684   -0.33328    0.60462
 71 O    -0.00000    0.20029    0.18926
 72 N    -0.00000    0.73425    3.94508
 73 O    -0.00000    0.30598    3.21393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.312231   24.782652    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.897985   25.813481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:59:06  -2.33   +inf  -625.186976    3      1      
iter:   2  04:01:54  -1.93  -2.21  -641.246615    35     1      
iter:   3  04:04:42  -2.31  -1.45  -624.998388    36     1      
iter:   4  04:07:30  -2.78  -2.27  -624.545622    4      1      
iter:   5  04:10:18  -3.33  -2.77  -624.545490    3      1      
iter:   6  04:13:06  -3.45  -2.81  -624.543648    3      1      
iter:   7  04:15:54  -3.70  -2.82  -624.498093    3      1      
iter:   8  04:18:41  -3.17  -3.09  -624.485500    3      1      
iter:   9  04:21:31  -3.74  -2.80  -624.468071    3      1      
iter:  10  04:24:18  -4.00  -3.39  -624.465744    2      1      
iter:  11  04:27:07  -4.18  -3.22  -624.468485    3      1      
iter:  12  04:29:55  -4.32  -3.34  -624.466221    3      1      
iter:  13  04:32:42  -4.58  -3.70  -624.468286    2      1      
iter:  14  04:35:31  -4.79  -3.75  -624.464957    3      1      
iter:  15  04:38:19  -4.82  -3.53  -624.466575    2      1      
iter:  16  04:41:07  -5.18  -4.02  -624.468491    3      1      
iter:  17  04:43:56  -5.30  -3.79  -624.468047    3      1      
iter:  18  04:46:44  -5.69  -3.90  -624.468113    3      1      
iter:  19  04:49:32  -5.91  -3.93  -624.468461    2      1      
iter:  20  04:52:20  -5.73  -3.88  -624.466976    2      1      
iter:  21  04:55:09  -6.33  -4.45  -624.467043    2      1      
iter:  22  04:57:57  -6.70  -4.48  -624.467345    2      1      
iter:  23  05:00:45  -6.62  -4.30  -624.466825    2      1      
iter:  24  05:03:33  -6.83  -4.65  -624.466525    2      1      
iter:  25  05:06:21  -7.22  -4.42  -624.466802    2      1      
iter:  26  05:09:09  -7.18  -4.90  -624.466966    2      1      
iter:  27  05:11:57  -7.16  -4.84  -624.466631    2      1      
iter:  28  05:14:45  -7.45  -4.65  -624.466736    2      1      

Converged after 28 iterations.

Dipole moment: (-59.249970, -28.297250, -0.517917) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +216.579736
Potential:     -420.140694
External:        +0.000000
XC:            -432.654109
Entropy (-ST):   -1.383596
Local:          +12.440129
--------------------------
Free energy:   -625.158534
Extrapolated:  -624.466736

Fermi level: -5.35538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26809    0.06548
  0   316     -5.22824    0.04867
  0   317     -5.21802    0.04490
  0   318     -5.17214    0.03066

  1   315     -5.49809    0.35842
  1   316     -5.48594    0.34967
  1   317     -5.45685    0.32619
  1   318     -5.37851    0.24780



Forces in eV/Ang:
  0 O     0.00000   -0.00902    0.76033
  1 Mo   -0.00000    0.06092   -3.08400
  2 Mo    0.00000    0.00006    2.35621
  3 O     2.46967    0.00198   -0.42018
  4 O    -2.46967    0.00198   -0.42018
  5 O     0.00000   -0.02483    2.49138
  6 O    -0.00000    0.00299   -3.05876
  7 Mo    0.00000   -0.19075   -0.00438
  8 Mo   -0.00000    0.13712    0.29671
  9 O     2.61753    0.07153   -0.21665
 10 O    -2.61753    0.07153   -0.21665
 11 O     0.00000   -0.00991    2.20151
 12 O     0.00000   -0.03467   -0.03806
 13 Mo   -0.00000    0.05970   -0.02009
 14 Mo    0.00000   -0.00915   -0.04886
 15 O     0.01238    0.01842   -0.00817
 16 O    -0.01238    0.01842   -0.00817
 17 O     0.00000   -0.15278    0.54009
 18 O     0.00000    0.00646    0.07154
 19 Mo    0.00000   -0.10241    0.02642
 20 Mo    0.00000   -0.60096   -6.87442
 21 O     0.16117    0.00409    0.29382
 22 O    -0.16117    0.00409    0.29382
 23 O     0.00000   -0.25198    0.10453
 24 O    -0.00000    0.00661    0.78371
 25 Mo    0.00000   -0.01123   -3.08145
 26 Mo    0.00000   -0.00069    2.34837
 27 O     2.47449   -0.00377   -0.41887
 28 O    -2.47449   -0.00377   -0.41887
 29 O     0.00000   -0.00223    2.41850
 30 O     0.00000   -0.01222   -3.02624
 31 Mo   -0.00000    0.20595    0.02748
 32 Mo    0.00000   -0.16053    0.19329
 33 O     2.63552   -0.04043   -0.20537
 34 O    -2.63552   -0.04043   -0.20537
 35 O    -0.00000    0.07981    2.22586
 36 O    -0.00000    0.13529   -0.06804
 37 Mo   -0.00000    0.06979    0.01909
 38 Mo    0.00000   -0.02110    0.08390
 39 O     0.02003   -0.00293    0.00199
 40 O    -0.02003   -0.00293    0.00199
 41 O    -0.00000    0.01789   -0.23998
 42 O    -0.00000    0.02869   -0.09395
 43 Mo   -0.00000    0.23903   -0.46037
 44 Mo   -0.00000    0.03524   -2.35487
 45 O    -0.18472    0.25750    0.68382
 46 O     0.18472    0.25750    0.68382
 47 O     0.00000   -0.09462    0.17718
 48 O     0.00000   -0.00373    0.81521
 49 Mo    0.00000   -0.02168   -3.07815
 50 Mo    0.00000    0.00031    2.32564
 51 O     2.46354    0.00175   -0.42414
 52 O    -2.46354    0.00175   -0.42414
 53 O     0.00000   -0.02214    2.20859
 54 O    -0.00000    0.00813   -3.00069
 55 Mo    0.00000   -0.00553    0.21019
 56 Mo   -0.00000    0.07930   -1.06000
 57 O     2.55747   -0.04131   -0.23441
 58 O    -2.55747   -0.04131   -0.23441
 59 O     0.00000   -0.14855    2.22384
 60 O     0.00000   -0.06827    0.01107
 61 Mo    0.00000   -0.01414    0.06812
 62 Mo    0.00000   -0.00228    0.00572
 63 O    -0.00206    0.01873   -0.00709
 64 O     0.00206    0.01873   -0.00709
 65 O     0.00000   -0.05335   -0.12761
 66 O    -0.00000    0.03041   -0.01470
 67 Mo    0.00000   -0.13263   -0.48355
 68 Mo    0.00000   -0.06029    0.45337
 69 O    -0.04011   -0.33281    0.60079
 70 O     0.04011   -0.33281    0.60079
 71 O    -0.00000    0.20079    0.18903
 72 N    -0.00000    0.79199    3.02298
 73 O    -0.00000    0.15922    2.82377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.327003   24.798198    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.911141   25.833916    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:04  -2.39   +inf  -625.181975    3      1      
iter:   2  05:23:53  -2.00  -2.25  -638.717967    34     1      
iter:   3  05:26:42  -2.37  -1.49  -625.031239    36     1      
iter:   4  05:29:30  -2.87  -2.29  -624.640907    4      1      
iter:   5  05:32:18  -3.43  -2.83  -624.644450    3      1      
iter:   6  05:35:05  -3.54  -2.84  -624.645646    3      1      
iter:   7  05:37:53  -3.80  -2.83  -624.601252    3      1      
iter:   8  05:40:41  -3.26  -3.12  -624.585399    3      1      
iter:   9  05:43:30  -3.84  -2.88  -624.575005    3      1      
iter:  10  05:46:19  -4.07  -3.41  -624.574614    2      1      
iter:  11  05:49:07  -4.18  -3.62  -624.573047    3      1      
iter:  12  05:51:55  -4.53  -3.52  -624.574062    3      1      
iter:  13  05:54:43  -4.75  -3.74  -624.576817    3      1      
iter:  14  05:57:32  -4.99  -3.65  -624.573975    2      1      
iter:  15  06:00:20  -4.94  -3.90  -624.573221    2      1      
iter:  16  06:03:08  -5.11  -3.76  -624.576253    2      1      
iter:  17  06:05:56  -5.30  -3.80  -624.575301    2      1      
iter:  18  06:08:45  -5.64  -4.04  -624.574043    2      1      
iter:  19  06:11:33  -5.94  -4.18  -624.575127    2      1      
iter:  20  06:14:22  -6.29  -4.17  -624.575134    2      1      
iter:  21  06:17:10  -6.42  -4.15  -624.574339    2      1      
iter:  22  06:19:59  -6.62  -4.57  -624.574315    2      1      
iter:  23  06:22:47  -6.65  -4.66  -624.574359    2      1      
iter:  24  06:25:35  -7.07  -4.84  -624.574345    2      1      
iter:  25  06:28:23  -7.26  -4.84  -624.574435    2      1      
iter:  26  06:31:11  -7.73  -5.07  -624.574279    2      1      

Converged after 26 iterations.

Dipole moment: (-59.249797, -28.292367, -0.516677) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +213.990419
Potential:     -418.125587
External:        +0.000000
XC:            -432.211443
Entropy (-ST):   -1.384867
Local:          +12.464765
--------------------------
Free energy:   -625.266712
Extrapolated:  -624.574279

Fermi level: -5.35405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26704    0.06560
  0   316     -5.22703    0.04872
  0   317     -5.21692    0.04498
  0   318     -5.17104    0.03072

  1   315     -5.49651    0.35825
  1   316     -5.48449    0.34959
  1   317     -5.45559    0.32625
  1   318     -5.37728    0.24791



Forces in eV/Ang:
  0 O     0.00000   -0.00902    0.76013
  1 Mo   -0.00000    0.06105   -3.08357
  2 Mo    0.00000    0.00007    2.35622
  3 O     2.47000    0.00198   -0.42019
  4 O    -2.47000    0.00198   -0.42019
  5 O     0.00000   -0.02483    2.49144
  6 O    -0.00000    0.00308   -3.05818
  7 Mo    0.00000   -0.19092   -0.00409
  8 Mo   -0.00000    0.13730    0.29732
  9 O     2.61741    0.07161   -0.21638
 10 O    -2.61741    0.07161   -0.21638
 11 O     0.00000   -0.00987    2.20204
 12 O     0.00000   -0.03405   -0.03877
 13 Mo   -0.00000    0.05828   -0.02102
 14 Mo    0.00000   -0.00872   -0.04834
 15 O     0.01277    0.01867   -0.00788
 16 O    -0.01277    0.01867   -0.00788
 17 O     0.00000   -0.15727    0.56038
 18 O     0.00000    0.00563    0.06889
 19 Mo    0.00000   -0.09795    0.02732
 20 Mo    0.00000   -0.49367   -5.86794
 21 O     0.14928    0.01809    0.29699
 22 O    -0.14928    0.01809    0.29699
 23 O     0.00000   -0.25051    0.10491
 24 O    -0.00000    0.00661    0.78352
 25 Mo    0.00000   -0.01124   -3.08100
 26 Mo    0.00000   -0.00070    2.34847
 27 O     2.47479   -0.00377   -0.41888
 28 O    -2.47479   -0.00377   -0.41888
 29 O     0.00000   -0.00221    2.41866
 30 O     0.00000   -0.01225   -3.02567
 31 Mo   -0.00000    0.20586    0.02760
 32 Mo    0.00000   -0.16049    0.19367
 33 O     2.63563   -0.04051   -0.20509
 34 O    -2.63563   -0.04051   -0.20509
 35 O    -0.00000    0.07979    2.22610
 36 O    -0.00000    0.13550   -0.06743
 37 Mo   -0.00000    0.07462    0.01360
 38 Mo    0.00000   -0.02094    0.08274
 39 O     0.02020   -0.00315    0.00208
 40 O    -0.02020   -0.00315    0.00208
 41 O    -0.00000    0.01902   -0.23869
 42 O    -0.00000    0.02872   -0.09221
 43 Mo   -0.00000    0.23202   -0.46120
 44 Mo   -0.00000    0.03351   -2.35183
 45 O    -0.18945    0.24833    0.67037
 46 O     0.18945    0.24833    0.67037
 47 O     0.00000   -0.09243    0.17844
 48 O     0.00000   -0.00374    0.81508
 49 Mo    0.00000   -0.02178   -3.07766
 50 Mo    0.00000    0.00031    2.32578
 51 O     2.46385    0.00175   -0.42418
 52 O    -2.46385    0.00175   -0.42418
 53 O     0.00000   -0.02217    2.20859
 54 O    -0.00000    0.00811   -3.00020
 55 Mo    0.00000   -0.00536    0.21055
 56 Mo   -0.00000    0.07915   -1.05928
 57 O     2.55730   -0.04128   -0.23411
 58 O    -2.55730   -0.04128   -0.23411
 59 O     0.00000   -0.14853    2.22429
 60 O     0.00000   -0.06828    0.01066
 61 Mo    0.00000   -0.01588    0.06839
 62 Mo    0.00000   -0.00270    0.00383
 63 O    -0.00190    0.01859   -0.00699
 64 O     0.00190    0.01859   -0.00699
 65 O     0.00000   -0.04874   -0.12986
 66 O    -0.00000    0.03054   -0.01230
 67 Mo    0.00000   -0.13348   -0.48191
 68 Mo    0.00000   -0.07223    0.47548
 69 O    -0.04284   -0.33243    0.59718
 70 O     0.04284   -0.33243    0.59718
 71 O    -0.00000    0.20087    0.18816
 72 N    -0.00000    0.84492    2.47289
 73 O     0.00000   -0.03556    2.33136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.342783   24.813510    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.923220   25.854036    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:44:27  -2.42   +inf  -625.311662    3      1      
iter:   2  06:47:16  -1.97  -2.23  -640.490674    36     1      
iter:   3  06:50:04  -2.35  -1.47  -625.110835    36     1      
iter:   4  06:52:51  -2.86  -2.31  -624.727662    4      1      
iter:   5  06:55:39  -3.40  -2.81  -624.727879    3      1      
iter:   6  06:58:28  -3.51  -2.85  -624.727123    3      1      
iter:   7  07:01:17  -3.83  -2.86  -624.688743    3      1      
iter:   8  07:04:04  -3.35  -3.15  -624.673223    3      1      
iter:   9  07:06:52  -3.90  -2.89  -624.664617    3      1      
iter:  10  07:09:40  -4.11  -3.49  -624.661981    2      1      
iter:  11  07:12:29  -4.28  -3.32  -624.665022    3      1      
iter:  12  07:15:17  -4.50  -3.45  -624.662710    3      1      
iter:  13  07:18:06  -4.78  -3.71  -624.665073    2      1      
iter:  14  07:20:54  -5.00  -3.77  -624.661754    3      1      
iter:  15  07:23:41  -4.97  -3.54  -624.663163    2      1      
iter:  16  07:26:30  -5.25  -4.04  -624.665096    2      1      
iter:  17  07:29:18  -5.44  -3.85  -624.664155    2      1      
iter:  18  07:32:07  -6.00  -4.23  -624.664745    2      1      
iter:  19  07:34:56  -6.24  -4.01  -624.664036    2      1      
iter:  20  07:37:44  -6.34  -4.26  -624.664255    2      1      
iter:  21  07:40:32  -6.62  -4.21  -624.663719    2      1      
iter:  22  07:43:20  -6.92  -4.62  -624.663797    2      1      
iter:  23  07:46:08  -6.95  -4.64  -624.663383    2      1      
iter:  24  07:48:56  -7.34  -4.61  -624.663512    2      1      
iter:  25  07:51:44  -7.23  -4.86  -624.663716    2      1      
iter:  26  07:54:32  -7.50  -4.89  -624.663663    2      1      

Converged after 26 iterations.

Dipole moment: (-59.249464, -28.288675, -0.512522) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +211.662227
Potential:     -416.307488
External:        +0.000000
XC:            -431.809894
Entropy (-ST):   -1.385620
Local:          +12.484302
--------------------------
Free energy:   -625.356473
Extrapolated:  -624.663663

Fermi level: -5.35045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26399    0.06586
  0   316     -5.22286    0.04850
  0   317     -5.21343    0.04502
  0   318     -5.16751    0.03074

  1   315     -5.49278    0.35816
  1   316     -5.48138    0.34995
  1   317     -5.45171    0.32602
  1   318     -5.37313    0.24732



Forces in eV/Ang:
  0 O     0.00000   -0.00902    0.76038
  1 Mo   -0.00000    0.06111   -3.08440
  2 Mo    0.00000    0.00009    2.35619
  3 O     2.46912    0.00197   -0.42061
  4 O    -2.46912    0.00197   -0.42061
  5 O     0.00000   -0.02485    2.49077
  6 O    -0.00000    0.00319   -3.05907
  7 Mo    0.00000   -0.19120   -0.00529
  8 Mo   -0.00000    0.13748    0.29609
  9 O     2.61748    0.07167   -0.21701
 10 O    -2.61748    0.07167   -0.21701
 11 O     0.00000   -0.00980    2.20286
 12 O     0.00000   -0.03346   -0.03961
 13 Mo   -0.00000    0.05622   -0.02273
 14 Mo    0.00000   -0.00842   -0.04836
 15 O     0.01352    0.01872   -0.00780
 16 O    -0.01352    0.01872   -0.00780
 17 O     0.00000   -0.16183    0.57945
 18 O     0.00000    0.00488    0.06657
 19 Mo    0.00000   -0.09446    0.02629
 20 Mo    0.00000   -0.37287   -4.94600
 21 O     0.13849    0.03295    0.29920
 22 O    -0.13849    0.03295    0.29920
 23 O     0.00000   -0.24910    0.10730
 24 O    -0.00000    0.00660    0.78379
 25 Mo    0.00000   -0.01122   -3.08184
 26 Mo    0.00000   -0.00074    2.34856
 27 O     2.47387   -0.00378   -0.41928
 28 O    -2.47387   -0.00378   -0.41928
 29 O     0.00000   -0.00220    2.41817
 30 O     0.00000   -0.01223   -3.02664
 31 Mo   -0.00000    0.20580    0.02620
 32 Mo    0.00000   -0.16041    0.19236
 33 O     2.63593   -0.04059   -0.20569
 34 O    -2.63593   -0.04059   -0.20569
 35 O    -0.00000    0.07976    2.22681
 36 O    -0.00000    0.13567   -0.06659
 37 Mo   -0.00000    0.07880    0.00703
 38 Mo    0.00000   -0.02063    0.08051
 39 O     0.02069   -0.00327    0.00234
 40 O    -0.02069   -0.00327    0.00234
 41 O    -0.00000    0.01938   -0.24200
 42 O    -0.00000    0.02875   -0.08937
 43 Mo   -0.00000    0.22572   -0.46359
 44 Mo   -0.00000    0.03525   -2.36926
 45 O    -0.19097    0.24106    0.65617
 46 O     0.19097    0.24106    0.65617
 47 O     0.00000   -0.08987    0.17934
 48 O     0.00000   -0.00376    0.81543
 49 Mo    0.00000   -0.02183   -3.07842
 50 Mo    0.00000    0.00034    2.32589
 51 O     2.46294    0.00175   -0.42466
 52 O    -2.46294    0.00175   -0.42466
 53 O     0.00000   -0.02216    2.20792
 54 O    -0.00000    0.00805   -3.00123
 55 Mo    0.00000   -0.00513    0.20940
 56 Mo   -0.00000    0.07894   -1.06037
 57 O     2.55735   -0.04122   -0.23475
 58 O    -2.55735   -0.04122   -0.23475
 59 O     0.00000   -0.14849    2.22528
 60 O     0.00000   -0.06819    0.01027
 61 Mo    0.00000   -0.01725    0.06835
 62 Mo    0.00000   -0.00327    0.00073
 63 O    -0.00128    0.01858   -0.00667
 64 O     0.00128    0.01858   -0.00667
 65 O     0.00000   -0.04461   -0.13197
 66 O    -0.00000    0.03047   -0.00923
 67 Mo    0.00000   -0.13585   -0.48280
 68 Mo    0.00000   -0.08680    0.49645
 69 O    -0.04534   -0.33178    0.59461
 70 O     0.04534   -0.33178    0.59461
 71 O    -0.00000    0.20132    0.18749
 72 N    -0.00000    0.90250    2.02079
 73 O     0.00000   -0.12435    2.00286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.360340   24.829279    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.935258   25.875207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:54  -2.40   +inf  -625.063136    3      1      
iter:   2  08:10:42  -2.31  -2.39  -630.951825    36     1      
iter:   3  08:13:30  -2.57  -1.70  -625.217305    4      1      
iter:   4  08:16:18  -3.09  -2.27  -624.783820    4      1      
iter:   5  08:19:06  -3.72  -2.99  -624.781868    3      1      
iter:   6  08:21:54  -3.74  -2.96  -624.781701    3      1      
iter:   7  08:24:42  -3.93  -2.93  -624.752495    3      1      
iter:   8  08:27:30  -3.60  -3.23  -624.739217    3      1      
iter:   9  08:30:18  -4.21  -3.24  -624.741691    3      1      
iter:  10  08:33:05  -4.48  -3.80  -624.741035    2      1      
iter:  11  08:35:53  -4.60  -3.86  -624.740567    3      1      
iter:  12  08:38:41  -4.85  -3.82  -624.739840    2      1      
iter:  13  08:41:29  -5.11  -3.85  -624.742906    2      1      
iter:  14  08:44:17  -5.35  -3.67  -624.740551    2      1      
iter:  15  08:47:05  -5.30  -4.10  -624.739632    2      1      
iter:  16  08:49:52  -5.36  -3.93  -624.741826    2      1      
iter:  17  08:52:40  -5.66  -3.93  -624.741093    2      1      
iter:  18  08:55:28  -6.10  -4.22  -624.740566    2      1      
iter:  19  08:58:16  -6.24  -4.31  -624.741217    2      1      
iter:  20  09:01:04  -6.72  -4.19  -624.741291    2      1      
iter:  21  09:03:51  -6.62  -4.16  -624.740476    2      1      
iter:  22  09:06:39  -6.84  -4.67  -624.740588    2      1      
iter:  23  09:09:27  -6.97  -4.94  -624.740673    2      1      
iter:  24  09:12:15  -7.41  -4.95  -624.740568    2      1      

Converged after 24 iterations.

Dipole moment: (-59.249254, -28.285853, -0.507604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +209.447810
Potential:     -414.579330
External:        +0.000000
XC:            -431.417689
Entropy (-ST):   -1.387047
Local:          +12.502163
--------------------------
Free energy:   -625.434092
Extrapolated:  -624.740568

Fermi level: -5.34531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25899    0.06593
  0   316     -5.21807    0.04863
  0   317     -5.20857    0.04512
  0   318     -5.16263    0.03081

  1   315     -5.48719    0.35785
  1   316     -5.47615    0.34989
  1   317     -5.44664    0.32608
  1   318     -5.36827    0.24763



Forces in eV/Ang:
  0 O     0.00000   -0.00902    0.76010
  1 Mo   -0.00000    0.06124   -3.08284
  2 Mo    0.00000    0.00010    2.35740
  3 O     2.46997    0.00197   -0.41996
  4 O    -2.46997    0.00197   -0.41996
  5 O     0.00000   -0.02488    2.49116
  6 O    -0.00000    0.00329   -3.05788
  7 Mo    0.00000   -0.19141   -0.00446
  8 Mo   -0.00000    0.13766    0.29752
  9 O     2.61705    0.07180   -0.21653
 10 O    -2.61705    0.07180   -0.21653
 11 O     0.00000   -0.00977    2.20321
 12 O     0.00000   -0.03305   -0.04071
 13 Mo   -0.00000    0.05474   -0.02359
 14 Mo    0.00000   -0.00781   -0.04840
 15 O     0.01380    0.01913   -0.00783
 16 O    -0.01380    0.01913   -0.00783
 17 O     0.00000   -0.16662    0.59969
 18 O     0.00000    0.00363    0.06326
 19 Mo    0.00000   -0.09067    0.02543
 20 Mo    0.00000   -0.23324   -4.07011
 21 O     0.12417    0.04839    0.30173
 22 O    -0.12417    0.04839    0.30173
 23 O     0.00000   -0.24714    0.10811
 24 O    -0.00000    0.00657    0.78350
 25 Mo    0.00000   -0.01120   -3.08027
 26 Mo    0.00000   -0.00073    2.34986
 27 O     2.47467   -0.00379   -0.41864
 28 O    -2.47467   -0.00379   -0.41864
 29 O     0.00000   -0.00217    2.41870
 30 O     0.00000   -0.01227   -3.02541
 31 Mo   -0.00000    0.20569    0.02683
 32 Mo    0.00000   -0.16033    0.19326
 33 O     2.63570   -0.04067   -0.20521
 34 O    -2.63570   -0.04067   -0.20521
 35 O    -0.00000    0.07967    2.22664
 36 O    -0.00000    0.13610   -0.06612
 37 Mo   -0.00000    0.08366    0.00187
 38 Mo    0.00000   -0.02072    0.07886
 39 O     0.02060   -0.00360    0.00174
 40 O    -0.02060   -0.00360    0.00174
 41 O    -0.00000    0.02099   -0.24315
 42 O    -0.00000    0.02864   -0.08830
 43 Mo   -0.00000    0.21806   -0.46495
 44 Mo   -0.00000    0.02903   -2.36721
 45 O    -0.19233    0.23354    0.64095
 46 O     0.19233    0.23354    0.64095
 47 O     0.00000   -0.08787    0.18272
 48 O     0.00000   -0.00375    0.81518
 49 Mo    0.00000   -0.02195   -3.07678
 50 Mo    0.00000    0.00033    2.32723
 51 O     2.46377    0.00175   -0.42405
 52 O    -2.46377    0.00175   -0.42405
 53 O     0.00000   -0.02222    2.20827
 54 O    -0.00000    0.00808   -3.00014
 55 Mo    0.00000   -0.00495    0.21020
 56 Mo   -0.00000    0.07881   -1.05909
 57 O     2.55690   -0.04124   -0.23424
 58 O    -2.55690   -0.04124   -0.23424
 59 O     0.00000   -0.14840    2.22535
 60 O     0.00000   -0.06832    0.01008
 61 Mo    0.00000   -0.01909    0.06798
 62 Mo    0.00000   -0.00355   -0.00174
 63 O    -0.00114    0.01838   -0.00715
 64 O     0.00114    0.01838   -0.00715
 65 O     0.00000   -0.03879   -0.13457
 66 O    -0.00000    0.03092   -0.00665
 67 Mo    0.00000   -0.13663   -0.48215
 68 Mo    0.00000   -0.10164    0.51664
 69 O    -0.04752   -0.33011    0.59075
 70 O     0.04752   -0.33011    0.59075
 71 O    -0.00000    0.20232    0.18783
 72 N    -0.00000    0.83194    1.39876
 73 O     0.00000   -0.25761    1.63656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.379616   24.844551    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.947004   25.897043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:10  -2.39   +inf  -625.222890    3      1      
iter:   2  09:27:58  -2.16  -2.33  -634.539696    37     1      
iter:   3  09:30:47  -2.47  -1.59  -625.164670    36     1      
iter:   4  09:33:34  -2.98  -2.31  -624.851287    4      1      
iter:   5  09:36:22  -3.58  -2.95  -624.856947    3      1      
iter:   6  09:39:11  -3.63  -2.90  -624.857609    3      1      
iter:   7  09:41:59  -3.91  -2.86  -624.819134    3      1      
iter:   8  09:44:47  -3.53  -3.19  -624.804311    3      1      
iter:   9  09:47:34  -4.08  -3.05  -624.801837    3      1      
iter:  10  09:50:22  -4.28  -3.53  -624.803813    2      1      
iter:  11  09:53:11  -4.36  -3.71  -624.800040    3      1      
iter:  12  09:55:58  -4.78  -3.56  -624.801744    2      1      
iter:  13  09:58:46  -5.00  -3.81  -624.802586    3      1      
iter:  14  10:01:34  -5.22  -3.88  -624.803105    2      1      
iter:  15  10:04:22  -5.13  -3.84  -624.800581    2      1      
iter:  16  10:07:10  -5.26  -3.79  -624.802972    2      1      
iter:  17  10:09:57  -5.62  -3.97  -624.803047    2      1      
iter:  18  10:12:45  -5.83  -3.93  -624.801813    2      1      
iter:  19  10:15:33  -6.20  -4.46  -624.802253    2      1      
iter:  20  10:18:21  -6.58  -4.32  -624.802321    2      1      
iter:  21  10:21:09  -6.64  -4.34  -624.801492    2      1      
iter:  22  10:23:57  -6.94  -4.30  -624.801808    2      1      
iter:  23  10:26:45  -7.05  -4.75  -624.801966    2      1      
iter:  24  10:29:33  -7.20  -4.91  -624.801858    2      1      
iter:  25  10:32:21  -7.47  -4.86  -624.801790    2      1      

Converged after 25 iterations.

Dipole moment: (-59.249115, -28.282822, -0.502842) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +207.344753
Potential:     -412.938116
External:        +0.000000
XC:            -431.036783
Entropy (-ST):   -1.388359
Local:          +12.522535
--------------------------
Free energy:   -625.495969
Extrapolated:  -624.801790

Fermi level: -5.34077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25486    0.06611
  0   316     -5.21360    0.04866
  0   317     -5.20433    0.04523
  0   318     -5.15835    0.03087

  1   315     -5.48233    0.35762
  1   316     -5.47162    0.34989
  1   317     -5.44222    0.32618
  1   318     -5.36372    0.24761



Forces in eV/Ang:
  0 O     0.00000   -0.00905    0.75974
  1 Mo   -0.00000    0.06132   -3.08284
  2 Mo    0.00000    0.00012    2.35740
  3 O     2.46973    0.00196   -0.41964
  4 O    -2.46973    0.00196   -0.41964
  5 O     0.00000   -0.02490    2.49098
  6 O    -0.00000    0.00340   -3.05856
  7 Mo    0.00000   -0.19163   -0.00486
  8 Mo   -0.00000    0.13785    0.29767
  9 O     2.61711    0.07194   -0.21689
 10 O    -2.61711    0.07194   -0.21689
 11 O     0.00000   -0.00969    2.20422
 12 O     0.00000   -0.03223   -0.04196
 13 Mo   -0.00000    0.05312   -0.02482
 14 Mo    0.00000   -0.00703   -0.04819
 15 O     0.01421    0.01946   -0.00763
 16 O    -0.01421    0.01946   -0.00763
 17 O     0.00000   -0.17089    0.61916
 18 O     0.00000    0.00245    0.06058
 19 Mo    0.00000   -0.08517    0.02663
 20 Mo    0.00000   -0.08957   -3.27038
 21 O     0.11005    0.06370    0.30778
 22 O    -0.11005    0.06370    0.30778
 23 O     0.00000   -0.24695    0.11103
 24 O    -0.00000    0.00658    0.78312
 25 Mo    0.00000   -0.01116   -3.08024
 26 Mo    0.00000   -0.00076    2.34997
 27 O     2.47440   -0.00379   -0.41833
 28 O    -2.47440   -0.00379   -0.41833
 29 O     0.00000   -0.00216    2.41866
 30 O     0.00000   -0.01232   -3.02618
 31 Mo   -0.00000    0.20550    0.02630
 32 Mo    0.00000   -0.16026    0.19301
 33 O     2.63599   -0.04077   -0.20554
 34 O    -2.63599   -0.04077   -0.20554
 35 O    -0.00000    0.07964    2.22730
 36 O    -0.00000    0.13601   -0.06540
 37 Mo   -0.00000    0.08847   -0.00250
 38 Mo    0.00000   -0.02051    0.07762
 39 O     0.02036   -0.00396    0.00157
 40 O    -0.02036   -0.00396    0.00157
 41 O    -0.00000    0.02237   -0.24407
 42 O    -0.00000    0.02936   -0.08594
 43 Mo   -0.00000    0.21029   -0.46729
 44 Mo   -0.00000    0.02410   -2.36774
 45 O    -0.19366    0.22812    0.62259
 46 O     0.19366    0.22812    0.62259
 47 O     0.00000   -0.08550    0.18449
 48 O     0.00000   -0.00376    0.81483
 49 Mo    0.00000   -0.02203   -3.07671
 50 Mo    0.00000    0.00036    2.32740
 51 O     2.46350    0.00174   -0.42377
 52 O    -2.46350    0.00174   -0.42377
 53 O     0.00000   -0.02222    2.20801
 54 O    -0.00000    0.00808   -3.00096
 55 Mo    0.00000   -0.00469    0.20986
 56 Mo   -0.00000    0.07863   -1.05883
 57 O     2.55694   -0.04123   -0.23458
 58 O    -2.55694   -0.04123   -0.23458
 59 O     0.00000   -0.14835    2.22619
 60 O     0.00000   -0.06814    0.00983
 61 Mo    0.00000   -0.02123    0.06871
 62 Mo    0.00000   -0.00429   -0.00420
 63 O    -0.00107    0.01819   -0.00714
 64 O     0.00107    0.01819   -0.00714
 65 O     0.00000   -0.03295   -0.13868
 66 O    -0.00000    0.03062   -0.00398
 67 Mo    0.00000   -0.13873   -0.48204
 68 Mo    0.00000   -0.12177    0.54376
 69 O    -0.05207   -0.33000    0.58650
 70 O     0.05207   -0.33000    0.58650
 71 O    -0.00000    0.20445    0.18877
 72 N    -0.00000    0.74350    0.99327
 73 O     0.00000   -0.33166    1.37082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.401372   24.862127    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.960103   25.922290    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:42:21  -2.29   +inf  -625.463389    3      1      
iter:   2  10:45:10  -1.99  -2.25  -639.226080    35     1      
iter:   3  10:47:58  -2.33  -1.49  -625.327780    34     1      
iter:   4  10:50:47  -2.83  -2.27  -624.927628    4      1      
iter:   5  10:53:35  -3.40  -2.84  -624.935896    3      1      
iter:   6  10:56:22  -3.46  -2.80  -624.931208    3      1      
iter:   7  10:59:10  -3.76  -2.79  -624.879425    3      1      
iter:   8  11:01:58  -3.41  -3.11  -624.862440    3      1      
iter:   9  11:04:47  -3.93  -2.91  -624.854529    3      1      
iter:  10  11:07:36  -4.06  -3.47  -624.854274    2      1      
iter:  11  11:10:24  -4.17  -3.66  -624.851266    3      1      
iter:  12  11:13:11  -4.57  -3.40  -624.854206    2      1      
iter:  13  11:16:00  -4.87  -3.76  -624.853305    3      1      
iter:  14  11:18:48  -5.08  -3.72  -624.854439    3      1      
iter:  15  11:21:36  -5.03  -3.81  -624.852493    2      1      
iter:  16  11:24:24  -5.20  -3.86  -624.855417    2      1      
iter:  17  11:27:12  -5.51  -3.75  -624.854374    2      1      
iter:  18  11:30:01  -5.70  -3.96  -624.853495    2      1      
iter:  19  11:32:49  -6.14  -4.34  -624.854096    2      1      
iter:  20  11:35:38  -6.36  -4.12  -624.853463    2      1      
iter:  21  11:38:26  -6.38  -4.36  -624.853050    2      1      
iter:  22  11:41:14  -6.66  -4.32  -624.853247    2      1      
iter:  23  11:44:03  -6.51  -4.64  -624.853491    2      1      
iter:  24  11:46:51  -6.93  -4.64  -624.853054    2      1      
iter:  25  11:49:39  -7.33  -4.48  -624.853170    2      1      
iter:  26  11:52:27  -7.20  -4.62  -624.853305    2      1      
iter:  27  11:55:15  -7.23  -4.78  -624.853323    2      1      
iter:  28  11:58:03  -7.66  -5.07  -624.853227    2      1      

Converged after 28 iterations.

Dipole moment: (-59.248886, -28.280740, -0.497128) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +205.073516
Potential:     -411.157143
External:        +0.000000
XC:            -430.610436
Entropy (-ST):   -1.389751
Local:          +12.535712
--------------------------
Free energy:   -625.548103
Extrapolated:  -624.853227

Fermi level: -5.33525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.24984    0.06635
  0   316     -5.20813    0.04868
  0   317     -5.19914    0.04535
  0   318     -5.15313    0.03095

  1   315     -5.47643    0.35736
  1   316     -5.46601    0.34983
  1   317     -5.43675    0.32623
  1   318     -5.35822    0.24763



Forces in eV/Ang:
  0 O     0.00000   -0.00905    0.75940
  1 Mo   -0.00000    0.06146   -3.08219
  2 Mo    0.00000    0.00015    2.35780
  3 O     2.46965    0.00196   -0.41902
  4 O    -2.46965    0.00196   -0.41902
  5 O     0.00000   -0.02492    2.49091
  6 O    -0.00000    0.00354   -3.05882
  7 Mo    0.00000   -0.19192   -0.00506
  8 Mo   -0.00000    0.13804    0.29800
  9 O     2.61693    0.07205   -0.21714
 10 O    -2.61693    0.07205   -0.21714
 11 O     0.00000   -0.00958    2.20493
 12 O     0.00000   -0.03157   -0.04334
 13 Mo   -0.00000    0.05164   -0.02607
 14 Mo    0.00000   -0.00656   -0.04822
 15 O     0.01494    0.01995   -0.00732
 16 O    -0.01494    0.01995   -0.00732
 17 O     0.00000   -0.17581    0.64034
 18 O     0.00000    0.00097    0.05708
 19 Mo    0.00000   -0.08055    0.02612
 20 Mo   -0.00000    0.09126   -2.42800
 21 O     0.09245    0.08294    0.31309
 22 O    -0.09245    0.08294    0.31309
 23 O     0.00000   -0.24594    0.11262
 24 O    -0.00000    0.00657    0.78276
 25 Mo    0.00000   -0.01112   -3.07958
 26 Mo    0.00000   -0.00078    2.35052
 27 O     2.47429   -0.00380   -0.41772
 28 O    -2.47429   -0.00380   -0.41772
 29 O     0.00000   -0.00216    2.41878
 30 O     0.00000   -0.01234   -3.02643
 31 Mo   -0.00000    0.20537    0.02586
 32 Mo    0.00000   -0.16016    0.19274
 33 O     2.63614   -0.04087   -0.20571
 34 O    -2.63614   -0.04087   -0.20571
 35 O    -0.00000    0.07956    2.22767
 36 O    -0.00000    0.13608   -0.06466
 37 Mo   -0.00000    0.09363   -0.00823
 38 Mo    0.00000   -0.02031    0.07573
 39 O     0.02069   -0.00431    0.00151
 40 O    -0.02069   -0.00431    0.00151
 41 O    -0.00000    0.02462   -0.24434
 42 O    -0.00000    0.02990   -0.08374
 43 Mo   -0.00000    0.20179   -0.46899
 44 Mo   -0.00000    0.01778   -2.36449
 45 O    -0.19247    0.22253    0.60185
 46 O     0.19247    0.22253    0.60185
 47 O     0.00000   -0.08249    0.18696
 48 O     0.00000   -0.00377    0.81452
 49 Mo    0.00000   -0.02216   -3.07596
 50 Mo    0.00000    0.00036    2.32800
 51 O     2.46339    0.00173   -0.42321
 52 O    -2.46339    0.00173   -0.42321
 53 O     0.00000   -0.02225    2.20794
 54 O    -0.00000    0.00808   -3.00135
 55 Mo    0.00000   -0.00443    0.20967
 56 Mo   -0.00000    0.07846   -1.05862
 57 O     2.55674   -0.04119   -0.23485
 58 O    -2.55674   -0.04119   -0.23485
 59 O     0.00000   -0.14827    2.22686
 60 O     0.00000   -0.06790    0.00923
 61 Mo    0.00000   -0.02406    0.06926
 62 Mo    0.00000   -0.00489   -0.00744
 63 O    -0.00077    0.01796   -0.00699
 64 O     0.00077    0.01796   -0.00699
 65 O     0.00000   -0.02658   -0.14229
 66 O    -0.00000    0.03053   -0.00065
 67 Mo    0.00000   -0.14057   -0.48179
 68 Mo    0.00000   -0.14545    0.56998
 69 O    -0.05664   -0.32899    0.58214
 70 O     0.05664   -0.32899    0.58214
 71 O    -0.00000    0.20606    0.18957
 72 N    -0.00000    0.70868    0.51462
 73 O     0.00000   -0.49328    0.90687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.425093   24.879501    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.972084   25.947806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:22  -2.29   +inf  -625.535646    3      1      
iter:   2  12:07:10  -1.96  -2.23  -640.662235    37     1      
iter:   3  12:09:58  -2.31  -1.47  -625.379800    35     1      
iter:   4  12:12:47  -2.83  -2.27  -624.959566    4      1      
iter:   5  12:15:35  -3.38  -2.81  -624.964470    3      1      
iter:   6  12:18:23  -3.45  -2.79  -624.957747    3      1      
iter:   7  12:21:11  -3.80  -2.80  -624.910515    3      1      
iter:   8  12:23:59  -3.50  -3.13  -624.893086    3      1      
iter:   9  12:26:47  -3.98  -2.93  -624.886789    3      1      
iter:  10  12:29:35  -4.08  -3.52  -624.885487    2      1      
iter:  11  12:32:23  -4.22  -3.63  -624.883490    3      1      
iter:  12  12:35:11  -4.59  -3.42  -624.886096    3      1      
iter:  13  12:38:00  -4.86  -3.83  -624.884715    2      1      
iter:  14  12:40:48  -5.01  -3.84  -624.887227    3      1      
iter:  15  12:43:36  -5.21  -3.69  -624.885320    3      1      
iter:  16  12:46:25  -5.39  -4.07  -624.885573    2      1      
iter:  17  12:49:13  -5.72  -4.27  -624.886368    2      1      
iter:  18  12:52:01  -6.15  -4.00  -624.885620    2      1      
iter:  19  12:54:49  -6.46  -4.26  -624.885443    2      1      
iter:  20  12:57:38  -6.38  -4.41  -624.886482    2      1      
iter:  21  13:00:26  -6.36  -4.01  -624.885578    2      1      
iter:  22  13:03:14  -6.59  -4.41  -624.885313    2      1      
iter:  23  13:06:03  -6.88  -4.62  -624.885342    2      1      
iter:  24  13:08:51  -6.89  -4.63  -624.885351    2      1      
iter:  25  13:11:39  -6.98  -4.80  -624.885008    2      1      
iter:  26  13:14:28  -7.10  -4.42  -624.885279    2      1      
iter:  27  13:17:16  -7.34  -4.81  -624.885352    2      1      
iter:  28  13:20:04  -7.68  -5.07  -624.885273    1      1      

Converged after 28 iterations.

Dipole moment: (-59.248367, -28.280058, -0.489485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +202.953312
Potential:     -409.481119
External:        +0.000000
XC:            -430.211370
Entropy (-ST):   -1.391084
Local:          +12.549446
--------------------------
Free energy:   -625.580815
Extrapolated:  -624.885273

Fermi level: -5.32800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.24319    0.06663
  0   316     -5.20082    0.04866
  0   317     -5.19224    0.04547
  0   318     -5.14617    0.03103

  1   315     -5.46877    0.35707
  1   316     -5.45873    0.34980
  1   317     -5.42952    0.32624
  1   318     -5.35092    0.24758



Forces in eV/Ang:
  0 O     0.00000   -0.00906    0.75886
  1 Mo   -0.00000    0.06161   -3.08242
  2 Mo    0.00000    0.00018    2.35615
  3 O     2.46992    0.00197   -0.42006
  4 O    -2.46992    0.00197   -0.42006
  5 O     0.00000   -0.02493    2.49062
  6 O    -0.00000    0.00370   -3.05817
  7 Mo    0.00000   -0.19219   -0.00472
  8 Mo   -0.00000    0.13824    0.29863
  9 O     2.61678    0.07215   -0.21684
 10 O    -2.61678    0.07215   -0.21684
 11 O     0.00000   -0.00954    2.20560
 12 O     0.00000   -0.03099   -0.04494
 13 Mo   -0.00000    0.05011   -0.02650
 14 Mo    0.00000   -0.00626   -0.04729
 15 O     0.01541    0.02021   -0.00698
 16 O    -0.01541    0.02021   -0.00698
 17 O     0.00000   -0.18096    0.66030
 18 O     0.00000   -0.00057    0.05252
 19 Mo    0.00000   -0.07582    0.02402
 20 Mo   -0.00000    0.28306   -1.65707
 21 O     0.07510    0.10311    0.31756
 22 O    -0.07510    0.10311    0.31756
 23 O     0.00000   -0.24411    0.11687
 24 O    -0.00000    0.00655    0.78223
 25 Mo    0.00000   -0.01107   -3.07979
 26 Mo    0.00000   -0.00078    2.34905
 27 O     2.47451   -0.00382   -0.41876
 28 O    -2.47451   -0.00382   -0.41876
 29 O     0.00000   -0.00217    2.41869
 30 O     0.00000   -0.01231   -3.02583
 31 Mo   -0.00000    0.20518    0.02584
 32 Mo    0.00000   -0.16000    0.19283
 33 O     2.63630   -0.04094   -0.20547
 34 O    -2.63630   -0.04094   -0.20547
 35 O    -0.00000    0.07958    2.22802
 36 O    -0.00000    0.13656   -0.06418
 37 Mo   -0.00000    0.09797   -0.01307
 38 Mo    0.00000   -0.02046    0.07429
 39 O     0.02087   -0.00441    0.00158
 40 O    -0.02087   -0.00441    0.00158
 41 O    -0.00000    0.02717   -0.24503
 42 O    -0.00000    0.03056   -0.08194
 43 Mo   -0.00000    0.19161   -0.46990
 44 Mo   -0.00000    0.00669   -2.35941
 45 O    -0.18837    0.21668    0.57987
 46 O     0.18837    0.21668    0.57987
 47 O     0.00000   -0.07817    0.19041
 48 O     0.00000   -0.00378    0.81411
 49 Mo    0.00000   -0.02231   -3.07608
 50 Mo    0.00000    0.00035    2.32657
 51 O     2.46362    0.00173   -0.42431
 52 O    -2.46362    0.00173   -0.42431
 53 O     0.00000   -0.02228    2.20761
 54 O    -0.00000    0.00802   -3.00086
 55 Mo    0.00000   -0.00415    0.20994
 56 Mo   -0.00000    0.07824   -1.05803
 57 O     2.55656   -0.04116   -0.23455
 58 O    -2.55656   -0.04116   -0.23455
 59 O     0.00000   -0.14826    2.22762
 60 O     0.00000   -0.06790    0.00851
 61 Mo    0.00000   -0.02710    0.06938
 62 Mo    0.00000   -0.00505   -0.01074
 63 O    -0.00028    0.01770   -0.00684
 64 O     0.00028    0.01770   -0.00684
 65 O     0.00000   -0.01846   -0.14513
 66 O    -0.00000    0.03047    0.00323
 67 Mo    0.00000   -0.14308   -0.48194
 68 Mo    0.00000   -0.16905    0.59731
 69 O    -0.05973   -0.32679    0.57867
 70 O     0.05973   -0.32679    0.57867
 71 O    -0.00000    0.20710    0.19019
 72 N    -0.00000    0.58604    0.11762
 73 O     0.00000   -0.52216    0.55697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.450524   24.898512    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.984284   25.975812    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:26:24  -2.22   +inf  -625.658736    3      1      
iter:   2  13:29:12  -1.89  -2.20  -643.079340    37     1      
iter:   3  13:32:00  -2.24  -1.44  -625.522745    35     1      
iter:   4  13:34:48  -2.77  -2.22  -624.991444    4      1      
iter:   5  13:37:37  -3.32  -2.75  -624.993770    3      1      
iter:   6  13:40:25  -3.37  -2.75  -624.979795    3      1      
iter:   7  13:43:12  -3.76  -2.78  -624.928133    3      1      
iter:   8  13:46:01  -3.48  -3.10  -624.908770    3      1      
iter:   9  13:48:49  -3.94  -2.91  -624.901368    3      1      
iter:  10  13:51:37  -4.05  -3.47  -624.900078    3      1      
iter:  11  13:54:24  -4.18  -3.60  -624.897813    3      1      
iter:  12  13:57:12  -4.54  -3.36  -624.900500    3      1      
iter:  13  14:00:00  -4.88  -3.81  -624.898897    2      1      
iter:  14  14:02:48  -5.05  -3.63  -624.901981    3      1      
iter:  15  14:05:36  -5.14  -3.63  -624.899995    2      1      
iter:  16  14:08:23  -5.25  -4.11  -624.900152    2      1      
iter:  17  14:11:11  -5.57  -4.17  -624.898685    2      1      
iter:  18  14:14:00  -5.92  -3.82  -624.899880    2      1      
iter:  19  14:16:48  -6.12  -4.29  -624.900623    2      1      
iter:  20  14:19:35  -6.19  -4.05  -624.899765    2      1      
iter:  21  14:22:24  -6.35  -4.27  -624.899923    2      1      
iter:  22  14:25:11  -6.60  -4.48  -624.900280    2      1      
iter:  23  14:27:59  -6.66  -4.22  -624.899869    2      1      
iter:  24  14:30:48  -7.05  -4.70  -624.899709    2      1      
iter:  25  14:33:36  -7.48  -5.02  -624.899816    2      1      

Converged after 25 iterations.

Dipole moment: (-59.248053, -28.280257, -0.480289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +200.766593
Potential:     -407.741306
External:        +0.000000
XC:            -429.788749
Entropy (-ST):   -1.392196
Local:          +12.559743
--------------------------
Free energy:   -625.595914
Extrapolated:  -624.899816

Fermi level: -5.31978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23559    0.06692
  0   316     -5.19216    0.04849
  0   317     -5.18426    0.04556
  0   318     -5.13811    0.03108

  1   315     -5.46004    0.35671
  1   316     -5.45088    0.35008
  1   317     -5.42094    0.32593
  1   318     -5.34216    0.24699



Forces in eV/Ang:
  0 O     0.00000   -0.00910    0.75847
  1 Mo   -0.00000    0.06165   -3.08308
  2 Mo    0.00000    0.00019    2.35390
  3 O     2.46957    0.00197   -0.42130
  4 O    -2.46957    0.00197   -0.42130
  5 O     0.00000   -0.02497    2.48985
  6 O    -0.00000    0.00385   -3.05783
  7 Mo    0.00000   -0.19256   -0.00537
  8 Mo   -0.00000    0.13848    0.29907
  9 O     2.61644    0.07228   -0.21694
 10 O    -2.61644    0.07228   -0.21694
 11 O     0.00000   -0.00946    2.20621
 12 O     0.00000   -0.03033   -0.04724
 13 Mo   -0.00000    0.04806   -0.02770
 14 Mo    0.00000   -0.00575   -0.04689
 15 O     0.01627    0.02044   -0.00680
 16 O    -0.01627    0.02044   -0.00680
 17 O     0.00000   -0.18665    0.68156
 18 O     0.00000   -0.00267    0.04846
 19 Mo    0.00000   -0.07070    0.01832
 20 Mo   -0.00000    0.49104   -0.89132
 21 O     0.05425    0.12628    0.32029
 22 O    -0.05425    0.12628    0.32029
 23 O     0.00000   -0.24258    0.12106
 24 O    -0.00000    0.00656    0.78181
 25 Mo    0.00000   -0.01093   -3.08043
 26 Mo    0.00000   -0.00079    2.34698
 27 O     2.47411   -0.00384   -0.41999
 28 O    -2.47411   -0.00384   -0.41999
 29 O     0.00000   -0.00213    2.41824
 30 O     0.00000   -0.01225   -3.02552
 31 Mo   -0.00000    0.20500    0.02500
 32 Mo    0.00000   -0.15979    0.19251
 33 O     2.63625   -0.04102   -0.20556
 34 O    -2.63625   -0.04102   -0.20556
 35 O    -0.00000    0.07955    2.22819
 36 O    -0.00000    0.13701   -0.06352
 37 Mo   -0.00000    0.10293   -0.02001
 38 Mo    0.00000   -0.02009    0.07310
 39 O     0.02110   -0.00448    0.00131
 40 O    -0.02110   -0.00448    0.00131
 41 O    -0.00000    0.02966   -0.24959
 42 O    -0.00000    0.03184   -0.07974
 43 Mo   -0.00000    0.18318   -0.47382
 44 Mo    0.00000   -0.00926   -2.36888
 45 O    -0.18295    0.21000    0.55456
 46 O     0.18295    0.21000    0.55456
 47 O     0.00000   -0.07514    0.19345
 48 O     0.00000   -0.00378    0.81379
 49 Mo    0.00000   -0.02244   -3.07655
 50 Mo    0.00000    0.00036    2.32463
 51 O     2.46321    0.00172   -0.42564
 52 O    -2.46321    0.00172   -0.42564
 53 O     0.00000   -0.02232    2.20691
 54 O    -0.00000    0.00794   -3.00074
 55 Mo    0.00000   -0.00380    0.20931
 56 Mo   -0.00000    0.07792   -1.05780
 57 O     2.55623   -0.04117   -0.23462
 58 O    -2.55623   -0.04117   -0.23462
 59 O     0.00000   -0.14822    2.22824
 60 O     0.00000   -0.06786    0.00768
 61 Mo    0.00000   -0.03044    0.06898
 62 Mo    0.00000   -0.00577   -0.01429
 63 O     0.00057    0.01734   -0.00685
 64 O    -0.00057    0.01734   -0.00685
 65 O     0.00000   -0.01040   -0.14798
 66 O    -0.00000    0.03057    0.00790
 67 Mo    0.00000   -0.14635   -0.48697
 68 Mo    0.00000   -0.19492    0.62283
 69 O    -0.06254   -0.32504    0.57390
 70 O     0.06254   -0.32504    0.57390
 71 O    -0.00000    0.20884    0.19008
 72 N    -0.00000    0.42225   -0.28859
 73 O     0.00000   -0.60932    0.21228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.475491   24.916747    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.995020   26.003422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:55  -2.26   +inf  -625.243311    3      1      
iter:   2  14:42:44  -2.26  -2.37  -631.531219    36     1      
iter:   3  14:45:32  -2.51  -1.68  -625.435611    33     1      
iter:   4  14:48:21  -3.06  -2.24  -624.954124    4      1      
iter:   5  14:51:09  -3.65  -2.90  -624.956665    3      1      
iter:   6  14:53:58  -3.57  -2.87  -624.940204    3      1      
iter:   7  14:56:47  -3.94  -2.87  -624.905864    3      1      
iter:   8  14:59:35  -3.78  -3.21  -624.893977    3      1      
iter:   9  15:02:23  -4.25  -3.20  -624.898430    3      1      
iter:  10  15:05:11  -4.36  -3.53  -624.893140    3      1      
iter:  11  15:07:59  -4.56  -3.65  -624.894237    3      1      
iter:  12  15:10:48  -4.90  -3.73  -624.892579    2      1      
iter:  13  15:13:36  -5.19  -3.70  -624.897054    2      1      
iter:  14  15:16:24  -5.38  -3.57  -624.893374    3      1      
iter:  15  15:19:12  -5.31  -3.90  -624.893370    2      1      
iter:  16  15:22:00  -5.43  -4.04  -624.894939    2      1      
iter:  17  15:24:49  -5.80  -3.99  -624.893902    2      1      
iter:  18  15:27:38  -6.16  -4.43  -624.894361    2      1      
iter:  19  15:30:27  -6.44  -4.23  -624.894733    2      1      
iter:  20  15:33:14  -6.65  -4.09  -624.894083    2      1      
iter:  21  15:36:03  -6.83  -4.36  -624.894054    2      1      
iter:  22  15:38:52  -6.85  -4.55  -624.894181    2      1      
iter:  23  15:41:40  -6.89  -4.53  -624.893870    2      1      
iter:  24  15:44:28  -7.58  -4.86  -624.893881    2      1      

Converged after 24 iterations.

Dipole moment: (-59.247842, -28.281562, -0.472345) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +198.841969
Potential:     -406.215003
External:        +0.000000
XC:            -429.394559
Entropy (-ST):   -1.393836
Local:          +12.570630
--------------------------
Free energy:   -625.590799
Extrapolated:  -624.893881

Fermi level: -5.31166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22789    0.06712
  0   316     -5.18443    0.04864
  0   317     -5.17662    0.04573
  0   318     -5.13037    0.03118

  1   315     -5.45127    0.35625
  1   316     -5.44239    0.34980
  1   317     -5.41309    0.32616
  1   318     -5.33434    0.24731



Forces in eV/Ang:
  0 O     0.00000   -0.00911    0.75820
  1 Mo   -0.00000    0.06182   -3.08165
  2 Mo    0.00000    0.00022    2.35619
  3 O     2.47000    0.00197   -0.42000
  4 O    -2.47000    0.00197   -0.42000
  5 O     0.00000   -0.02501    2.49014
  6 O    -0.00000    0.00399   -3.05794
  7 Mo    0.00000   -0.19279   -0.00501
  8 Mo   -0.00000    0.13869    0.30038
  9 O     2.61649    0.07242   -0.21671
 10 O    -2.61649    0.07242   -0.21671
 11 O     0.00000   -0.00932    2.20763
 12 O     0.00000   -0.02994   -0.04892
 13 Mo   -0.00000    0.04694   -0.02757
 14 Mo    0.00000   -0.00511   -0.04615
 15 O     0.01658    0.02087   -0.00653
 16 O    -0.01658    0.02087   -0.00653
 17 O     0.00000   -0.19071    0.70096
 18 O     0.00000   -0.00468    0.04638
 19 Mo    0.00000   -0.06431    0.01414
 20 Mo   -0.00000    0.68950   -0.23818
 21 O     0.02971    0.14802    0.32638
 22 O    -0.02971    0.14802    0.32638
 23 O     0.00000   -0.24201    0.12440
 24 O    -0.00000    0.00653    0.78150
 25 Mo    0.00000   -0.01085   -3.07897
 26 Mo    0.00000   -0.00081    2.34942
 27 O     2.47447   -0.00385   -0.41871
 28 O    -2.47447   -0.00385   -0.41871
 29 O     0.00000   -0.00212    2.41865
 30 O     0.00000   -0.01228   -3.02571
 31 Mo   -0.00000    0.20474    0.02516
 32 Mo    0.00000   -0.15971    0.19281
 33 O     2.63660   -0.04111   -0.20528
 34 O    -2.63660   -0.04111   -0.20528
 35 O    -0.00000    0.07937    2.22897
 36 O    -0.00000    0.13722   -0.06263
 37 Mo   -0.00000    0.10740   -0.02348
 38 Mo    0.00000   -0.02011    0.07202
 39 O     0.02076   -0.00491    0.00092
 40 O    -0.02076   -0.00491    0.00092
 41 O    -0.00000    0.03269   -0.25031
 42 O    -0.00000    0.03314   -0.07752
 43 Mo   -0.00000    0.17343   -0.47739
 44 Mo    0.00000   -0.02832   -2.35836
 45 O    -0.17944    0.20660    0.52671
 46 O     0.17944    0.20660    0.52671
 47 O     0.00000   -0.07245    0.19617
 48 O     0.00000   -0.00378    0.81355
 49 Mo    0.00000   -0.02265   -3.07503
 50 Mo    0.00000    0.00037    2.32713
 51 O     2.46359    0.00171   -0.42439
 52 O    -2.46359    0.00171   -0.42439
 53 O     0.00000   -0.02233    2.20707
 54 O    -0.00000    0.00795   -3.00105
 55 Mo    0.00000   -0.00352    0.20956
 56 Mo   -0.00000    0.07779   -1.05689
 57 O     2.55627   -0.04117   -0.23436
 58 O    -2.55627   -0.04117   -0.23436
 59 O     0.00000   -0.14803    2.22934
 60 O     0.00000   -0.06761    0.00729
 61 Mo    0.00000   -0.03395    0.07006
 62 Mo    0.00000   -0.00617   -0.01691
 63 O     0.00076    0.01713   -0.00697
 64 O    -0.00076    0.01713   -0.00697
 65 O     0.00000   -0.00352   -0.15216
 66 O    -0.00000    0.03086    0.01161
 67 Mo    0.00000   -0.14846   -0.48884
 68 Mo    0.00000   -0.21999    0.65068
 69 O    -0.06831   -0.32434    0.56740
 70 O     0.06831   -0.32434    0.56740
 71 O    -0.00000    0.21153    0.19129
 72 N    -0.00000    0.35582   -0.61057
 73 O     0.00000   -0.70003   -0.10870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.500199   24.933956    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.003399   26.030211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:49  -2.31   +inf  -625.422312    3      1      
iter:   2  15:53:37  -2.02  -2.27  -637.931050    35     1      
iter:   3  15:56:26  -2.34  -1.51  -625.365193    30     1      
iter:   4  15:59:15  -2.87  -2.25  -624.945409    4      1      
iter:   5  16:02:03  -3.43  -2.85  -624.955404    3      1      
iter:   6  16:04:51  -3.48  -2.79  -624.938689    3      1      
iter:   7  16:07:39  -3.86  -2.82  -624.893954    3      1      
iter:   8  16:10:28  -3.66  -3.17  -624.877534    3      1      
iter:   9  16:13:16  -4.08  -3.04  -624.875277    3      1      
iter:  10  16:16:04  -4.20  -3.60  -624.875997    3      1      
iter:  11  16:18:53  -4.36  -3.64  -624.871791    3      1      
iter:  12  16:21:41  -4.80  -3.46  -624.873468    2      1      
iter:  13  16:24:30  -5.02  -3.71  -624.874377    3      1      
iter:  14  16:27:19  -5.36  -3.84  -624.874951    2      1      
iter:  15  16:30:07  -5.28  -3.82  -624.873083    2      1      
iter:  16  16:32:55  -5.37  -3.93  -624.876073    2      1      
iter:  17  16:35:44  -5.70  -3.72  -624.874733    2      1      
iter:  18  16:38:32  -5.86  -3.97  -624.873792    2      1      
iter:  19  16:41:21  -6.29  -4.38  -624.874223    2      1      
iter:  20  16:44:10  -6.39  -4.23  -624.874338    2      1      
iter:  21  16:46:58  -6.51  -4.25  -624.873353    2      1      
iter:  22  16:49:47  -6.74  -4.26  -624.873759    2      1      
iter:  23  16:52:35  -6.87  -4.85  -624.873861    2      1      
iter:  24  16:55:24  -7.17  -4.80  -624.873625    2      1      
iter:  25  16:58:12  -7.80  -4.69  -624.873661    2      1      

Converged after 25 iterations.

Dipole moment: (-59.247570, -28.284113, -0.463487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +197.141995
Potential:     -404.858863
External:        +0.000000
XC:            -429.039301
Entropy (-ST):   -1.395231
Local:          +12.580123
--------------------------
Free energy:   -625.571277
Extrapolated:  -624.873661

Fermi level: -5.30324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21999    0.06736
  0   316     -5.17613    0.04868
  0   317     -5.16862    0.04589
  0   318     -5.12226    0.03126

  1   315     -5.44220    0.35579
  1   316     -5.43367    0.34958
  1   317     -5.40476    0.32624
  1   318     -5.32595    0.24734



Forces in eV/Ang:
  0 O     0.00000   -0.00915    0.75763
  1 Mo   -0.00000    0.06194   -3.08139
  2 Mo    0.00000    0.00025    2.35474
  3 O     2.47025    0.00198   -0.42030
  4 O    -2.47025    0.00198   -0.42030
  5 O     0.00000   -0.02503    2.48998
  6 O    -0.00000    0.00414   -3.05777
  7 Mo    0.00000   -0.19303   -0.00491
  8 Mo   -0.00000    0.13886    0.30157
  9 O     2.61631    0.07257   -0.21669
 10 O    -2.61631    0.07257   -0.21669
 11 O     0.00000   -0.00925    2.20813
 12 O     0.00000   -0.02949   -0.05141
 13 Mo   -0.00000    0.04625   -0.02764
 14 Mo    0.00000   -0.00463   -0.04557
 15 O     0.01703    0.02127   -0.00637
 16 O    -0.01703    0.02127   -0.00637
 17 O     0.00000   -0.19476    0.71749
 18 O     0.00000   -0.00673    0.04209
 19 Mo    0.00000   -0.05856    0.01023
 20 Mo   -0.00000    0.88491    0.31418
 21 O     0.00681    0.17055    0.33238
 22 O    -0.00681    0.17055    0.33238
 23 O     0.00000   -0.24155    0.12893
 24 O    -0.00000    0.00653    0.78089
 25 Mo    0.00000   -0.01073   -3.07865
 26 Mo    0.00000   -0.00081    2.34813
 27 O     2.47468   -0.00387   -0.41903
 28 O    -2.47468   -0.00387   -0.41903
 29 O     0.00000   -0.00211    2.41872
 30 O     0.00000   -0.01227   -3.02558
 31 Mo   -0.00000    0.20446    0.02506
 32 Mo    0.00000   -0.15951    0.19310
 33 O     2.63671   -0.04119   -0.20530
 34 O    -2.63671   -0.04119   -0.20530
 35 O    -0.00000    0.07934    2.22904
 36 O    -0.00000    0.13756   -0.06236
 37 Mo   -0.00000    0.11128   -0.02719
 38 Mo    0.00000   -0.02008    0.07147
 39 O     0.02052   -0.00508    0.00044
 40 O    -0.02052   -0.00508    0.00044
 41 O    -0.00000    0.03613   -0.25155
 42 O    -0.00000    0.03490   -0.07631
 43 Mo   -0.00000    0.16428   -0.47900
 44 Mo    0.00000   -0.05009   -2.34654
 45 O    -0.17379    0.20176    0.50012
 46 O     0.17379    0.20176    0.50012
 47 O     0.00000   -0.06938    0.19968
 48 O     0.00000   -0.00377    0.81304
 49 Mo    0.00000   -0.02284   -3.07462
 50 Mo    0.00000    0.00036    2.32595
 51 O     2.46380    0.00169   -0.42475
 52 O    -2.46380    0.00169   -0.42475
 53 O     0.00000   -0.02235    2.20688
 54 O    -0.00000    0.00793   -3.00106
 55 Mo    0.00000   -0.00320    0.20954
 56 Mo   -0.00000    0.07755   -1.05583
 57 O     2.55610   -0.04120   -0.23432
 58 O    -2.55610   -0.04120   -0.23432
 59 O     0.00000   -0.14799    2.22975
 60 O     0.00000   -0.06740    0.00640
 61 Mo    0.00000   -0.03799    0.07048
 62 Mo    0.00000   -0.00659   -0.01980
 63 O     0.00109    0.01669   -0.00716
 64 O    -0.00109    0.01669   -0.00716
 65 O     0.00000    0.00459   -0.15612
 66 O    -0.00000    0.03077    0.01522
 67 Mo    0.00000   -0.15098   -0.49141
 68 Mo    0.00000   -0.24614    0.67621
 69 O    -0.07297   -0.32239    0.56277
 70 O     0.07297   -0.32239    0.56277
 71 O    -0.00000    0.21390    0.19327
 72 N    -0.00000    0.14829   -0.78102
 73 O     0.00000   -0.73393   -0.40837

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo     O               
            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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.519995   24.948708    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.008649   26.052634    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:04:31  -2.48   +inf  -625.348230    3      1      
iter:   2  17:07:19  -2.04  -2.28  -637.566499    35     1      
iter:   3  17:10:07  -2.39  -1.52  -625.245612    36     1      
iter:   4  17:12:55  -2.93  -2.30  -624.900956    4      1      
iter:   5  17:15:43  -3.49  -2.89  -624.906756    3      1      
iter:   6  17:18:33  -3.55  -2.85  -624.895572    3      1      
iter:   7  17:21:21  -3.97  -2.89  -624.861157    3      1      
iter:   8  17:24:09  -3.79  -3.24  -624.846636    3      1      
iter:   9  17:26:58  -4.18  -3.13  -624.846416    3      1      
iter:  10  17:29:46  -4.31  -3.69  -624.846933    3      1      
iter:  11  17:32:34  -4.52  -3.72  -624.843560    3      1      
iter:  12  17:35:22  -4.94  -3.56  -624.845229    2      1      
iter:  13  17:38:10  -5.21  -3.87  -624.845698    3      1      
iter:  14  17:40:58  -5.52  -3.90  -624.846301    2      1      
iter:  15  17:43:46  -5.49  -3.90  -624.844633    2      1      
iter:  16  17:46:34  -5.55  -4.00  -624.847006    2      1      
iter:  17  17:49:23  -5.89  -3.81  -624.846029    2      1      
iter:  18  17:52:10  -6.05  -4.05  -624.845299    2      1      
iter:  19  17:54:59  -6.46  -4.45  -624.845740    2      1      
iter:  20  17:57:47  -6.54  -4.27  -624.845201    2      1      
iter:  21  18:00:35  -6.74  -4.55  -624.845423    2      1      
iter:  22  18:03:23  -7.11  -4.62  -624.845232    2      1      
iter:  23  18:06:11  -7.23  -4.78  -624.845303    2      1      
iter:  24  18:08:59  -7.35  -4.99  -624.845095    2      1      
iter:  25  18:11:48  -7.83  -4.67  -624.845214    2      1      

Converged after 25 iterations.

Dipole moment: (-59.247280, -28.287797, -0.454560) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +195.856353
Potential:     -403.831240
External:        +0.000000
XC:            -428.758918
Entropy (-ST):   -1.396204
Local:          +12.586693
--------------------------
Free energy:   -625.543315
Extrapolated:  -624.845214

Fermi level: -5.29476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21204    0.06761
  0   316     -5.16752    0.04863
  0   317     -5.16044    0.04599
  0   318     -5.11397    0.03131

  1   315     -5.43317    0.35539
  1   316     -5.42510    0.34951
  1   317     -5.39619    0.32616
  1   318     -5.31728    0.24714



Forces in eV/Ang:
  0 O     0.00000   -0.00918    0.75736
  1 Mo   -0.00000    0.06202   -3.08112
  2 Mo    0.00000    0.00027    2.35502
  3 O     2.47007    0.00199   -0.42022
  4 O    -2.47007    0.00199   -0.42022
  5 O     0.00000   -0.02505    2.48970
  6 O    -0.00000    0.00426   -3.05796
  7 Mo    0.00000   -0.19328   -0.00547
  8 Mo   -0.00000    0.13900    0.30179
  9 O     2.61617    0.07268   -0.21712
 10 O    -2.61617    0.07268   -0.21712
 11 O     0.00000   -0.00913    2.20880
 12 O     0.00000   -0.02925   -0.05347
 13 Mo   -0.00000    0.04543   -0.02792
 14 Mo    0.00000   -0.00433   -0.04538
 15 O     0.01772    0.02154   -0.00629
 16 O    -0.01772    0.02154   -0.00629
 17 O     0.00000   -0.19778    0.73062
 18 O     0.00000   -0.00836    0.03968
 19 Mo    0.00000   -0.05394    0.00543
 20 Mo   -0.00000    1.04177    0.72956
 21 O    -0.01297    0.18951    0.33770
 22 O     0.01297    0.18951    0.33770
 23 O     0.00000   -0.24155    0.13358
 24 O    -0.00000    0.00653    0.78057
 25 Mo    0.00000   -0.01060   -3.07836
 26 Mo    0.00000   -0.00082    2.34859
 27 O     2.47446   -0.00388   -0.41895
 28 O    -2.47446   -0.00388   -0.41895
 29 O     0.00000   -0.00212    2.41862
 30 O     0.00000   -0.01222   -3.02582
 31 Mo   -0.00000    0.20429    0.02435
 32 Mo    0.00000   -0.15936    0.19251
 33 O     2.63684   -0.04125   -0.20567
 34 O    -2.63684   -0.04125   -0.20567
 35 O    -0.00000    0.07927    2.22930
 36 O    -0.00000    0.13777   -0.06192
 37 Mo   -0.00000    0.11418   -0.03104
 38 Mo    0.00000   -0.01989    0.07043
 39 O     0.02061   -0.00521    0.00023
 40 O    -0.02061   -0.00521    0.00023
 41 O    -0.00000    0.03865   -0.25388
 42 O    -0.00000    0.03635   -0.07469
 43 Mo   -0.00000    0.15719   -0.48119
 44 Mo    0.00000   -0.06813   -2.34197
 45 O    -0.16863    0.19845    0.47763
 46 O     0.16863    0.19845    0.47763
 47 O     0.00000   -0.06724    0.20226
 48 O     0.00000   -0.00377    0.81280
 49 Mo    0.00000   -0.02300   -3.07424
 50 Mo    0.00000    0.00036    2.32649
 51 O     2.46358    0.00168   -0.42472
 52 O    -2.46358    0.00168   -0.42472
 53 O     0.00000   -0.02234    2.20656
 54 O    -0.00000    0.00787   -3.00140
 55 Mo    0.00000   -0.00294    0.20891
 56 Mo   -0.00000    0.07737   -1.05590
 57 O     2.55599   -0.04121   -0.23472
 58 O    -2.55599   -0.04121   -0.23472
 59 O     0.00000   -0.14791    2.23037
 60 O     0.00000   -0.06708    0.00566
 61 Mo    0.00000   -0.04124    0.07080
 62 Mo    0.00000   -0.00705   -0.02271
 63 O     0.00165    0.01642   -0.00715
 64 O    -0.00165    0.01642   -0.00715
 65 O    -0.00000    0.01008   -0.15930
 66 O    -0.00000    0.03074    0.01859
 67 Mo    0.00000   -0.15334   -0.49516
 68 Mo    0.00000   -0.26661    0.69635
 69 O    -0.07738   -0.32108    0.55932
 70 O     0.07738   -0.32108    0.55932
 71 O    -0.00000    0.21618    0.19519
 72 N    -0.00000    0.07678   -1.08013
 73 O     0.00000   -0.74013   -0.60981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo                     
            O  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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.535581   24.958381    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.008859   26.069590    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:07  -2.73   +inf  -625.071628    3      1      
iter:   2  18:20:55  -2.34  -2.44  -631.075239    35     1      
iter:   3  18:23:42  -2.68  -1.69  -625.052595    4      1      
iter:   4  18:26:30  -3.24  -2.41  -624.844782    3      1      
iter:   5  18:29:19  -3.81  -3.11  -624.846918    3      1      
iter:   6  18:32:07  -3.82  -3.08  -624.843739    3      1      
iter:   7  18:34:54  -4.28  -3.09  -624.827271    3      1      
iter:   8  18:37:42  -4.19  -3.45  -624.820820    3      1      
iter:   9  18:40:30  -4.57  -3.45  -624.822289    3      1      
iter:  10  18:43:19  -4.74  -3.95  -624.823193    2      1      
iter:  11  18:46:06  -4.99  -3.83  -624.821054    2      1      
iter:  12  18:48:54  -5.42  -3.94  -624.821715    2      1      
iter:  13  18:51:42  -5.62  -4.11  -624.822867    2      1      
iter:  14  18:54:30  -5.88  -3.89  -624.822695    2      1      
iter:  15  18:57:19  -5.89  -4.00  -624.821236    2      1      
iter:  16  19:00:07  -6.03  -4.14  -624.822445    2      1      
iter:  17  19:02:54  -6.34  -4.17  -624.822409    2      1      
iter:  18  19:05:42  -6.61  -4.15  -624.821869    2      1      
iter:  19  19:08:31  -6.76  -4.60  -624.821869    2      1      
iter:  20  19:11:19  -6.86  -4.68  -624.822045    2      1      
iter:  21  19:14:07  -7.07  -4.58  -624.821679    2      1      
iter:  22  19:16:56  -7.50  -4.70  -624.821767    2      1      

Converged after 22 iterations.

Dipole moment: (-59.247016, -28.290313, -0.448292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +195.032308
Potential:     -403.170521
External:        +0.000000
XC:            -428.573486
Entropy (-ST):   -1.396883
Local:          +12.588374
--------------------------
Free energy:   -625.520208
Extrapolated:  -624.821767

Fermi level: -5.28848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20607    0.06776
  0   316     -5.16131    0.04866
  0   317     -5.15440    0.04609
  0   318     -5.10784    0.03135

  1   315     -5.42638    0.35504
  1   316     -5.41862    0.34936
  1   317     -5.38990    0.32616
  1   318     -5.31105    0.24720



Forces in eV/Ang:
  0 O     0.00000   -0.00919    0.75721
  1 Mo   -0.00000    0.06208   -3.08023
  2 Mo    0.00000    0.00029    2.35634
  3 O     2.47052    0.00200   -0.42001
  4 O    -2.47052    0.00200   -0.42001
  5 O     0.00000   -0.02506    2.48965
  6 O    -0.00000    0.00437   -3.05770
  7 Mo    0.00000   -0.19345   -0.00546
  8 Mo   -0.00000    0.13911    0.30236
  9 O     2.61608    0.07274   -0.21714
 10 O    -2.61608    0.07274   -0.21714
 11 O     0.00000   -0.00905    2.20946
 12 O     0.00000   -0.02918   -0.05464
 13 Mo   -0.00000    0.04504   -0.02760
 14 Mo    0.00000   -0.00415   -0.04488
 15 O     0.01785    0.02161   -0.00608
 16 O    -0.01785    0.02161   -0.00608
 17 O     0.00000   -0.19936    0.73877
 18 O     0.00000   -0.00975    0.03816
 19 Mo    0.00000   -0.05064    0.00111
 20 Mo   -0.00000    1.16110    0.99153
 21 O    -0.02921    0.20354    0.34107
 22 O     0.02921    0.20354    0.34107
 23 O     0.00000   -0.24105    0.13715
 24 O    -0.00000    0.00651    0.78039
 25 Mo    0.00000   -0.01050   -3.07745
 26 Mo    0.00000   -0.00083    2.35003
 27 O     2.47486   -0.00390   -0.41874
 28 O    -2.47486   -0.00390   -0.41874
 29 O     0.00000   -0.00212    2.41866
 30 O     0.00000   -0.01221   -3.02561
 31 Mo   -0.00000    0.20412    0.02417
 32 Mo    0.00000   -0.15926    0.19237
 33 O     2.63694   -0.04128   -0.20567
 34 O    -2.63694   -0.04128   -0.20567
 35 O    -0.00000    0.07921    2.22969
 36 O    -0.00000    0.13786   -0.06135
 37 Mo   -0.00000    0.11550   -0.03209
 38 Mo    0.00000   -0.01999    0.06985
 39 O     0.02050   -0.00525    0.00018
 40 O    -0.02050   -0.00525    0.00018
 41 O    -0.00000    0.04043   -0.25636
 42 O    -0.00000    0.03766   -0.07336
 43 Mo   -0.00000    0.15207   -0.48270
 44 Mo    0.00000   -0.08583   -2.33970
 45 O    -0.16350    0.19823    0.45868
 46 O     0.16350    0.19823    0.45868
 47 O     0.00000   -0.06508    0.20392
 48 O     0.00000   -0.00377    0.81270
 49 Mo    0.00000   -0.02314   -3.07326
 50 Mo    0.00000    0.00036    2.32796
 51 O     2.46400    0.00168   -0.42455
 52 O    -2.46400    0.00168   -0.42455
 53 O     0.00000   -0.02234    2.20644
 54 O    -0.00000    0.00784   -3.00128
 55 Mo    0.00000   -0.00276    0.20874
 56 Mo   -0.00000    0.07729   -1.05563
 57 O     2.55591   -0.04122   -0.23470
 58 O    -2.55591   -0.04122   -0.23470
 59 O     0.00000   -0.14782    2.23101
 60 O     0.00000   -0.06683    0.00544
 61 Mo    0.00000   -0.04375    0.07093
 62 Mo    0.00000   -0.00708   -0.02475
 63 O     0.00199    0.01630   -0.00701
 64 O    -0.00199    0.01630   -0.00701
 65 O    -0.00000    0.01484   -0.16119
 66 O    -0.00000    0.03067    0.02135
 67 Mo    0.00000   -0.15563   -0.49804
 68 Mo    0.00000   -0.28373    0.71140
 69 O    -0.08014   -0.32026    0.55673
 70 O     0.08014   -0.32026    0.55673
 71 O    -0.00000    0.21769    0.19585
 72 N     0.00000   -0.10762   -1.17461
 73 O     0.00000   -0.75555   -0.76911

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo                     
            O  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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.543248   24.962744    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.004412   26.078606    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:26:07  -3.22   +inf  -624.903559    3      1      
iter:   2  19:28:55  -2.77  -2.67  -627.331949    3      1      
iter:   3  19:31:44  -3.06  -1.88  -624.860803    4      1      
iter:   4  19:34:32  -3.69  -2.77  -624.815743    3      1      
iter:   5  19:37:20  -4.23  -3.51  -624.814997    3      1      
iter:   6  19:40:08  -4.32  -3.53  -624.815778    2      1      
iter:   7  19:42:56  -4.79  -3.56  -624.812204    3      1      
iter:   8  19:45:46  -4.97  -4.00  -624.810768    3      1      
iter:   9  19:48:34  -5.20  -3.99  -624.812290    2      1      
iter:  10  19:51:22  -5.46  -4.00  -624.811531    2      1      
iter:  11  19:54:11  -5.88  -4.28  -624.811318    2      1      
iter:  12  19:56:59  -6.15  -4.35  -624.811143    2      1      
iter:  13  19:59:47  -6.27  -4.47  -624.812023    2      1      
iter:  14  20:02:35  -6.56  -4.13  -624.811323    2      1      
iter:  15  20:05:23  -6.74  -4.72  -624.811062    2      1      
iter:  16  20:08:11  -6.94  -4.54  -624.811403    2      1      
iter:  17  20:10:59  -7.24  -4.78  -624.811379    2      1      
iter:  18  20:13:47  -7.49  -4.88  -624.811195    2      1      

Converged after 18 iterations.

Dipole moment: (-59.246947, -28.292383, -0.444051) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +194.676296
Potential:     -402.880207
External:        +0.000000
XC:            -428.497168
Entropy (-ST):   -1.397262
Local:          +12.588515
--------------------------
Free energy:   -625.509826
Extrapolated:  -624.811195

Fermi level: -5.28424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20192    0.06780
  0   316     -5.15724    0.04872
  0   317     -5.15032    0.04614
  0   318     -5.10369    0.03137

  1   315     -5.42181    0.35480
  1   316     -5.41426    0.34927
  1   317     -5.38563    0.32612
  1   318     -5.30690    0.24729



Forces in eV/Ang:
  0 O     0.00000   -0.00922    0.75656
  1 Mo   -0.00000    0.06203   -3.07918
  2 Mo    0.00000    0.00030    2.35795
  3 O     2.47111    0.00201   -0.41932
  4 O    -2.47111    0.00201   -0.41932
  5 O     0.00000   -0.02507    2.49084
  6 O    -0.00000    0.00445   -3.05689
  7 Mo    0.00000   -0.19360   -0.00501
  8 Mo   -0.00000    0.13918    0.30292
  9 O     2.61593    0.07280   -0.21721
 10 O    -2.61593    0.07280   -0.21721
 11 O     0.00000   -0.00897    2.20973
 12 O     0.00000   -0.02897   -0.05550
 13 Mo   -0.00000    0.04470   -0.02784
 14 Mo    0.00000   -0.00384   -0.04520
 15 O     0.01776    0.02173   -0.00608
 16 O    -0.01776    0.02173   -0.00608
 17 O     0.00000   -0.19941    0.74221
 18 O     0.00000   -0.01052    0.03689
 19 Mo    0.00000   -0.04823    0.00054
 20 Mo   -0.00000    1.21999    1.11251
 21 O    -0.03811    0.21132    0.34524
 22 O     0.03811    0.21132    0.34524
 23 O     0.00000   -0.24190    0.14132
 24 O    -0.00000    0.00652    0.77966
 25 Mo    0.00000   -0.01041   -3.07636
 26 Mo    0.00000   -0.00084    2.35174
 27 O     2.47545   -0.00390   -0.41805
 28 O    -2.47545   -0.00390   -0.41805
 29 O     0.00000   -0.00210    2.41990
 30 O     0.00000   -0.01223   -3.02482
 31 Mo   -0.00000    0.20403    0.02459
 32 Mo    0.00000   -0.15922    0.19259
 33 O     2.63685   -0.04133   -0.20568
 34 O    -2.63685   -0.04133   -0.20568
 35 O    -0.00000    0.07920    2.22998
 36 O    -0.00000    0.13757   -0.06106
 37 Mo   -0.00000    0.11633   -0.03197
 38 Mo    0.00000   -0.01977    0.06906
 39 O     0.01996   -0.00540   -0.00017
 40 O    -0.01996   -0.00540   -0.00017
 41 O    -0.00000    0.04086   -0.25902
 42 O    -0.00000    0.03907   -0.07224
 43 Mo   -0.00000    0.14962   -0.48286
 44 Mo    0.00000   -0.09332   -2.33719
 45 O    -0.16064    0.19955    0.44674
 46 O     0.16064    0.19955    0.44674
 47 O     0.00000   -0.06455    0.20543
 48 O     0.00000   -0.00376    0.81191
 49 Mo    0.00000   -0.02318   -3.07218
 50 Mo    0.00000    0.00036    2.32968
 51 O     2.46457    0.00166   -0.42388
 52 O    -2.46457    0.00166   -0.42388
 53 O     0.00000   -0.02233    2.20766
 54 O    -0.00000    0.00781   -3.00049
 55 Mo    0.00000   -0.00261    0.20921
 56 Mo   -0.00000    0.07727   -1.05537
 57 O     2.55579   -0.04124   -0.23472
 58 O    -2.55579   -0.04124   -0.23472
 59 O     0.00000   -0.14781    2.23133
 60 O     0.00000   -0.06652    0.00554
 61 Mo    0.00000   -0.04512    0.07105
 62 Mo    0.00000   -0.00754   -0.02649
 63 O     0.00203    0.01624   -0.00722
 64 O    -0.00203    0.01624   -0.00722
 65 O    -0.00000    0.01708   -0.16284
 66 O    -0.00000    0.03001    0.02259
 67 Mo    0.00000   -0.15766   -0.49970
 68 Mo    0.00000   -0.29514    0.72465
 69 O    -0.08236   -0.32028    0.55575
 70 O     0.08236   -0.32028    0.55575
 71 O    -0.00000    0.21948    0.19767
 72 N     0.00000   -0.19368   -1.26883
 73 O     0.00000   -0.69972   -0.82833

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo                     
            O  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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.545145   24.962581    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.995579   26.081721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:51  -3.52   +inf  -624.847789    3      1      
iter:   2  20:32:40  -3.27  -2.91  -625.510645    3      1      
iter:   3  20:35:29  -3.62  -2.14  -624.817031    3      1      
iter:   4  20:38:17  -4.05  -3.28  -624.815768    3      1      
iter:   5  20:41:05  -4.66  -3.77  -624.814808    3      1      
iter:   6  20:43:53  -4.94  -4.32  -624.815219    2      1      
iter:   7  20:46:41  -5.22  -4.25  -624.815327    2      1      
iter:   8  20:49:30  -5.62  -4.24  -624.813980    2      1      
iter:   9  20:52:18  -5.83  -3.94  -624.815037    2      1      
iter:  10  20:55:06  -6.01  -4.48  -624.814753    2      1      
iter:  11  20:57:54  -6.30  -4.57  -624.814743    2      1      
iter:  12  21:00:42  -6.62  -4.66  -624.814529    2      1      
iter:  13  21:03:31  -6.83  -4.53  -624.814766    2      1      
iter:  14  21:06:20  -7.17  -5.03  -624.814635    2      1      
iter:  15  21:09:08  -7.31  -4.82  -624.814771    2      1      
iter:  16  21:11:57  -7.41  -5.23  -624.814798    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246847, -28.293330, -0.441143) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +194.831866
Potential:     -403.016952
External:        +0.000000
XC:            -428.520025
Entropy (-ST):   -1.396833
Local:          +12.588729
--------------------------
Free energy:   -625.513215
Extrapolated:  -624.814798

Fermi level: -5.28184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19983    0.06794
  0   316     -5.15440    0.04856
  0   317     -5.14787    0.04613
  0   318     -5.10121    0.03135

  1   315     -5.41945    0.35483
  1   316     -5.41212    0.34947
  1   317     -5.38307    0.32599
  1   318     -5.30415    0.24691



Forces in eV/Ang:
  0 O     0.00000   -0.00922    0.75702
  1 Mo   -0.00000    0.06196   -3.08014
  2 Mo    0.00000    0.00031    2.35629
  3 O     2.46964    0.00200   -0.41969
  4 O    -2.46964    0.00200   -0.41969
  5 O     0.00000   -0.02509    2.48977
  6 O    -0.00000    0.00446   -3.05806
  7 Mo    0.00000   -0.19363   -0.00665
  8 Mo   -0.00000    0.13918    0.30211
  9 O     2.61570    0.07282   -0.21754
 10 O    -2.61570    0.07282   -0.21754
 11 O     0.00000   -0.00897    2.20919
 12 O     0.00000   -0.02902   -0.05690
 13 Mo   -0.00000    0.04420   -0.02879
 14 Mo    0.00000   -0.00382   -0.04549
 15 O     0.01838    0.02183   -0.00616
 16 O    -0.01838    0.02183   -0.00616
 17 O     0.00000   -0.19962    0.74028
 18 O     0.00000   -0.01093    0.03716
 19 Mo    0.00000   -0.04825   -0.00098
 20 Mo   -0.00000    1.24781    1.09807
 21 O    -0.04174    0.21321    0.34557
 22 O     0.04174    0.21321    0.34557
 23 O     0.00000   -0.24225    0.14163
 24 O    -0.00000    0.00652    0.78014
 25 Mo    0.00000   -0.01035   -3.07738
 26 Mo    0.00000   -0.00084    2.35010
 27 O     2.47398   -0.00390   -0.41843
 28 O    -2.47398   -0.00390   -0.41843
 29 O     0.00000   -0.00213    2.41901
 30 O     0.00000   -0.01215   -3.02602
 31 Mo   -0.00000    0.20399    0.02291
 32 Mo    0.00000   -0.15916    0.19175
 33 O     2.63667   -0.04130   -0.20602
 34 O    -2.63667   -0.04130   -0.20602
 35 O    -0.00000    0.07916    2.22940
 36 O    -0.00000    0.13780   -0.06160
 37 Mo   -0.00000    0.11606   -0.03229
 38 Mo    0.00000   -0.01994    0.06892
 39 O     0.02032   -0.00537   -0.00022
 40 O    -0.02032   -0.00537   -0.00022
 41 O    -0.00000    0.04126   -0.26149
 42 O    -0.00000    0.03900   -0.07254
 43 Mo   -0.00000    0.14862   -0.48415
 44 Mo    0.00000   -0.10022   -2.34210
 45 O    -0.15737    0.20131    0.44294
 46 O     0.15737    0.20131    0.44294
 47 O     0.00000   -0.06438    0.20626
 48 O     0.00000   -0.00376    0.81243
 49 Mo    0.00000   -0.02315   -3.07302
 50 Mo    0.00000    0.00037    2.32805
 51 O     2.46310    0.00166   -0.42424
 52 O    -2.46310    0.00166   -0.42424
 53 O     0.00000   -0.02231    2.20679
 54 O    -0.00000    0.00777   -3.00172
 55 Mo    0.00000   -0.00257    0.20752
 56 Mo   -0.00000    0.07722   -1.05591
 57 O     2.55558   -0.04127   -0.23506
 58 O    -2.55558   -0.04127   -0.23506
 59 O     0.00000   -0.14773    2.23080
 60 O     0.00000   -0.06651    0.00510
 61 Mo    0.00000   -0.04523    0.07018
 62 Mo    0.00000   -0.00748   -0.02713
 63 O     0.00247    0.01613   -0.00728
 64 O    -0.00247    0.01613   -0.00728
 65 O    -0.00000    0.01888   -0.16368
 66 O    -0.00000    0.03016    0.02314
 67 Mo    0.00000   -0.15729   -0.50229
 68 Mo    0.00000   -0.29971    0.72387
 69 O    -0.08305   -0.31936    0.55603
 70 O     0.08305   -0.31936    0.55603
 71 O    -0.00000    0.22046    0.19865
 72 N     0.00000   -0.24832   -1.31079
 73 O     0.00000   -0.67244   -0.82053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo                     
            O  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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.538942   24.954654    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.979788   26.075313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:31:43  -2.98   +inf  -624.970508    4      1      
iter:   2  21:34:31  -2.43  -2.50  -629.739962    4      1      
iter:   3  21:37:19  -2.80  -1.77  -624.857898    3      1      
iter:   4  21:40:07  -3.47  -2.87  -624.926205    3      1      
iter:   5  21:42:55  -3.90  -2.68  -624.851203    3      1      
iter:   6  21:45:43  -4.06  -3.24  -624.840724    3      1      
iter:   7  21:48:31  -4.50  -3.81  -624.841324    2      1      
iter:   8  21:51:19  -4.91  -3.98  -624.843815    2      1      
iter:   9  21:54:07  -5.10  -3.68  -624.841995    2      1      
iter:  10  21:56:54  -5.28  -4.05  -624.841191    2      1      
iter:  11  21:59:42  -5.49  -3.97  -624.841963    3      1      
iter:  12  22:02:30  -5.70  -3.97  -624.841220    2      1      
iter:  13  22:05:19  -5.84  -4.37  -624.840693    2      1      
iter:  14  22:08:06  -6.44  -4.05  -624.841531    2      1      
iter:  15  22:10:54  -6.48  -4.51  -624.841355    2      1      
iter:  16  22:13:42  -6.53  -4.62  -624.840987    2      1      
iter:  17  22:16:29  -6.75  -4.32  -624.841178    2      1      
iter:  18  22:19:17  -6.93  -4.57  -624.841348    2      1      
iter:  19  22:22:05  -7.32  -4.72  -624.841282    2      1      
iter:  20  22:24:53  -7.47  -4.73  -624.841432    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246907, -28.292861, -0.442062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +195.572603
Potential:     -403.614766
External:        +0.000000
XC:            -428.684252
Entropy (-ST):   -1.396247
Local:          +12.583107
--------------------------
Free energy:   -625.539555
Extrapolated:  -624.841432

Fermi level: -5.28279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20078    0.06794
  0   316     -5.15555    0.04863
  0   317     -5.14881    0.04612
  0   318     -5.10213    0.03134

  1   315     -5.42067    0.35502
  1   316     -5.41307    0.34947
  1   317     -5.38417    0.32611
  1   318     -5.30523    0.24704



Forces in eV/Ang:
  0 O     0.00000   -0.00918    0.75699
  1 Mo   -0.00000    0.06196   -3.08063
  2 Mo    0.00000    0.00029    2.35675
  3 O     2.46980    0.00199   -0.41962
  4 O    -2.46980    0.00199   -0.41962
  5 O     0.00000   -0.02507    2.48985
  6 O    -0.00000    0.00444   -3.05813
  7 Mo    0.00000   -0.19365   -0.00653
  8 Mo   -0.00000    0.13916    0.30173
  9 O     2.61589    0.07277   -0.21777
 10 O    -2.61589    0.07277   -0.21777
 11 O     0.00000   -0.00897    2.20871
 12 O     0.00000   -0.02933   -0.05641
 13 Mo   -0.00000    0.04345   -0.02966
 14 Mo    0.00000   -0.00382   -0.04613
 15 O     0.01819    0.02171   -0.00655
 16 O    -0.01819    0.02171   -0.00655
 17 O     0.00000   -0.19765    0.73136
 18 O     0.00000   -0.01074    0.03745
 19 Mo    0.00000   -0.05013    0.00251
 20 Mo   -0.00000    1.21554    0.91146
 21 O    -0.03672    0.20594    0.34545
 22 O     0.03672    0.20594    0.34545
 23 O     0.00000   -0.24288    0.14212
 24 O    -0.00000    0.00648    0.78011
 25 Mo    0.00000   -0.01037   -3.07791
 26 Mo    0.00000   -0.00085    2.35055
 27 O     2.47416   -0.00389   -0.41835
 28 O    -2.47416   -0.00389   -0.41835
 29 O     0.00000   -0.00220    2.41886
 30 O     0.00000   -0.01214   -3.02615
 31 Mo   -0.00000    0.20406    0.02303
 32 Mo    0.00000   -0.15923    0.19127
 33 O     2.63680   -0.04127   -0.20626
 34 O    -2.63680   -0.04127   -0.20626
 35 O    -0.00000    0.07919    2.22905
 36 O    -0.00000    0.13770   -0.06233
 37 Mo   -0.00000    0.11513   -0.02914
 38 Mo    0.00000   -0.02023    0.06879
 39 O     0.02013   -0.00529   -0.00057
 40 O    -0.02013   -0.00529   -0.00057
 41 O    -0.00000    0.04098   -0.26295
 42 O    -0.00000    0.03917   -0.07319
 43 Mo   -0.00000    0.15066   -0.48311
 44 Mo    0.00000   -0.09751   -2.34141
 45 O    -0.15451    0.20982    0.44736
 46 O     0.15451    0.20982    0.44736
 47 O     0.00000   -0.06354    0.20602
 48 O     0.00000   -0.00376    0.81242
 49 Mo    0.00000   -0.02314   -3.07358
 50 Mo    0.00000    0.00039    2.32847
 51 O     2.46329    0.00167   -0.42415
 52 O    -2.46329    0.00167   -0.42415
 53 O     0.00000   -0.02229    2.20671
 54 O    -0.00000    0.00781   -3.00181
 55 Mo    0.00000   -0.00261    0.20754
 56 Mo   -0.00000    0.07737   -1.05688
 57 O     2.55582   -0.04126   -0.23536
 58 O    -2.55582   -0.04126   -0.23536
 59 O     0.00000   -0.14776    2.23040
 60 O     0.00000   -0.06661    0.00509
 61 Mo    0.00000   -0.04383    0.06930
 62 Mo    0.00000   -0.00736   -0.02731
 63 O     0.00257    0.01623   -0.00759
 64 O    -0.00257    0.01623   -0.00759
 65 O    -0.00000    0.01879   -0.16327
 66 O    -0.00000    0.02944    0.02283
 67 Mo    0.00000   -0.15702   -0.50081
 68 Mo    0.00000   -0.30025    0.72176
 69 O    -0.08151   -0.32028    0.55813
 70 O     0.08151   -0.32028    0.55813
 71 O    -0.00000    0.22017    0.19852
 72 N     0.00000   -0.29019   -1.26657
 73 O     0.00000   -0.56620   -0.64306

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 O                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O Mo     O               
            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    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.518588   24.933575    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.950464   26.054386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:43  -2.29   +inf  -625.542518    4      1      
iter:   2  22:42:32  -1.78  -2.17  -644.247107    36     1      
iter:   3  22:45:20  -2.12  -1.49  -625.156990    4      1      
iter:   4  22:48:08  -2.70  -2.37  -625.325317    3      1      
iter:   5  22:50:56  -3.20  -2.30  -624.942844    4      1      
iter:   6  22:53:45  -3.43  -2.85  -624.906684    2      1      
iter:   7  22:56:33  -3.79  -3.26  -624.900206    3      1      
iter:   8  22:59:21  -4.03  -3.46  -624.904633    3      1      
iter:   9  23:02:09  -4.31  -3.26  -624.899711    3      1      
iter:  10  23:04:58  -4.51  -3.50  -624.897441    2      1      
iter:  11  23:07:46  -4.85  -3.60  -624.899438    3      1      
iter:  12  23:10:34  -4.87  -3.53  -624.896174    2      1      
iter:  13  23:13:22  -5.08  -4.05  -624.894957    2      1      
iter:  14  23:16:10  -5.66  -3.72  -624.896755    2      1      
iter:  15  23:18:58  -5.69  -4.01  -624.896615    2      1      
iter:  16  23:21:46  -5.51  -4.13  -624.895360    2      1      
iter:  17  23:24:34  -5.92  -3.92  -624.895644    2      1      
iter:  18  23:27:23  -6.18  -4.03  -624.895831    2      1      
iter:  19  23:30:11  -6.52  -4.20  -624.895867    2      1      
iter:  20  23:33:00  -6.32  -4.22  -624.896990    2      1      
iter:  21  23:35:48  -6.76  -4.23  -624.896576    2      1      
iter:  22  23:38:36  -7.03  -4.62  -624.896581    2      1      
iter:  23  23:41:23  -7.11  -4.66  -624.896222    2      1      
iter:  24  23:44:12  -7.58  -4.75  -624.896347    2      1      

Converged after 24 iterations.

Dipole moment: (-59.247151, -28.287900, -0.450565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +197.419860
Potential:     -405.102145
External:        +0.000000
XC:            -429.091989
Entropy (-ST):   -1.394512
Local:          +12.575183
--------------------------
Free energy:   -625.593603
Extrapolated:  -624.896347

Fermi level: -5.29069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20841    0.06782
  0   316     -5.16336    0.04860
  0   317     -5.15642    0.04601
  0   318     -5.10981    0.03128

  1   315     -5.42930    0.35554
  1   316     -5.42138    0.34977
  1   317     -5.39204    0.32609
  1   318     -5.31312    0.24704



Forces in eV/Ang:
  0 O     0.00000   -0.00916    0.75838
  1 Mo   -0.00000    0.06169   -3.08056
  2 Mo    0.00000    0.00027    2.35735
  3 O     2.46977    0.00196   -0.41991
  4 O    -2.46977    0.00196   -0.41991
  5 O     0.00000   -0.02502    2.48935
  6 O    -0.00000    0.00437   -3.05825
  7 Mo    0.00000   -0.19351   -0.00637
  8 Mo   -0.00000    0.13908    0.30118
  9 O     2.61605    0.07260   -0.21762
 10 O    -2.61605    0.07260   -0.21762
 11 O     0.00000   -0.00904    2.20782
 12 O     0.00000   -0.02941   -0.05486
 13 Mo   -0.00000    0.04270   -0.03028
 14 Mo    0.00000   -0.00385   -0.04606
 15 O     0.01764    0.02119   -0.00638
 16 O    -0.01764    0.02119   -0.00638
 17 O     0.00000   -0.19305    0.71143
 18 O     0.00000   -0.00952    0.04123
 19 Mo    0.00000   -0.05514    0.00738
 20 Mo   -0.00000    1.08426    0.36925
 21 O    -0.01818    0.18449    0.34099
 22 O     0.01818    0.18449    0.34099
 23 O     0.00000   -0.24312    0.13801
 24 O    -0.00000    0.00646    0.78148
 25 Mo    0.00000   -0.01040   -3.07781
 26 Mo    0.00000   -0.00089    2.35097
 27 O     2.47414   -0.00386   -0.41863
 28 O    -2.47414   -0.00386   -0.41863
 29 O     0.00000   -0.00228    2.41817
 30 O     0.00000   -0.01219   -3.02632
 31 Mo   -0.00000    0.20423    0.02323
 32 Mo    0.00000   -0.15941    0.19153
 33 O     2.63664   -0.04114   -0.20616
 34 O    -2.63664   -0.04114   -0.20616
 35 O    -0.00000    0.07922    2.22899
 36 O    -0.00000    0.13716   -0.06293
 37 Mo   -0.00000    0.11134   -0.02152
 38 Mo    0.00000   -0.02059    0.06963
 39 O     0.02003   -0.00498   -0.00013
 40 O    -0.02003   -0.00498   -0.00013
 41 O    -0.00000    0.03773   -0.26490
 42 O    -0.00000    0.03784   -0.07368
 43 Mo   -0.00000    0.15789   -0.48229
 44 Mo    0.00000   -0.08461   -2.35500
 45 O    -0.15381    0.22443    0.46349
 46 O     0.15381    0.22443    0.46349
 47 O     0.00000   -0.06506    0.20453
 48 O     0.00000   -0.00376    0.81363
 49 Mo    0.00000   -0.02286   -3.07359
 50 Mo    0.00000    0.00043    2.32877
 51 O     2.46331    0.00168   -0.42439
 52 O    -2.46331    0.00168   -0.42439
 53 O     0.00000   -0.02224    2.20632
 54 O    -0.00000    0.00784   -3.00187
 55 Mo    0.00000   -0.00281    0.20776
 56 Mo   -0.00000    0.07765   -1.05736
 57 O     2.55599   -0.04126   -0.23523
 58 O    -2.55599   -0.04126   -0.23523
 59 O     0.00000   -0.14776    2.22994
 60 O     0.00000   -0.06686    0.00622
 61 Mo    0.00000   -0.04007    0.06850
 62 Mo    0.00000   -0.00713   -0.02520
 63 O     0.00224    0.01655   -0.00752
 64 O    -0.00224    0.01655   -0.00752
 65 O    -0.00000    0.01595   -0.15953
 66 O    -0.00000    0.02936    0.02009
 67 Mo    0.00000   -0.15674   -0.49932
 68 Mo    0.00000   -0.29185    0.70548
 69 O    -0.07824   -0.32231    0.56292
 70 O     0.07824   -0.32231    0.56292
 71 O    -0.00000    0.21960    0.19665
 72 N     0.00000   -0.26675   -0.95943
 73 O     0.00000   -0.48815   -0.30947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.493013   24.907552    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.921036   26.027294    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:42  -2.16   +inf  -625.934638    4      1      
iter:   2  00:05:30  -1.59  -2.08  -653.600367    34     1      
iter:   3  00:08:19  -1.97  -1.42  -625.229335    3      1      
iter:   4  00:11:07  -2.71  -2.35  -625.402769    3      1      
iter:   5  00:13:56  -3.12  -2.28  -624.989238    3      1      
iter:   6  00:16:44  -3.33  -2.85  -624.951302    2      1      
iter:   7  00:19:33  -3.68  -3.24  -624.946217    3      1      
iter:   8  00:22:22  -3.84  -3.35  -624.950262    3      1      
iter:   9  00:25:10  -4.17  -3.20  -624.943814    3      1      
iter:  10  00:27:59  -4.36  -3.45  -624.942006    2      1      
iter:  11  00:30:47  -4.71  -3.48  -624.945639    3      1      
iter:  12  00:33:35  -4.75  -3.38  -624.941219    2      1      
iter:  13  00:36:23  -4.82  -3.78  -624.938437    2      1      
iter:  14  00:39:12  -5.44  -3.58  -624.940960    2      1      
iter:  15  00:42:00  -5.41  -3.88  -624.940328    2      1      
iter:  16  00:44:48  -5.37  -4.10  -624.938598    2      1      
iter:  17  00:47:37  -5.74  -3.71  -624.939172    2      1      
iter:  18  00:50:25  -6.03  -3.83  -624.939574    2      1      
iter:  19  00:53:14  -6.28  -4.12  -624.939686    2      1      
iter:  20  00:56:02  -6.32  -4.19  -624.940341    2      1      
iter:  21  00:58:50  -6.73  -4.59  -624.940251    2      1      
iter:  22  01:01:39  -6.82  -4.75  -624.940505    2      1      
iter:  23  01:04:28  -7.07  -4.51  -624.940257    2      1      
iter:  24  01:07:16  -7.14  -4.56  -624.940203    2      1      
iter:  25  01:10:06  -7.20  -4.84  -624.939970    2      1      
iter:  26  01:12:54  -7.24  -4.50  -624.940458    2      1      
iter:  27  01:15:42  -7.91  -4.67  -624.940359    2      1      

Converged after 27 iterations.

Dipole moment: (-59.247434, -28.280382, -0.463883) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +199.766000
Potential:     -406.979964
External:        +0.000000
XC:            -429.591315
Entropy (-ST):   -1.392262
Local:          +12.561050
--------------------------
Free energy:   -625.636490
Extrapolated:  -624.940359

Fermi level: -5.30379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22108    0.06761
  0   316     -5.17619    0.04849
  0   317     -5.16904    0.04584
  0   318     -5.12255    0.03119

  1   315     -5.44331    0.35618
  1   316     -5.43508    0.35021
  1   317     -5.40494    0.32591
  1   318     -5.32602    0.24681



Forces in eV/Ang:
  0 O     0.00000   -0.00911    0.75853
  1 Mo   -0.00000    0.06138   -3.08137
  2 Mo    0.00000    0.00023    2.35634
  3 O     2.46945    0.00194   -0.41999
  4 O    -2.46945    0.00194   -0.41999
  5 O     0.00000   -0.02502    2.49001
  6 O    -0.00000    0.00423   -3.05818
  7 Mo    0.00000   -0.19324   -0.00606
  8 Mo   -0.00000    0.13891    0.30004
  9 O     2.61608    0.07241   -0.21751
 10 O    -2.61608    0.07241   -0.21751
 11 O     0.00000   -0.00917    2.20668
 12 O     0.00000   -0.02983   -0.05243
 13 Mo   -0.00000    0.04256   -0.03083
 14 Mo    0.00000   -0.00400   -0.04684
 15 O     0.01696    0.02075   -0.00637
 16 O    -0.01696    0.02075   -0.00637
 17 O     0.00000   -0.18769    0.68804
 18 O     0.00000   -0.00825    0.04639
 19 Mo    0.00000   -0.06098    0.01311
 20 Mo   -0.00000    0.90488   -0.40624
 21 O     0.00515    0.15980    0.33331
 22 O    -0.00515    0.15980    0.33331
 23 O     0.00000   -0.24255    0.13228
 24 O    -0.00000    0.00643    0.78162
 25 Mo    0.00000   -0.01046   -3.07872
 26 Mo    0.00000   -0.00088    2.34984
 27 O     2.47390   -0.00383   -0.41871
 28 O    -2.47390   -0.00383   -0.41871
 29 O     0.00000   -0.00226    2.41861
 30 O     0.00000   -0.01215   -3.02631
 31 Mo   -0.00000    0.20441    0.02371
 32 Mo    0.00000   -0.15952    0.19139
 33 O     2.63630   -0.04103   -0.20606
 34 O    -2.63630   -0.04103   -0.20606
 35 O    -0.00000    0.07938    2.22881
 36 O    -0.00000    0.13674   -0.06341
 37 Mo   -0.00000    0.10605   -0.01355
 38 Mo    0.00000   -0.02094    0.07064
 39 O     0.01992   -0.00475    0.00013
 40 O    -0.01992   -0.00475    0.00013
 41 O    -0.00000    0.03376   -0.26593
 42 O    -0.00000    0.03666   -0.07554
 43 Mo   -0.00000    0.16641   -0.47958
 44 Mo    0.00000   -0.06618   -2.37361
 45 O    -0.15371    0.23723    0.48618
 46 O     0.15371    0.23723    0.48618
 47 O     0.00000   -0.06633    0.20286
 48 O     0.00000   -0.00376    0.81361
 49 Mo    0.00000   -0.02256   -3.07444
 50 Mo    0.00000    0.00045    2.32756
 51 O     2.46304    0.00169   -0.42439
 52 O    -2.46304    0.00169   -0.42439
 53 O     0.00000   -0.02225    2.20718
 54 O    -0.00000    0.00783   -3.00174
 55 Mo    0.00000   -0.00310    0.20805
 56 Mo   -0.00000    0.07794   -1.05838
 57 O     2.55604   -0.04123   -0.23519
 58 O    -2.55604   -0.04123   -0.23519
 59 O     0.00000   -0.14786    2.22946
 60 O     0.00000   -0.06713    0.00751
 61 Mo    0.00000   -0.03561    0.06769
 62 Mo    0.00000   -0.00681   -0.02255
 63 O     0.00161    0.01695   -0.00709
 64 O    -0.00161    0.01695   -0.00709
 65 O    -0.00000    0.01056   -0.15448
 66 O    -0.00000    0.02861    0.01632
 67 Mo    0.00000   -0.15562   -0.49565
 68 Mo    0.00000   -0.27896    0.67970
 69 O    -0.07300   -0.32404    0.56824
 70 O     0.07300   -0.32404    0.56824
 71 O    -0.00000    0.21742    0.19397
 72 N     0.00000   -0.13598   -0.55869
 73 O     0.00000   -0.39823    0.01870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.480716   24.893261    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.909290   26.012385    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:22:02  -2.71   +inf  -625.346424    4      1      
iter:   2  01:24:50  -1.98  -2.27  -638.430489    4      1      
iter:   3  01:27:38  -2.37  -1.55  -625.013758    3      1      
iter:   4  01:30:27  -3.21  -2.65  -625.078651    3      1      
iter:   5  01:33:15  -3.54  -2.59  -624.973256    3      1      
iter:   6  01:36:03  -3.73  -3.03  -624.953845    3      1      
iter:   7  01:38:51  -4.10  -3.60  -624.952414    2      1      
iter:   8  01:41:39  -4.41  -3.75  -624.954978    3      1      
iter:   9  01:44:28  -4.65  -3.52  -624.952967    2      1      
iter:  10  01:47:16  -4.88  -3.73  -624.951422    2      1      
iter:  11  01:50:04  -5.06  -4.11  -624.951520    2      1      
iter:  12  01:52:52  -5.29  -4.14  -624.950268    2      1      
iter:  13  01:55:40  -5.62  -3.89  -624.950487    2      1      
iter:  14  01:58:28  -5.87  -3.92  -624.951094    2      1      
iter:  15  02:01:17  -5.97  -4.34  -624.950836    2      1      
iter:  16  02:04:05  -6.20  -4.31  -624.950756    2      1      
iter:  17  02:06:52  -6.42  -4.23  -624.951257    2      1      
iter:  18  02:09:40  -6.84  -4.58  -624.951042    2      1      
iter:  19  02:12:28  -7.10  -4.48  -624.951113    2      1      
iter:  20  02:15:16  -6.88  -4.49  -624.951202    2      1      
iter:  21  02:18:04  -7.11  -4.69  -624.951371    2      1      
iter:  22  02:20:52  -7.34  -5.04  -624.951232    2      1      
iter:  23  02:23:40  -7.64  -4.83  -624.951345    2      1      

Converged after 23 iterations.

Dipole moment: (-59.247613, -28.275379, -0.473136) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.071954
Potential:     -408.024195
External:        +0.000000
XC:            -429.855365
Entropy (-ST):   -1.391444
Local:          +12.551983
--------------------------
Free energy:   -625.647067
Extrapolated:  -624.951345

Fermi level: -5.31246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22952    0.06750
  0   316     -5.18506    0.04857
  0   317     -5.17756    0.04579
  0   318     -5.13115    0.03117

  1   315     -5.45244    0.35651
  1   316     -5.44363    0.35013
  1   317     -5.41379    0.32607
  1   318     -5.33490    0.24704



Forces in eV/Ang:
  0 O     0.00000   -0.00909    0.75926
  1 Mo   -0.00000    0.06134   -3.08171
  2 Mo    0.00000    0.00022    2.35709
  3 O     2.46945    0.00193   -0.41974
  4 O    -2.46945    0.00193   -0.41974
  5 O     0.00000   -0.02501    2.48999
  6 O    -0.00000    0.00417   -3.05836
  7 Mo    0.00000   -0.19318   -0.00603
  8 Mo   -0.00000    0.13883    0.29971
  9 O     2.61631    0.07234   -0.21743
 10 O    -2.61631    0.07234   -0.21743
 11 O     0.00000   -0.00922    2.20598
 12 O     0.00000   -0.03013   -0.05138
 13 Mo   -0.00000    0.04309   -0.03067
 14 Mo    0.00000   -0.00410   -0.04667
 15 O     0.01625    0.02041   -0.00665
 16 O    -0.01625    0.02041   -0.00665
 17 O     0.00000   -0.18479    0.67415
 18 O     0.00000   -0.00734    0.04788
 19 Mo    0.00000   -0.06362    0.01860
 20 Mo   -0.00000    0.80390   -0.88007
 21 O     0.01670    0.14515    0.33173
 22 O    -0.01670    0.14515    0.33173
 23 O     0.00000   -0.24340    0.12920
 24 O    -0.00000    0.00643    0.78238
 25 Mo    0.00000   -0.01054   -3.07909
 26 Mo    0.00000   -0.00090    2.35046
 27 O     2.47392   -0.00382   -0.41845
 28 O    -2.47392   -0.00382   -0.41845
 29 O     0.00000   -0.00228    2.41841
 30 O     0.00000   -0.01227   -3.02649
 31 Mo   -0.00000    0.20459    0.02377
 32 Mo    0.00000   -0.15965    0.19161
 33 O     2.63630   -0.04097   -0.20600
 34 O    -2.63630   -0.04097   -0.20600
 35 O    -0.00000    0.07942    2.22859
 36 O    -0.00000    0.13659   -0.06435
 37 Mo   -0.00000    0.10298   -0.00861
 38 Mo    0.00000   -0.02135    0.07148
 39 O     0.01957   -0.00453    0.00006
 40 O    -0.01957   -0.00453    0.00006
 41 O    -0.00000    0.03276   -0.26503
 42 O    -0.00000    0.03602   -0.07688
 43 Mo   -0.00000    0.17048   -0.47774
 44 Mo    0.00000   -0.05581   -2.37710
 45 O    -0.15318    0.24651    0.49887
 46 O     0.15318    0.24651    0.49887
 47 O     0.00000   -0.06728    0.19977
 48 O     0.00000   -0.00377    0.81434
 49 Mo    0.00000   -0.02246   -3.07487
 50 Mo    0.00000    0.00047    2.32811
 51 O     2.46307    0.00170   -0.42411
 52 O    -2.46307    0.00170   -0.42411
 53 O     0.00000   -0.02222    2.20714
 54 O    -0.00000    0.00796   -3.00182
 55 Mo    0.00000   -0.00326    0.20818
 56 Mo   -0.00000    0.07815   -1.05873
 57 O     2.55623   -0.04125   -0.23514
 58 O    -2.55623   -0.04125   -0.23514
 59 O     0.00000   -0.14787    2.22894
 60 O     0.00000   -0.06741    0.00768
 61 Mo    0.00000   -0.03353    0.06767
 62 Mo    0.00000   -0.00634   -0.02081
 63 O     0.00113    0.01718   -0.00741
 64 O    -0.00113    0.01718   -0.00741
 65 O     0.00000    0.00793   -0.15253
 66 O    -0.00000    0.02802    0.01400
 67 Mo    0.00000   -0.15460   -0.49308
 68 Mo    0.00000   -0.27247    0.66791
 69 O    -0.07043   -0.32516    0.57102
 70 O     0.07043   -0.32516    0.57102
 71 O    -0.00000    0.21742    0.19200
 72 N     0.00000   -0.13014   -0.19570
 73 O     0.00000   -0.39409    0.13721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.474342   24.884856    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.905194   26.003402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:59  -3.24   +inf  -625.011466    3      1      
iter:   2  02:32:47  -2.72  -2.65  -627.559883    3      1      
iter:   3  02:35:36  -3.11  -1.91  -624.954289    3      1      
iter:   4  02:38:24  -3.77  -3.10  -624.987679    3      1      
iter:   5  02:41:12  -4.20  -2.90  -624.955755    3      1      
iter:   6  02:44:00  -4.32  -3.52  -624.951160    2      1      
iter:   7  02:46:49  -4.79  -3.80  -624.952545    2      1      
iter:   8  02:49:37  -5.14  -4.11  -624.953509    2      1      
iter:   9  02:52:26  -5.31  -3.89  -624.951986    2      1      
iter:  10  02:55:15  -5.55  -4.22  -624.952479    2      1      
iter:  11  02:58:03  -5.89  -4.19  -624.952429    3      1      
iter:  12  03:00:51  -6.03  -4.13  -624.952119    2      1      
iter:  13  03:03:40  -6.16  -4.44  -624.951992    2      1      
iter:  14  03:06:28  -6.43  -4.42  -624.952171    2      1      
iter:  15  03:09:17  -6.75  -4.72  -624.951994    2      1      
iter:  16  03:12:05  -7.08  -4.45  -624.952216    2      1      
iter:  17  03:14:53  -7.33  -4.71  -624.952110    2      1      
iter:  18  03:17:41  -7.66  -4.62  -624.952249    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247801, -28.272193, -0.479348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.804912
Potential:     -408.607962
External:        +0.000000
XC:            -430.000835
Entropy (-ST):   -1.391058
Local:          +12.547166
--------------------------
Free energy:   -625.647778
Extrapolated:  -624.952249

Fermi level: -5.31853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23549    0.06746
  0   316     -5.19135    0.04866
  0   317     -5.18357    0.04577
  0   318     -5.13721    0.03117

  1   315     -5.45880    0.35672
  1   316     -5.44940    0.34991
  1   317     -5.41996    0.32617
  1   318     -5.34115    0.24726



Forces in eV/Ang:
  0 O     0.00000   -0.00908    0.75839
  1 Mo   -0.00000    0.06133   -3.08233
  2 Mo    0.00000    0.00019    2.35693
  3 O     2.46968    0.00194   -0.41960
  4 O    -2.46968    0.00194   -0.41960
  5 O     0.00000   -0.02497    2.49054
  6 O    -0.00000    0.00409   -3.05815
  7 Mo    0.00000   -0.19322   -0.00602
  8 Mo   -0.00000    0.13877    0.29939
  9 O     2.61651    0.07226   -0.21762
 10 O    -2.61651    0.07226   -0.21762
 11 O     0.00000   -0.00927    2.20547
 12 O     0.00000   -0.03047   -0.05031
 13 Mo   -0.00000    0.04316   -0.03093
 14 Mo    0.00000   -0.00420   -0.04666
 15 O     0.01596    0.02028   -0.00693
 16 O    -0.01596    0.02028   -0.00693
 17 O     0.00000   -0.18295    0.66632
 18 O     0.00000   -0.00704    0.04927
 19 Mo    0.00000   -0.06515    0.02084
 20 Mo   -0.00000    0.75010   -1.19040
 21 O     0.02388    0.13699    0.32864
 22 O    -0.02388    0.13699    0.32864
 23 O     0.00000   -0.24350    0.12574
 24 O    -0.00000    0.00644    0.78154
 25 Mo    0.00000   -0.01060   -3.07972
 26 Mo    0.00000   -0.00088    2.35028
 27 O     2.47419   -0.00382   -0.41833
 28 O    -2.47419   -0.00382   -0.41833
 29 O     0.00000   -0.00234    2.41879
 30 O     0.00000   -0.01226   -3.02625
 31 Mo   -0.00000    0.20476    0.02388
 32 Mo    0.00000   -0.15971    0.19150
 33 O     2.63640   -0.04094   -0.20620
 34 O    -2.63640   -0.04094   -0.20620
 35 O    -0.00000    0.07945    2.22828
 36 O    -0.00000    0.13651   -0.06454
 37 Mo   -0.00000    0.10178   -0.00647
 38 Mo    0.00000   -0.02145    0.07236
 39 O     0.01955   -0.00445   -0.00006
 40 O    -0.01955   -0.00445   -0.00006
 41 O    -0.00000    0.03336   -0.26095
 42 O    -0.00000    0.03598   -0.07785
 43 Mo   -0.00000    0.17221   -0.47619
 44 Mo    0.00000   -0.04580   -2.36968
 45 O    -0.15262    0.25147    0.50714
 46 O     0.15262    0.25147    0.50714
 47 O     0.00000   -0.06700    0.19835
 48 O     0.00000   -0.00378    0.81350
 49 Mo    0.00000   -0.02241   -3.07555
 50 Mo    0.00000    0.00046    2.32796
 51 O     2.46332    0.00170   -0.42394
 52 O    -2.46332    0.00170   -0.42394
 53 O     0.00000   -0.02221    2.20767
 54 O    -0.00000    0.00801   -3.00153
 55 Mo    0.00000   -0.00334    0.20823
 56 Mo   -0.00000    0.07828   -1.05912
 57 O     2.55641   -0.04122   -0.23540
 58 O    -2.55641   -0.04122   -0.23540
 59 O     0.00000   -0.14787    2.22849
 60 O     0.00000   -0.06737    0.00789
 61 Mo    0.00000   -0.03229    0.06826
 62 Mo    0.00000   -0.00630   -0.01955
 63 O     0.00095    0.01733   -0.00731
 64 O    -0.00095    0.01733   -0.00731
 65 O     0.00000    0.00624   -0.15086
 66 O    -0.00000    0.02735    0.01315
 67 Mo    0.00000   -0.15346   -0.48978
 68 Mo    0.00000   -0.27402    0.65701
 69 O    -0.06989   -0.32578    0.57266
 70 O     0.06989   -0.32578    0.57266
 71 O    -0.00000    0.21591    0.18991
 72 N     0.00000   -0.04131    0.14021
 73 O     0.00000   -0.37986    0.20747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.479179   24.889088    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.908117   26.008875    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:30:38  -3.59   +inf  -625.064497    3      1      
iter:   2  03:33:26  -2.73  -2.63  -627.842355    3      1      
iter:   3  03:36:14  -2.97  -1.86  -625.052752    4      1      
iter:   4  03:39:02  -3.63  -2.62  -624.958467    3      1      
iter:   5  03:41:50  -4.27  -3.42  -624.956154    3      1      
iter:   6  03:44:38  -4.34  -3.48  -624.957271    2      1      
iter:   7  03:47:26  -4.78  -3.52  -624.953370    3      1      
iter:   8  03:50:14  -4.93  -3.94  -624.951363    3      1      
iter:   9  03:53:02  -5.34  -4.00  -624.952390    2      1      
iter:  10  03:55:50  -5.51  -4.27  -624.952252    2      1      
iter:  11  03:58:38  -5.91  -4.28  -624.951747    2      1      
iter:  12  04:01:26  -6.12  -4.34  -624.951831    2      1      
iter:  13  04:04:14  -6.29  -4.55  -624.952501    2      1      
iter:  14  04:07:03  -6.60  -4.24  -624.951677    2      1      
iter:  15  04:09:51  -6.77  -4.47  -624.951779    2      1      
iter:  16  04:12:39  -6.88  -4.62  -624.951969    2      1      
iter:  17  04:15:27  -7.11  -4.89  -624.952093    2      1      
iter:  18  04:18:16  -7.50  -4.81  -624.951955    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247743, -28.272303, -0.477589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.256897
Potential:     -408.167511
External:        +0.000000
XC:            -429.900904
Entropy (-ST):   -1.391241
Local:          +12.555184
--------------------------
Free energy:   -625.647576
Extrapolated:  -624.951955

Fermi level: -5.31671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23368    0.06746
  0   316     -5.18939    0.04860
  0   317     -5.18177    0.04577
  0   318     -5.13540    0.03117

  1   315     -5.45679    0.35658
  1   316     -5.44776    0.35004
  1   317     -5.41802    0.32605
  1   318     -5.33921    0.24712



Forces in eV/Ang:
  0 O     0.00000   -0.00909    0.75862
  1 Mo   -0.00000    0.06128   -3.08172
  2 Mo    0.00000    0.00021    2.35725
  3 O     2.46994    0.00195   -0.41956
  4 O    -2.46994    0.00195   -0.41956
  5 O     0.00000   -0.02499    2.49080
  6 O    -0.00000    0.00416   -3.05802
  7 Mo    0.00000   -0.19328   -0.00533
  8 Mo   -0.00000    0.13879    0.30007
  9 O     2.61652    0.07228   -0.21731
 10 O    -2.61652    0.07228   -0.21731
 11 O     0.00000   -0.00924    2.20648
 12 O     0.00000   -0.02997   -0.05020
 13 Mo   -0.00000    0.04316   -0.02980
 14 Mo    0.00000   -0.00404   -0.04607
 15 O     0.01586    0.02029   -0.00640
 16 O    -0.01586    0.02029   -0.00640
 17 O     0.00000   -0.18370    0.67262
 18 O     0.00000   -0.00730    0.04916
 19 Mo    0.00000   -0.06370    0.01955
 20 Mo   -0.00000    0.78120   -0.99798
 21 O     0.01913    0.14297    0.32898
 22 O    -0.01913    0.14297    0.32898
 23 O     0.00000   -0.24321    0.12765
 24 O    -0.00000    0.00644    0.78171
 25 Mo    0.00000   -0.01055   -3.07908
 26 Mo    0.00000   -0.00090    2.35064
 27 O     2.47443   -0.00383   -0.41828
 28 O    -2.47443   -0.00383   -0.41828
 29 O     0.00000   -0.00227    2.41912
 30 O     0.00000   -0.01230   -3.02615
 31 Mo   -0.00000    0.20467    0.02454
 32 Mo    0.00000   -0.15967    0.19209
 33 O     2.63648   -0.04098   -0.20586
 34 O    -2.63648   -0.04098   -0.20586
 35 O    -0.00000    0.07949    2.22923
 36 O    -0.00000    0.13617   -0.06361
 37 Mo   -0.00000    0.10222   -0.00634
 38 Mo    0.00000   -0.02130    0.07233
 39 O     0.01936   -0.00449    0.00029
 40 O    -0.01936   -0.00449    0.00029
 41 O    -0.00000    0.03262   -0.26356
 42 O    -0.00000    0.03648   -0.07623
 43 Mo   -0.00000    0.17169   -0.47691
 44 Mo    0.00000   -0.05130   -2.37939
 45 O    -0.15370    0.24784    0.49917
 46 O     0.15370    0.24784    0.49917
 47 O     0.00000   -0.06677    0.19828
 48 O     0.00000   -0.00377    0.81364
 49 Mo    0.00000   -0.02239   -3.07490
 50 Mo    0.00000    0.00047    2.32831
 51 O     2.46357    0.00169   -0.42392
 52 O    -2.46357    0.00169   -0.42392
 53 O     0.00000   -0.02222    2.20795
 54 O    -0.00000    0.00796   -3.00143
 55 Mo    0.00000   -0.00325    0.20895
 56 Mo   -0.00000    0.07821   -1.05844
 57 O     2.55642   -0.04120   -0.23504
 58 O    -2.55642   -0.04120   -0.23504
 59 O     0.00000   -0.14791    2.22944
 60 O     0.00000   -0.06724    0.00858
 61 Mo    0.00000   -0.03338    0.06906
 62 Mo    0.00000   -0.00652   -0.01989
 63 O     0.00107    0.01730   -0.00691
 64 O    -0.00107    0.01730   -0.00691
 65 O     0.00000    0.00721   -0.15085
 66 O    -0.00000    0.02732    0.01438
 67 Mo    0.00000   -0.15529   -0.49154
 68 Mo    0.00000   -0.27699    0.66518
 69 O    -0.07021   -0.32608    0.57122
 70 O     0.07021   -0.32608    0.57122
 71 O    -0.00000    0.21643    0.18977
 72 N     0.00000   -0.10990    0.02976
 73 O     0.00000   -0.40245    0.13409

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.483574   24.892065    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.908468   26.013576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:33:01  -3.82   +inf  -624.977446    3      1      
iter:   2  04:35:49  -3.45  -3.01  -625.478825    3      1      
iter:   3  04:38:37  -3.75  -2.21  -624.960190    3      1      
iter:   4  04:41:25  -4.41  -3.23  -624.951449    3      1      
iter:   5  04:44:12  -4.67  -3.71  -624.951725    3      1      
iter:   6  04:47:00  -4.93  -4.09  -624.953009    2      1      
iter:   7  04:49:49  -5.52  -3.90  -624.951337    2      1      
iter:   8  04:52:38  -5.78  -4.22  -624.951379    1      1      
iter:   9  04:55:26  -6.05  -4.35  -624.951482    2      1      
iter:  10  04:58:14  -6.06  -4.38  -624.951849    2      1      
iter:  11  05:01:02  -6.46  -4.40  -624.951537    2      1      
iter:  12  05:03:50  -6.70  -4.76  -624.951894    2      1      
iter:  13  05:06:38  -6.75  -4.47  -624.951636    2      1      
iter:  14  05:09:27  -7.21  -5.03  -624.951574    2      1      
iter:  15  05:12:15  -7.56  -5.15  -624.951647    2      1      

Converged after 15 iterations.

Dipole moment: (-59.247659, -28.272910, -0.475584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +200.949789
Potential:     -407.923982
External:        +0.000000
XC:            -429.837868
Entropy (-ST):   -1.391313
Local:          +12.556070
--------------------------
Free energy:   -625.647304
Extrapolated:  -624.951647

Fermi level: -5.31496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23211    0.06755
  0   316     -5.18744    0.04852
  0   317     -5.18005    0.04578
  0   318     -5.13365    0.03117

  1   315     -5.45499    0.35654
  1   316     -5.44607    0.35008
  1   317     -5.41618    0.32598
  1   318     -5.33728    0.24692



Forces in eV/Ang:
  0 O     0.00000   -0.00910    0.75868
  1 Mo   -0.00000    0.06129   -3.08195
  2 Mo    0.00000    0.00022    2.35654
  3 O     2.46941    0.00194   -0.41967
  4 O    -2.46941    0.00194   -0.41967
  5 O     0.00000   -0.02501    2.49054
  6 O    -0.00000    0.00418   -3.05833
  7 Mo    0.00000   -0.19333   -0.00560
  8 Mo   -0.00000    0.13882    0.29999
  9 O     2.61635    0.07233   -0.21740
 10 O    -2.61635    0.07233   -0.21740
 11 O     0.00000   -0.00922    2.20626
 12 O     0.00000   -0.02989   -0.05118
 13 Mo   -0.00000    0.04291   -0.03013
 14 Mo    0.00000   -0.00403   -0.04622
 15 O     0.01634    0.02041   -0.00612
 16 O    -0.01634    0.02041   -0.00612
 17 O     0.00000   -0.18443    0.67510
 18 O     0.00000   -0.00775    0.04846
 19 Mo    0.00000   -0.06279    0.01927
 20 Mo   -0.00000    0.81595   -0.87939
 21 O     0.01433    0.14719    0.33127
 22 O    -0.01433    0.14719    0.33127
 23 O     0.00000   -0.24336    0.12852
 24 O    -0.00000    0.00644    0.78178
 25 Mo    0.00000   -0.01052   -3.07934
 26 Mo    0.00000   -0.00090    2.34995
 27 O     2.47390   -0.00382   -0.41839
 28 O    -2.47390   -0.00382   -0.41839
 29 O     0.00000   -0.00228    2.41895
 30 O     0.00000   -0.01225   -3.02644
 31 Mo   -0.00000    0.20463    0.02426
 32 Mo    0.00000   -0.15964    0.19189
 33 O     2.63637   -0.04099   -0.20593
 34 O    -2.63637   -0.04099   -0.20593
 35 O    -0.00000    0.07951    2.22905
 36 O    -0.00000    0.13638   -0.06395
 37 Mo   -0.00000    0.10275   -0.00742
 38 Mo    0.00000   -0.02126    0.07204
 39 O     0.01955   -0.00447    0.00046
 40 O    -0.01955   -0.00447    0.00046
 41 O    -0.00000    0.03319   -0.26405
 42 O    -0.00000    0.03668   -0.07630
 43 Mo   -0.00000    0.16996   -0.47718
 44 Mo    0.00000   -0.05582   -2.37803
 45 O    -0.15213    0.24677    0.49394
 46 O     0.15213    0.24677    0.49394
 47 O     0.00000   -0.06665    0.19904
 48 O     0.00000   -0.00377    0.81374
 49 Mo    0.00000   -0.02243   -3.07510
 50 Mo    0.00000    0.00047    2.32764
 51 O     2.46303    0.00169   -0.42404
 52 O    -2.46303    0.00169   -0.42404
 53 O     0.00000   -0.02221    2.20774
 54 O    -0.00000    0.00793   -3.00176
 55 Mo    0.00000   -0.00318    0.20872
 56 Mo   -0.00000    0.07815   -1.05846
 57 O     2.55626   -0.04122   -0.23512
 58 O    -2.55626   -0.04122   -0.23512
 59 O     0.00000   -0.14793    2.22928
 60 O     0.00000   -0.06724    0.00814
 61 Mo    0.00000   -0.03399    0.06889
 62 Mo    0.00000   -0.00664   -0.02069
 63 O     0.00130    0.01715   -0.00670
 64 O    -0.00130    0.01715   -0.00670
 65 O    -0.00000    0.00846   -0.15199
 66 O    -0.00000    0.02746    0.01481
 67 Mo    0.00000   -0.15537   -0.49258
 68 Mo    0.00000   -0.28041    0.67159
 69 O    -0.07085   -0.32534    0.57038
 70 O     0.07085   -0.32534    0.57038
 71 O    -0.00000    0.21725    0.19049
 72 N     0.00000   -0.14772   -0.06954
 73 O     0.00000   -0.40235    0.07242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.483113   24.890926    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.906282   26.012644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:24:10  -4.53   +inf  -624.958754    3      1      
iter:   2  05:26:59  -3.36  -2.96  -625.708743    3      1      
iter:   3  05:29:47  -3.66  -2.18  -624.952608    3      1      
iter:   4  05:32:35  -4.43  -4.01  -624.952692    3      1      
iter:   5  05:35:23  -4.84  -4.04  -624.953437    2      1      
iter:   6  05:38:11  -5.05  -4.03  -624.952137    2      1      
iter:   7  05:40:59  -5.52  -4.34  -624.952911    2      1      
iter:   8  05:43:47  -5.81  -4.43  -624.952891    2      1      
iter:   9  05:46:35  -6.05  -4.44  -624.952632    2      1      
iter:  10  05:49:23  -6.36  -4.89  -624.952692    2      1      
iter:  11  05:52:11  -6.62  -4.76  -624.952584    2      1      
iter:  12  05:54:59  -6.86  -5.03  -624.952451    2      1      
iter:  13  05:57:47  -7.11  -4.88  -624.952523    2      1      
iter:  14  06:00:35  -7.41  -5.22  -624.952551    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247667, -28.273163, -0.475273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.120892
Potential:     -408.060052
External:        +0.000000
XC:            -429.869987
Entropy (-ST):   -1.391333
Local:          +12.552261
--------------------------
Free energy:   -625.648218
Extrapolated:  -624.952551

Fermi level: -5.31463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23174    0.06753
  0   316     -5.18725    0.04858
  0   317     -5.17974    0.04579
  0   318     -5.13334    0.03118

  1   315     -5.45464    0.35654
  1   316     -5.44564    0.35002
  1   317     -5.41591    0.32604
  1   318     -5.33707    0.24706



Forces in eV/Ang:
  0 O     0.00000   -0.00909    0.75850
  1 Mo   -0.00000    0.06132   -3.08168
  2 Mo    0.00000    0.00021    2.35678
  3 O     2.46964    0.00194   -0.41956
  4 O    -2.46964    0.00194   -0.41956
  5 O     0.00000   -0.02503    2.49051
  6 O    -0.00000    0.00416   -3.05790
  7 Mo    0.00000   -0.19331   -0.00592
  8 Mo   -0.00000    0.13883    0.29958
  9 O     2.61637    0.07231   -0.21760
 10 O    -2.61637    0.07231   -0.21760
 11 O     0.00000   -0.00924    2.20631
 12 O     0.00000   -0.03027   -0.05065
 13 Mo   -0.00000    0.04261   -0.03049
 14 Mo    0.00000   -0.00403   -0.04632
 15 O     0.01614    0.02044   -0.00660
 16 O    -0.01614    0.02044   -0.00660
 17 O     0.00000   -0.18419    0.67268
 18 O     0.00000   -0.00772    0.04840
 19 Mo    0.00000   -0.06304    0.01866
 20 Mo   -0.00000    0.81949   -0.93194
 21 O     0.01484    0.14598    0.33079
 22 O    -0.01484    0.14598    0.33079
 23 O     0.00000   -0.24304    0.12778
 24 O    -0.00000    0.00643    0.78161
 25 Mo    0.00000   -0.01052   -3.07902
 26 Mo    0.00000   -0.00089    2.35020
 27 O     2.47414   -0.00383   -0.41829
 28 O    -2.47414   -0.00383   -0.41829
 29 O     0.00000   -0.00227    2.41888
 30 O     0.00000   -0.01226   -3.02603
 31 Mo   -0.00000    0.20464    0.02384
 32 Mo    0.00000   -0.15963    0.19138
 33 O     2.63636   -0.04096   -0.20619
 34 O    -2.63636   -0.04096   -0.20619
 35 O    -0.00000    0.07946    2.22895
 36 O    -0.00000    0.13661   -0.06383
 37 Mo   -0.00000    0.10264   -0.00704
 38 Mo    0.00000   -0.02142    0.07225
 39 O     0.01947   -0.00450    0.00007
 40 O    -0.01947   -0.00450    0.00007
 41 O    -0.00000    0.03337   -0.26325
 42 O    -0.00000    0.03656   -0.07681
 43 Mo   -0.00000    0.16962   -0.47753
 44 Mo    0.00000   -0.05511   -2.37370
 45 O    -0.15086    0.24847    0.49518
 46 O     0.15086    0.24847    0.49518
 47 O     0.00000   -0.06637    0.19972
 48 O     0.00000   -0.00378    0.81355
 49 Mo    0.00000   -0.02246   -3.07482
 50 Mo    0.00000    0.00047    2.32789
 51 O     2.46326    0.00169   -0.42392
 52 O    -2.46326    0.00169   -0.42392
 53 O     0.00000   -0.02223    2.20762
 54 O    -0.00000    0.00797   -3.00136
 55 Mo    0.00000   -0.00321    0.20827
 56 Mo   -0.00000    0.07819   -1.05894
 57 O     2.55628   -0.04123   -0.23534
 58 O    -2.55628   -0.04123   -0.23534
 59 O     0.00000   -0.14784    2.22934
 60 O     0.00000   -0.06729    0.00821
 61 Mo    0.00000   -0.03355    0.06857
 62 Mo    0.00000   -0.00643   -0.02046
 63 O     0.00112    0.01716   -0.00712
 64 O    -0.00112    0.01716   -0.00712
 65 O    -0.00000    0.00895   -0.15208
 66 O    -0.00000    0.02750    0.01464
 67 Mo    0.00000   -0.15486   -0.49237
 68 Mo    0.00000   -0.28159    0.66887
 69 O    -0.07093   -0.32498    0.57126
 70 O     0.07093   -0.32498    0.57126
 71 O    -0.00000    0.21695    0.19062
 72 N     0.00000   -0.14093   -0.05706
 73 O     0.00000   -0.38186    0.10019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   17.584374    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801   -0.107586   19.008334    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388734   19.024236    ( 0.0000,  0.0000,  0.0000)
  15 O      1.473615   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  16 O      5.503988   -0.053883   19.013071    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.381136   20.302793    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.432218   20.965562    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.231368   22.579216    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.251691   23.129066    ( 0.0000,  0.0000,  0.0000)
  21 O      5.006777   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  22 O      1.970826   -0.015937   22.497974    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.441222   24.070536    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.143342   17.566747    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.835185   19.141360    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.218469   19.155631    ( 0.0000,  0.0000,  0.0000)
  39 O      1.483868    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  40 O      5.493735    2.771074   19.016700    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.160535   20.435060    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.148005   21.094538    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.653623   22.568244    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.250262   23.142255    ( 0.0000,  0.0000,  0.0000)
  45 O      4.869578    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  46 O      2.108025    2.791108   22.737579    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.194095   23.876642    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.914573   17.485211    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.644860   19.025623    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.855194   19.143176    ( 0.0000,  0.0000,  0.0000)
  63 O      1.528715    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  64 O      5.448888    5.539241   19.052131    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.928475   20.602264    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.858799   21.137055    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.638151   22.812268    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.949063   22.451372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.970186    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  70 O      2.007417    5.540585   22.620113    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.994587   23.968572    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.482100   24.888822    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    1.904094   26.010498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:15:21  -4.32   +inf  -624.954321    3      1      
iter:   2  06:18:09  -3.76  -3.15  -625.261713    3      1      
iter:   3  06:20:58  -4.05  -2.39  -624.951917    3      1      
iter:   4  06:23:46  -4.69  -3.48  -624.956825    3      1      
iter:   5  06:26:34  -5.03  -3.54  -624.952993    3      1      
iter:   6  06:29:22  -5.38  -4.38  -624.953387    2      1      
iter:   7  06:32:10  -5.85  -4.69  -624.953725    2      1      
iter:   8  06:34:57  -6.08  -4.39  -624.953362    2      1      
iter:   9  06:37:46  -6.38  -4.78  -624.953347    2      1      
iter:  10  06:40:34  -6.60  -4.90  -624.953610    2      1      
iter:  11  06:43:22  -6.99  -4.59  -624.953406    2      1      
iter:  12  06:46:10  -7.13  -4.89  -624.953330    2      1      
iter:  13  06:48:58  -7.39  -5.02  -624.953421    2      1      
iter:  14  06:51:47  -7.51  -5.09  -624.953388    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247678, -28.272979, -0.475549) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744989.308413)

Kinetic:       +201.371572
Potential:     -408.260897
External:        +0.000000
XC:            -429.918772
Entropy (-ST):   -1.391159
Local:          +12.550289
--------------------------
Free energy:   -625.648968
Extrapolated:  -624.953388

Fermi level: -5.31488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23202    0.06754
  0   316     -5.18745    0.04856
  0   317     -5.17997    0.04578
  0   318     -5.13358    0.03117

  1   315     -5.45497    0.35659
  1   316     -5.44593    0.35004
  1   317     -5.41616    0.32603
  1   318     -5.33729    0.24702



Forces in eV/Ang:
  0 O     0.00000   -0.00909    0.75867
  1 Mo   -0.00000    0.06129   -3.08171
  2 Mo    0.00000    0.00021    2.35672
  3 O     2.46957    0.00194   -0.41965
  4 O    -2.46957    0.00194   -0.41965
  5 O     0.00000   -0.02500    2.49048
  6 O    -0.00000    0.00416   -3.05807
  7 Mo    0.00000   -0.19330   -0.00605
  8 Mo   -0.00000    0.13880    0.29964
  9 O     2.61636    0.07230   -0.21749
 10 O    -2.61636    0.07230   -0.21749
 11 O     0.00000   -0.00926    2.20615
 12 O     0.00000   -0.03020   -0.05076
 13 Mo   -0.00000    0.04258   -0.03062
 14 Mo    0.00000   -0.00401   -0.04650
 15 O     0.01622    0.02038   -0.00660
 16 O    -0.01622    0.02038   -0.00660
 17 O     0.00000   -0.18394    0.67079
 18 O     0.00000   -0.00766    0.04885
 19 Mo    0.00000   -0.06352    0.01867
 20 Mo   -0.00000    0.81092   -1.00921
 21 O     0.01602    0.14423    0.33006
 22 O    -0.01602    0.14423    0.33006
 23 O     0.00000   -0.24286    0.12748
 24 O    -0.00000    0.00643    0.78178
 25 Mo    0.00000   -0.01052   -3.07908
 26 Mo    0.00000   -0.00090    2.35012
 27 O     2.47406   -0.00382   -0.41837
 28 O    -2.47406   -0.00382   -0.41837
 29 O     0.00000   -0.00230    2.41884
 30 O     0.00000   -0.01224   -3.02620
 31 Mo   -0.00000    0.20465    0.02371
 32 Mo    0.00000   -0.15964    0.19149
 33 O     2.63633   -0.04095   -0.20608
 34 O    -2.63633   -0.04095   -0.20608
 35 O    -0.00000    0.07947    2.22887
 36 O    -0.00000    0.13655   -0.06396
 37 Mo   -0.00000    0.10227   -0.00666
 38 Mo    0.00000   -0.02145    0.07217
 39 O     0.01957   -0.00447    0.00007
 40 O    -0.01957   -0.00447    0.00007
 41 O    -0.00000    0.03337   -0.26342
 42 O    -0.00000    0.03650   -0.07687
 43 Mo   -0.00000    0.17021   -0.47739
 44 Mo    0.00000   -0.05448   -2.37435
 45 O    -0.15036    0.25022    0.49643
 46 O     0.15036    0.25022    0.49643
 47 O     0.00000   -0.06638    0.19970
 48 O     0.00000   -0.00378    0.81373
 49 Mo    0.00000   -0.02242   -3.07485
 50 Mo    0.00000    0.00047    2.32781
 51 O     2.46320    0.00169   -0.42400
 52 O    -2.46320    0.00169   -0.42400
 53 O     0.00000   -0.02222    2.20765
 54 O    -0.00000    0.00796   -3.00152
 55 Mo    0.00000   -0.00323    0.20815
 56 Mo   -0.00000    0.07821   -1.05881
 57 O     2.55627   -0.04123   -0.23524
 58 O    -2.55627   -0.04123   -0.23524
 59 O     0.00000   -0.14786    2.22916
 60 O     0.00000   -0.06729    0.00831
 61 Mo    0.00000   -0.03336    0.06838
 62 Mo    0.00000   -0.00644   -0.02052
 63 O     0.00120    0.01719   -0.00714
 64 O    -0.00120    0.01719   -0.00714
 65 O    -0.00000    0.00911   -0.15166
 66 O    -0.00000    0.02748    0.01448
 67 Mo    0.00000   -0.15482   -0.49222
 68 Mo    0.00000   -0.28201    0.66624
 69 O    -0.07061   -0.32506    0.57173
 70 O     0.07061   -0.32506    0.57173
 71 O    -0.00000    0.21677    0.19041
 72 N     0.00000   -0.14411   -0.00714
 73 O     0.00000   -0.35686    0.15080

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.446    25.670   0.0% |
 Symmetrize density:                         2.776     2.776   0.0% |
Forces:                                   1418.665  1418.665   1.0% |
Hamiltonian:                                69.173     0.006   0.0% |
 Atomic:                                    14.681     0.062   0.0% |
  XC Correction:                            14.619    14.619   0.0% |
 Calculate atomic Hamiltonians:              2.063     2.063   0.0% |
 Communicate:                                2.099     2.099   0.0% |
 Hartree integrate/restrict:                 0.825     0.825   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   18.335     0.736   0.0% |
  Communicate bwd 0:                         1.080     1.080   0.0% |
  Communicate bwd 1:                         2.626     2.626   0.0% |
  Communicate fwd 0:                         0.511     0.511   0.0% |
  Communicate fwd 1:                         2.853     2.853   0.0% |
  fft:                                       6.027     6.027   0.0% |
  fft2:                                      4.503     4.503   0.0% |
 XC 3D grid:                                31.066    31.066   0.0% |
 vbar:                                       0.097     0.097   0.0% |
LCAO initialization:                        33.945     0.665   0.0% |
 LCAO eigensolver:                          11.673     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                11.226    11.226   0.0% |
  Orbital Layouts:                           0.395     0.395   0.0% |
  Potential matrix:                          0.019     0.019   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              19.367    19.367   0.0% |
 Set positions (LCAO WFS):                   2.239     1.449   0.0% |
  Basic WFS set positions:                   0.010     0.010   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.482     0.482   0.0% |
  mktci:                                     0.295     0.295   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                               129493.457   167.393   0.1% |
 Davidson:                               126730.001 22843.594  16.1% |-----|
  Apply hamiltonian:                     19219.191 19219.191  13.5% |----|
  Subspace diag:                         19481.924     0.147   0.0% |
   calc_h_matrix:                         8217.969  5311.116   3.7% ||
    Apply hamiltonian:                    2906.853  2906.853   2.0% ||
   diagonalize:                            209.797   209.797   0.1% |
   rotate_psi:                           11054.010 11054.010   7.8% |--|
  calc. matrices:                        42334.797 36953.935  26.0% |---------|
   Apply hamiltonian:                     5380.862  5380.862   3.8% |-|
  diagonalize:                            1195.233  1195.233   0.8% |
  rotate_psi:                            21655.262 21655.262  15.2% |-----|
 Density:                                  391.268     0.034   0.0% |
  Atomic density matrices:                  12.536    12.536   0.0% |
  Mix:                                      32.570    32.570   0.0% |
  Multipole moments:                         1.361     1.361   0.0% |
  Pseudo density:                          344.767   282.282   0.2% |
   Symmetrize density:                      62.485    62.485   0.0% |
 Hamiltonian:                             1644.411     0.150   0.0% |
  Atomic:                                  347.404     1.460   0.0% |
   XC Correction:                          345.944   345.944   0.2% |
  Calculate atomic Hamiltonians:            48.986    48.986   0.0% |
  Communicate:                              50.451    50.451   0.0% |
  Hartree integrate/restrict:               20.136    20.136   0.0% |
  Poisson:                                 435.541    16.944   0.0% |
   Communicate bwd 0:                       25.787    25.787   0.0% |
   Communicate bwd 1:                       62.641    62.641   0.0% |
   Communicate fwd 0:                       11.978    11.978   0.0% |
   Communicate fwd 1:                       67.795    67.795   0.0% |
   fft:                                    143.542   143.542   0.1% |
   fft2:                                   106.854   106.854   0.1% |
  XC 3D grid:                              739.836   739.836   0.5% |
  vbar:                                      1.908     1.908   0.0% |
 Orthonormalize:                           560.383     0.010   0.0% |
  calc_s_matrix:                            82.964    82.964   0.1% |
  inverse-cholesky:                        250.436   250.436   0.2% |
  projections:                               0.006     0.006   0.0% |
  rotate_psi_s:                            226.968   226.968   0.2% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                   11070.050 11070.050   7.8% |--|
-------------------------------------------------------------------
Total:                                             142113.768 100.0%

Date: Fri Nov 12 06:52:34 2021
