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

User:   hao@node498.cluster
Date:   Wed Nov 10 15:24:00 2021
Arch:   x86_64
Pid:    17053
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: 148.75 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       O Mo             
           Mo   ON Mo  O           
        O   O                      
         Mo   O  Mo OO             
       Mo O                        
            Oo O   OOo  O          
        O Mo                       
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   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    1.230731   24.616706    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.313519   25.421359    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:27:59  +0.94   +inf  -757.030994    2      1      
iter:   2  15:31:01  +0.14  -0.93  -714.432743    36     1      
iter:   3  15:34:03  +0.54  -0.99  -927.905597    36     1      
iter:   4  15:37:05  +0.04  -0.84  -629.054204    30     1      
iter:   5  15:40:07  -0.13  -1.30  -625.159969    35     1      
iter:   6  15:43:08  -0.68  -1.38  -624.894602    36     1      
iter:   7  15:46:11  -1.15  -1.39  -623.234625    4      1      
iter:   8  15:49:12  -1.09  -1.43  -629.189191    3      1      
iter:   9  15:52:14  -1.17  -1.39  -635.632088    37     1      
iter:  10  15:55:16  -1.29  -1.37  -623.118511    36     1      
iter:  11  15:58:18  -1.25  -1.58  -622.342806    36     1      
iter:  12  16:01:20  -1.55  -1.73  -622.216685    4      1      
iter:  13  16:04:22  -1.72  -1.84  -622.385214    4      1      
iter:  14  16:07:23  -1.65  -1.96  -621.897736    3      1      
iter:  15  16:10:18  -2.12  -2.20  -621.809281    3      1      
iter:  16  16:13:06  -2.25  -2.23  -621.976485    3      1      
iter:  17  16:15:55  -2.24  -2.20  -622.125394    2      1      
iter:  18  16:18:43  -2.75  -2.21  -621.688944    3      1      
iter:  19  16:21:32  -3.10  -2.48  -621.675845    3      1      
iter:  20  16:24:20  -3.38  -2.56  -621.666505    3      1      
iter:  21  16:27:09  -3.23  -2.60  -621.712900    3      1      
iter:  22  16:29:57  -3.34  -2.62  -621.663869    3      1      
iter:  23  16:32:46  -3.64  -2.87  -621.661325    3      1      
iter:  24  16:35:34  -3.87  -3.04  -621.672855    3      1      
iter:  25  16:38:23  -4.13  -3.01  -621.677054    3      1      
iter:  26  16:41:11  -4.43  -3.01  -621.661547    3      1      
iter:  27  16:44:00  -4.57  -3.29  -621.664179    2      1      
iter:  28  16:46:48  -4.56  -3.39  -621.665345    3      1      
iter:  29  16:49:37  -4.79  -3.41  -621.662657    2      1      
iter:  30  16:52:25  -5.10  -3.51  -621.664246    3      1      
iter:  31  16:55:14  -5.08  -3.53  -621.666933    3      1      
iter:  32  16:58:03  -5.29  -3.39  -621.663966    3      1      
iter:  33  17:00:51  -5.31  -3.64  -621.663271    2      1      
iter:  34  17:03:40  -5.51  -3.84  -621.664772    2      1      
iter:  35  17:06:28  -5.82  -3.74  -621.663655    2      1      
iter:  36  17:09:16  -6.03  -4.01  -621.663170    2      1      
iter:  37  17:12:05  -6.07  -4.00  -621.664083    2      1      
iter:  38  17:14:53  -6.11  -3.99  -621.663629    2      1      
iter:  39  17:17:42  -6.03  -4.18  -621.663245    2      1      
iter:  40  17:20:30  -6.42  -4.13  -621.663374    2      1      
iter:  41  17:23:18  -6.75  -4.22  -621.663572    2      1      
iter:  42  17:26:07  -6.44  -4.37  -621.662937    2      1      
iter:  43  17:28:55  -6.40  -4.08  -621.663343    2      1      
iter:  44  17:31:44  -6.74  -4.44  -621.663334    2      1      
iter:  45  17:34:32  -7.32  -4.49  -621.663427    2      1      
iter:  46  17:37:21  -7.19  -4.67  -621.663363    2      1      
iter:  47  17:40:09  -7.29  -4.71  -621.663489    2      1      
iter:  48  17:42:58  -7.55  -4.98  -621.663464    2      1      

Converged after 48 iterations.

Dipole moment: (-59.250727, -28.316747, -0.632734) |e|*Ang

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

Kinetic:       +233.865531
Potential:     -432.782490
External:        +0.000000
XC:            -434.108190
Entropy (-ST):   -1.362485
Local:          +12.042928
--------------------------
Free energy:   -622.344707
Extrapolated:  -621.663464

Fermi level: -5.46598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.37763    0.06499
  0   316     -5.33854    0.04856
  0   317     -5.32993    0.04537
  0   318     -5.28846    0.03220

  1   315     -5.61749    0.36437
  1   316     -5.56765    0.32638
  1   317     -5.55993    0.31956
  1   318     -5.48740    0.24594



Forces in eV/Ang:
  0 O     0.00000   -0.00939    0.76308
  1 Mo   -0.00000    0.06388   -3.08473
  2 Mo    0.00000   -0.00054    2.36055
  3 O     2.46844    0.00240   -0.41920
  4 O    -2.46844    0.00240   -0.41920
  5 O     0.00000   -0.02550    2.49524
  6 O     0.00000   -0.00029   -3.06175
  7 Mo    0.00000   -0.19027   -0.00986
  8 Mo   -0.00000    0.13545    0.29376
  9 O     2.61728    0.07221   -0.21792
 10 O    -2.61728    0.07221   -0.21792
 11 O     0.00000   -0.01031    2.19672
 12 O     0.00000   -0.03567   -0.02660
 13 Mo   -0.00000    0.09677    0.01483
 14 Mo    0.00000   -0.01262   -0.02316
 15 O     0.01080    0.01699   -0.01171
 16 O    -0.01080    0.01699   -0.01171
 17 O     0.00000   -0.12247    0.27807
 18 O     0.00000   -0.01772    0.05872
 19 Mo   -0.00000    0.03856   -0.00592
 20 Mo    0.00000   -0.79078  -21.69377
 21 O    -0.12882   -0.00701    0.29291
 22 O     0.12882   -0.00701    0.29291
 23 O     0.00000   -0.30622    0.05298
 24 O    -0.00000    0.00719    0.78585
 25 Mo    0.00000   -0.00976   -3.08196
 26 Mo    0.00000    0.00001    2.35261
 27 O     2.47396   -0.00364   -0.41784
 28 O    -2.47396   -0.00364   -0.41784
 29 O     0.00000   -0.00129    2.41497
 30 O     0.00000   -0.01222   -3.03004
 31 Mo   -0.00000    0.21017    0.02579
 32 Mo    0.00000   -0.16698    0.19474
 33 O     2.63997   -0.03960   -0.20647
 34 O    -2.63997   -0.03960   -0.20647
 35 O    -0.00000    0.07991    2.22852
 36 O    -0.00000    0.11291   -0.08491
 37 Mo   -0.00000    0.00560    0.00606
 38 Mo    0.00000   -0.02331    0.11118
 39 O     0.02129    0.00321   -0.00422
 40 O    -0.02129    0.00321   -0.00422
 41 O    -0.00000    0.07289   -0.09654
 42 O    -0.00000    0.06809   -0.14417
 43 Mo   -0.00000    0.19848   -0.30670
 44 Mo    0.00000   -0.52401   -1.52733
 45 O    -0.15339    0.17953    0.44056
 46 O     0.15339    0.17953    0.44056
 47 O     0.00000   -0.16520    0.09627
 48 O     0.00000   -0.00327    0.81974
 49 Mo    0.00000   -0.02635   -3.07786
 50 Mo    0.00000    0.00037    2.33026
 51 O     2.46215    0.00115   -0.42307
 52 O    -2.46215    0.00115   -0.42307
 53 O     0.00000   -0.02148    2.20397
 54 O    -0.00000    0.00835   -3.00162
 55 Mo    0.00000   -0.00771    0.20563
 56 Mo   -0.00000    0.08333   -1.05572
 57 O     2.55277   -0.04234   -0.23613
 58 O    -2.55277   -0.04234   -0.23613
 59 O     0.00000   -0.14847    2.21787
 60 O     0.00000   -0.05504   -0.00291
 61 Mo    0.00000   -0.03103    0.09700
 62 Mo   -0.00000    0.01033    0.03461
 63 O     0.00115    0.01162   -0.00856
 64 O    -0.00115    0.01162   -0.00856
 65 O     0.00000   -0.07345   -0.12670
 66 O    -0.00000    0.04057   -0.05005
 67 Mo    0.00000   -0.06707   -0.49077
 68 Mo    0.00000   -0.09874    0.17592
 69 O    -0.11287   -0.38542    0.59639
 70 O     0.11287   -0.38542    0.59639
 71 O    -0.00000    0.18525    0.17249
 72 N    -0.00000    2.85160   20.41646
 73 O     0.00000   -0.91620    0.37147

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                        
            Oo O   OOo  O          
        O Mo                       
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   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    1.236306   24.656316    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.311329   25.422202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:55:36  -2.13   +inf  -622.607566    3      1      
iter:   2  17:58:25  -2.30  -2.47  -627.489089    35     1      
iter:   3  18:01:13  -2.70  -1.75  -622.554029    4      1      
iter:   4  18:04:01  -3.16  -2.48  -622.421963    3      1      
iter:   5  18:06:49  -3.65  -2.79  -622.413705    3      1      
iter:   6  18:09:37  -3.64  -2.80  -622.390818    3      1      
iter:   7  18:12:26  -4.11  -3.14  -622.392122    2      1      
iter:   8  18:15:14  -3.34  -2.97  -622.386742    2      1      
iter:   9  18:18:02  -3.82  -3.35  -622.381187    3      1      
iter:  10  18:20:50  -4.16  -3.44  -622.383761    2      1      
iter:  11  18:23:39  -4.38  -3.54  -622.381451    2      1      
iter:  12  18:26:27  -4.37  -3.78  -622.380421    3      1      
iter:  13  18:29:15  -4.78  -3.54  -622.381152    3      1      
iter:  14  18:32:03  -4.86  -3.61  -622.381395    3      1      
iter:  15  18:34:52  -5.31  -4.09  -622.380489    2      1      
iter:  16  18:37:40  -5.35  -3.91  -622.381930    2      1      
iter:  17  18:40:29  -5.66  -4.03  -622.381770    2      1      
iter:  18  18:43:17  -5.86  -4.12  -622.381238    2      1      
iter:  19  18:46:05  -5.86  -4.55  -622.381384    2      1      
iter:  20  18:48:54  -6.24  -4.60  -622.381183    2      1      
iter:  21  18:51:42  -6.70  -4.59  -622.380979    2      1      
iter:  22  18:54:30  -6.82  -4.44  -622.381449    2      1      
iter:  23  18:57:19  -7.30  -4.62  -622.381389    2      1      
iter:  24  19:00:07  -7.29  -4.74  -622.381196    2      1      
iter:  25  19:02:56  -7.39  -4.93  -622.381329    2      1      
iter:  26  19:05:45  -7.54  -4.95  -622.381296    2      1      

Converged after 26 iterations.

Dipole moment: (-59.250723, -28.317933, -0.620587) |e|*Ang

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

Kinetic:       +227.641489
Potential:     -428.069778
External:        +0.000000
XC:            -433.433410
Entropy (-ST):   -1.363902
Local:          +12.162353
--------------------------
Free energy:   -623.063247
Extrapolated:  -622.381296

Fermi level: -5.45428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.36455    0.06436
  0   316     -5.32670    0.04851
  0   317     -5.31737    0.04506
  0   318     -5.27580    0.03194

  1   315     -5.60497    0.36382
  1   316     -5.55588    0.32631
  1   317     -5.54959    0.32078
  1   318     -5.47580    0.24604



Forces in eV/Ang:
  0 O     0.00000   -0.00936    0.76295
  1 Mo   -0.00000    0.06419   -3.08509
  2 Mo    0.00000   -0.00053    2.35975
  3 O     2.46848    0.00242   -0.41970
  4 O    -2.46848    0.00242   -0.41970
  5 O     0.00000   -0.02544    2.49452
  6 O     0.00000   -0.00028   -3.06118
  7 Mo    0.00000   -0.19014   -0.00937
  8 Mo   -0.00000    0.13536    0.29536
  9 O     2.61717    0.07199   -0.21768
 10 O    -2.61717    0.07199   -0.21768
 11 O     0.00000   -0.01024    2.19670
 12 O     0.00000   -0.03615   -0.02755
 13 Mo   -0.00000    0.09740    0.01136
 14 Mo    0.00000   -0.01405   -0.02295
 15 O     0.01167    0.01647   -0.01142
 16 O    -0.01167    0.01647   -0.01142
 17 O     0.00000   -0.12829    0.31160
 18 O     0.00000   -0.01365    0.06167
 19 Mo   -0.00000    0.02560   -0.01906
 20 Mo    0.00000   -0.95389  -17.03583
 21 O    -0.11425    0.00565    0.31216
 22 O     0.11425    0.00565    0.31216
 23 O     0.00000   -0.30080    0.05098
 24 O    -0.00000    0.00730    0.78593
 25 Mo    0.00000   -0.01015   -3.08226
 26 Mo    0.00000    0.00003    2.35173
 27 O     2.47398   -0.00366   -0.41837
 28 O    -2.47398   -0.00366   -0.41837
 29 O     0.00000   -0.00130    2.41451
 30 O     0.00000   -0.01222   -3.02933
 31 Mo   -0.00000    0.21017    0.02630
 32 Mo    0.00000   -0.16664    0.19590
 33 O     2.63989   -0.03951   -0.20624
 34 O    -2.63989   -0.03951   -0.20624
 35 O    -0.00000    0.07987    2.22875
 36 O    -0.00000    0.11521   -0.08520
 37 Mo   -0.00000    0.01109   -0.00564
 38 Mo    0.00000   -0.02324    0.11255
 39 O     0.02242    0.00360   -0.00330
 40 O    -0.02242    0.00360   -0.00330
 41 O    -0.00000    0.06751   -0.10125
 42 O    -0.00000    0.06724   -0.14575
 43 Mo   -0.00000    0.20858   -0.31271
 44 Mo    0.00000   -0.49181   -1.55052
 45 O    -0.18526    0.14127    0.46650
 46 O     0.18526    0.14127    0.46650
 47 O     0.00000   -0.17015    0.09547
 48 O     0.00000   -0.00331    0.81980
 49 Mo    0.00000   -0.02633   -3.07862
 50 Mo    0.00000    0.00028    2.32925
 51 O     2.46224    0.00120   -0.42349
 52 O    -2.46224    0.00120   -0.42349
 53 O     0.00000   -0.02152    2.20362
 54 O    -0.00000    0.00834   -3.00098
 55 Mo    0.00000   -0.00782    0.20584
 56 Mo   -0.00000    0.08286   -1.05473
 57 O     2.55300   -0.04235   -0.23572
 58 O    -2.55300   -0.04235   -0.23572
 59 O     0.00000   -0.14850    2.21858
 60 O     0.00000   -0.05487   -0.00294
 61 Mo    0.00000   -0.03304    0.09746
 62 Mo   -0.00000    0.01061    0.03785
 63 O     0.00157    0.01220   -0.00788
 64 O    -0.00157    0.01220   -0.00788
 65 O     0.00000   -0.07529   -0.13192
 66 O    -0.00000    0.04245   -0.05402
 67 Mo    0.00000   -0.05463   -0.48711
 68 Mo    0.00000   -0.05265    0.18861
 69 O    -0.10717   -0.38174    0.60325
 70 O     0.10717   -0.38174    0.60325
 71 O    -0.00000    0.17590    0.17275
 72 N    -0.00000    2.58625   15.22620
 73 O     0.00000   -0.53097    0.83241

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                        
            Oo O   OOo  O          
        O Mo                       
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   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    1.243022   24.679127    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.310628   25.427136    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:17:31  -2.60   +inf  -622.801970    3      1      
iter:   2  19:20:20  -2.76  -2.70  -624.394735    4      1      
iter:   3  19:23:08  -3.11  -1.99  -622.794589    4      1      
iter:   4  19:25:56  -3.65  -2.67  -622.727472    3      1      
iter:   5  19:28:45  -4.13  -3.26  -622.725684    3      1      
iter:   6  19:31:33  -4.15  -3.15  -622.722594    3      1      
iter:   7  19:34:22  -4.43  -3.53  -622.722865    2      1      
iter:   8  19:37:10  -3.95  -3.64  -622.721119    2      1      
iter:   9  19:39:58  -4.38  -3.85  -622.723478    2      1      
iter:  10  19:42:47  -4.62  -3.55  -622.723682    3      1      
iter:  11  19:45:35  -4.93  -3.50  -622.720547    3      1      
iter:  12  19:48:23  -4.71  -3.21  -622.721599    3      1      
iter:  13  19:51:11  -5.01  -3.91  -622.719868    2      1      
iter:  14  19:54:00  -5.35  -3.93  -622.720898    2      1      
iter:  15  19:56:48  -5.40  -4.14  -622.720016    2      1      
iter:  16  19:59:36  -5.63  -4.21  -622.720739    2      1      
iter:  17  20:02:25  -5.81  -4.33  -622.720316    2      1      
iter:  18  20:05:13  -6.40  -4.47  -622.720522    2      1      
iter:  19  20:08:01  -6.86  -4.58  -622.720525    2      1      
iter:  20  20:10:49  -6.78  -4.77  -622.720362    2      1      
iter:  21  20:13:37  -7.02  -4.83  -622.720408    2      1      
iter:  22  20:16:25  -6.91  -4.99  -622.720395    2      1      
iter:  23  20:19:14  -6.93  -5.05  -622.720454    2      1      
iter:  24  20:22:02  -7.32  -5.17  -622.720429    2      1      
iter:  25  20:24:51  -7.74  -5.09  -622.720409    2      1      

Converged after 25 iterations.

Dipole moment: (-59.250846, -28.316859, -0.611558) |e|*Ang

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

Kinetic:       +224.561710
Potential:     -425.728111
External:        +0.000000
XC:            -433.095566
Entropy (-ST):   -1.365093
Local:          +12.224105
--------------------------
Free energy:   -623.402955
Extrapolated:  -622.720409

Fermi level: -5.44548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.35476    0.06390
  0   316     -5.31808    0.04857
  0   317     -5.30810    0.04489
  0   318     -5.26643    0.03178

  1   315     -5.59559    0.36344
  1   316     -5.54712    0.32634
  1   317     -5.54168    0.32156
  1   318     -5.46724    0.24630



Forces in eV/Ang:
  0 O     0.00000   -0.00934    0.76241
  1 Mo   -0.00000    0.06441   -3.08459
  2 Mo    0.00000   -0.00051    2.36010
  3 O     2.46893    0.00244   -0.41973
  4 O    -2.46893    0.00244   -0.41973
  5 O     0.00000   -0.02540    2.49430
  6 O     0.00000   -0.00025   -3.06075
  7 Mo    0.00000   -0.18994   -0.00908
  8 Mo   -0.00000    0.13534    0.29645
  9 O     2.61717    0.07185   -0.21772
 10 O    -2.61717    0.07185   -0.21772
 11 O     0.00000   -0.01019    2.19639
 12 O     0.00000   -0.03640   -0.02828
 13 Mo   -0.00000    0.09852    0.00915
 14 Mo    0.00000   -0.01467   -0.02408
 15 O     0.01173    0.01638   -0.01113
 16 O    -0.01173    0.01638   -0.01113
 17 O     0.00000   -0.13160    0.33321
 18 O     0.00000   -0.01084    0.06437
 19 Mo   -0.00000    0.01634   -0.02510
 20 Mo    0.00000   -1.05102  -14.81136
 21 O    -0.09875    0.01057    0.32501
 22 O     0.09875    0.01057    0.32501
 23 O     0.00000   -0.29830    0.05114
 24 O    -0.00000    0.00735    0.78554
 25 Mo    0.00000   -0.01040   -3.08170
 26 Mo    0.00000    0.00003    2.35204
 27 O     2.47441   -0.00368   -0.41841
 28 O    -2.47441   -0.00368   -0.41841
 29 O     0.00000   -0.00130    2.41449
 30 O     0.00000   -0.01225   -3.02879
 31 Mo   -0.00000    0.20999    0.02655
 32 Mo    0.00000   -0.16648    0.19662
 33 O     2.63982   -0.03947   -0.20627
 34 O    -2.63982   -0.03947   -0.20627
 35 O    -0.00000    0.07983    2.22824
 36 O    -0.00000    0.11663   -0.08525
 37 Mo   -0.00000    0.01477   -0.01294
 38 Mo    0.00000   -0.02353    0.11253
 39 O     0.02272    0.00353   -0.00268
 40 O    -0.02272    0.00353   -0.00268
 41 O    -0.00000    0.06363   -0.10300
 42 O    -0.00000    0.06614   -0.14534
 43 Mo   -0.00000    0.21614   -0.31986
 44 Mo    0.00000   -0.46319   -1.57299
 45 O    -0.20413    0.12095    0.48715
 46 O     0.20413    0.12095    0.48715
 47 O     0.00000   -0.17278    0.09626
 48 O     0.00000   -0.00332    0.81938
 49 Mo    0.00000   -0.02632   -3.07834
 50 Mo    0.00000    0.00024    2.32953
 51 O     2.46272    0.00123   -0.42347
 52 O    -2.46272    0.00123   -0.42347
 53 O     0.00000   -0.02154    2.20363
 54 O    -0.00000    0.00835   -3.00054
 55 Mo    0.00000   -0.00786    0.20581
 56 Mo   -0.00000    0.08263   -1.05411
 57 O     2.55321   -0.04231   -0.23560
 58 O    -2.55321   -0.04231   -0.23560
 59 O     0.00000   -0.14847    2.21856
 60 O     0.00000   -0.05487   -0.00334
 61 Mo    0.00000   -0.03477    0.09748
 62 Mo   -0.00000    0.01099    0.03920
 63 O     0.00137    0.01268   -0.00770
 64 O    -0.00137    0.01268   -0.00770
 65 O     0.00000   -0.07534   -0.13470
 66 O    -0.00000    0.04373   -0.05588
 67 Mo    0.00000   -0.04908   -0.48532
 68 Mo    0.00000   -0.02941    0.19820
 69 O    -0.10348   -0.37923    0.60595
 70 O     0.10348   -0.37923    0.60595
 71 O    -0.00000    0.17139    0.17406
 72 N    -0.00000    2.36707   12.61276
 73 O     0.00000   -0.29655    1.10646

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                        
            Oo O   OOo  O          
        O Mo                       
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   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    1.254575   24.696758    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.308980   25.441693    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:53:44  -2.66   +inf  -623.101230    3      1      
iter:   2  20:56:32  -2.60  -2.60  -626.073709    3      1      
iter:   3  20:59:20  -2.94  -1.85  -623.076501    4      1      
iter:   4  21:02:09  -3.53  -2.59  -622.979071    3      1      
iter:   5  21:04:57  -4.11  -3.32  -622.976808    3      1      
iter:   6  21:07:45  -4.19  -3.21  -622.974239    3      1      
iter:   7  21:10:33  -4.56  -3.63  -622.973667    2      1      
iter:   8  21:13:21  -4.19  -3.66  -622.973042    2      1      
iter:   9  21:16:09  -4.25  -3.90  -622.972601    3      1      
iter:  10  21:18:58  -4.68  -3.64  -622.975255    3      1      
iter:  11  21:21:46  -5.34  -3.67  -622.972121    2      1      
iter:  12  21:24:34  -5.33  -3.71  -622.974062    3      1      
iter:  13  21:27:22  -5.29  -3.91  -622.972622    2      1      
iter:  14  21:30:10  -5.59  -4.07  -622.973469    2      1      
iter:  15  21:32:58  -5.85  -4.18  -622.972340    2      1      
iter:  16  21:35:47  -6.32  -4.05  -622.972985    2      1      
iter:  17  21:38:35  -6.30  -4.33  -622.973043    2      1      
iter:  18  21:41:23  -6.29  -4.58  -622.973147    2      1      
iter:  19  21:44:11  -6.56  -4.56  -622.973269    2      1      
iter:  20  21:47:00  -6.83  -4.50  -622.973055    2      1      
iter:  21  21:49:48  -7.29  -4.91  -622.973104    2      1      
iter:  22  21:52:36  -7.20  -4.86  -622.972857    2      1      
iter:  23  21:55:24  -7.48  -4.66  -622.973069    2      1      

Converged after 23 iterations.

Dipole moment: (-59.250917, -28.310353, -0.605153) |e|*Ang

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

Kinetic:       +222.366009
Potential:     -424.072193
External:        +0.000000
XC:            -432.850098
Entropy (-ST):   -1.366168
Local:          +12.266297
--------------------------
Free energy:   -623.656153
Extrapolated:  -622.973069

Fermi level: -5.43957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.34825    0.06363
  0   316     -5.31192    0.04848
  0   317     -5.30176    0.04474
  0   318     -5.25994    0.03162

  1   315     -5.58925    0.36315
  1   316     -5.54104    0.32619
  1   317     -5.53709    0.32274
  1   318     -5.46123    0.24620



Forces in eV/Ang:
  0 O     0.00000   -0.00933    0.76239
  1 Mo   -0.00000    0.06450   -3.08471
  2 Mo    0.00000   -0.00046    2.35935
  3 O     2.46835    0.00243   -0.42004
  4 O    -2.46835    0.00243   -0.42004
  5 O     0.00000   -0.02535    2.49338
  6 O     0.00000   -0.00013   -3.06113
  7 Mo    0.00000   -0.18976   -0.00925
  8 Mo   -0.00000    0.13523    0.29647
  9 O     2.61711    0.07176   -0.21808
 10 O    -2.61711    0.07176   -0.21808
 11 O     0.00000   -0.01016    2.19637
 12 O     0.00000   -0.03649   -0.02876
 13 Mo   -0.00000    0.09873    0.00685
 14 Mo    0.00000   -0.01506   -0.02635
 15 O     0.01205    0.01636   -0.01100
 16 O    -0.01205    0.01636   -0.01100
 17 O     0.00000   -0.13532    0.35683
 18 O     0.00000   -0.00795    0.06653
 19 Mo   -0.00000    0.00686   -0.02428
 20 Mo    0.00000   -1.15166  -13.27582
 21 O    -0.07491    0.01066    0.33311
 22 O     0.07491    0.01066    0.33311
 23 O     0.00000   -0.29636    0.05204
 24 O    -0.00000    0.00740    0.78568
 25 Mo    0.00000   -0.01064   -3.08176
 26 Mo    0.00000    0.00001    2.35122
 27 O     2.47380   -0.00370   -0.41872
 28 O    -2.47380   -0.00370   -0.41872
 29 O     0.00000   -0.00131    2.41388
 30 O     0.00000   -0.01224   -3.02908
 31 Mo   -0.00000    0.20973    0.02621
 32 Mo    0.00000   -0.16618    0.19666
 33 O     2.63953   -0.03947   -0.20661
 34 O    -2.63953   -0.03947   -0.20661
 35 O    -0.00000    0.07976    2.22782
 36 O    -0.00000    0.11829   -0.08477
 37 Mo   -0.00000    0.01827   -0.02069
 38 Mo    0.00000   -0.02345    0.11182
 39 O     0.02324    0.00339   -0.00208
 40 O    -0.02324    0.00339   -0.00208
 41 O    -0.00000    0.05964   -0.10315
 42 O    -0.00000    0.06404   -0.14461
 43 Mo   -0.00000    0.22317   -0.32888
 44 Mo    0.00000   -0.41505   -1.62021
 45 O    -0.21995    0.10572    0.51541
 46 O     0.21995    0.10572    0.51541
 47 O     0.00000   -0.17310    0.09884
 48 O     0.00000   -0.00336    0.81946
 49 Mo    0.00000   -0.02620   -3.07863
 50 Mo    0.00000    0.00019    2.32866
 51 O     2.46216    0.00128   -0.42376
 52 O    -2.46216    0.00128   -0.42376
 53 O     0.00000   -0.02158    2.20302
 54 O    -0.00000    0.00833   -3.00100
 55 Mo    0.00000   -0.00785    0.20545
 56 Mo   -0.00000    0.08245   -1.05412
 57 O     2.55330   -0.04224   -0.23585
 58 O    -2.55330   -0.04224   -0.23585
 59 O     0.00000   -0.14841    2.21870
 60 O     0.00000   -0.05530   -0.00357
 61 Mo    0.00000   -0.03580    0.09690
 62 Mo   -0.00000    0.01074    0.03929
 63 O     0.00109    0.01322   -0.00759
 64 O    -0.00109    0.01322   -0.00759
 65 O     0.00000   -0.07462   -0.13673
 66 O    -0.00000    0.04434   -0.05711
 67 Mo    0.00000   -0.04776   -0.48247
 68 Mo    0.00000   -0.01271    0.20868
 69 O    -0.09684   -0.37498    0.60859
 70 O     0.09684   -0.37498    0.60859
 71 O    -0.00000    0.16886    0.17500
 72 N    -0.00000    2.39706   10.97285
 73 O     0.00000   -0.20532    1.28264

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             
          O                        
       Mo   Oo O   OOo  O          
        O Mo                       
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   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    1.272283   24.724639    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.314987   25.459486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:18:32  -2.35   +inf  -623.500944    3      1      
iter:   2  22:21:20  -2.43  -2.50  -627.376067    37     1      
iter:   3  22:24:08  -2.75  -1.79  -623.518300    4      1      
iter:   4  22:26:57  -3.26  -2.43  -623.321159    3      1      
iter:   5  22:29:45  -3.87  -3.12  -623.316789    3      1      
iter:   6  22:32:33  -3.91  -3.14  -623.312050    2      1      
iter:   7  22:35:22  -4.28  -3.47  -623.308381    3      1      
iter:   8  22:38:10  -4.13  -3.45  -623.306811    3      1      
iter:   9  22:40:59  -4.06  -3.69  -623.304598    2      1      
iter:  10  22:43:47  -4.27  -3.35  -623.306017    2      1      
iter:  11  22:46:36  -4.65  -3.75  -623.307226    3      1      
iter:  12  22:49:24  -5.24  -3.85  -623.306811    2      1      
iter:  13  22:52:12  -5.12  -3.98  -623.305844    2      1      
iter:  14  22:55:01  -5.16  -3.97  -623.307093    2      1      
iter:  15  22:57:49  -5.46  -4.05  -623.305504    2      1      
iter:  16  23:00:37  -5.91  -3.91  -623.305983    2      1      
iter:  17  23:03:26  -6.00  -4.16  -623.306229    2      1      
iter:  18  23:06:14  -6.39  -4.30  -623.306672    2      1      
iter:  19  23:09:02  -6.73  -4.38  -623.306177    2      1      
iter:  20  23:11:50  -6.58  -4.52  -623.306548    2      1      
iter:  21  23:14:39  -6.62  -4.67  -623.306510    2      1      
iter:  22  23:17:27  -7.01  -4.75  -623.306345    2      1      
iter:  23  23:20:15  -7.48  -4.99  -623.306365    2      1      

Converged after 23 iterations.

Dipole moment: (-59.250982, -28.303108, -0.593769) |e|*Ang

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

Kinetic:       +218.946409
Potential:     -421.464100
External:        +0.000000
XC:            -432.428742
Entropy (-ST):   -1.368199
Local:          +12.324167
--------------------------
Free energy:   -623.990465
Extrapolated:  -623.306365

Fermi level: -5.42830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.33581    0.06310
  0   316     -5.30094    0.04859
  0   317     -5.28999    0.04456
  0   318     -5.24804    0.03145

  1   315     -5.57721    0.36264
  1   316     -5.52974    0.32617
  1   317     -5.52711    0.32388
  1   318     -5.45034    0.24661



Forces in eV/Ang:
  0 O     0.00000   -0.00931    0.76176
  1 Mo   -0.00000    0.06468   -3.08341
  2 Mo    0.00000   -0.00041    2.36051
  3 O     2.46930    0.00242   -0.41975
  4 O    -2.46930    0.00242   -0.41975
  5 O     0.00000   -0.02531    2.49368
  6 O     0.00000    0.00003   -3.05980
  7 Mo    0.00000   -0.18951   -0.00819
  8 Mo   -0.00000    0.13522    0.29795
  9 O     2.61690    0.07167   -0.21772
 10 O    -2.61690    0.07167   -0.21772
 11 O     0.00000   -0.01011    2.19645
 12 O     0.00000   -0.03630   -0.02929
 13 Mo   -0.00000    0.09931    0.00418
 14 Mo    0.00000   -0.01527   -0.02847
 15 O     0.01194    0.01639   -0.01103
 16 O    -0.01194    0.01639   -0.01103
 17 O     0.00000   -0.14067    0.39023
 18 O     0.00000   -0.00427    0.06857
 19 Mo    0.00000   -0.00501   -0.02673
 20 Mo    0.00000   -1.22313  -11.07094
 21 O    -0.04667    0.01392    0.34521
 22 O     0.04667    0.01392    0.34521
 23 O     0.00000   -0.29329    0.05290
 24 O    -0.00000    0.00745    0.78520
 25 Mo    0.00000   -0.01091   -3.08039
 26 Mo    0.00000    0.00000    2.35229
 27 O     2.47469   -0.00373   -0.41843
 28 O    -2.47469   -0.00373   -0.41843
 29 O     0.00000   -0.00122    2.41447
 30 O     0.00000   -0.01229   -3.02753
 31 Mo   -0.00000    0.20939    0.02706
 32 Mo    0.00000   -0.16600    0.19772
 33 O     2.63922   -0.03949   -0.20620
 34 O    -2.63922   -0.03949   -0.20620
 35 O    -0.00000    0.07966    2.22721
 36 O    -0.00000    0.11997   -0.08404
 37 Mo   -0.00000    0.02409   -0.03148
 38 Mo    0.00000   -0.02363    0.11062
 39 O     0.02352    0.00300   -0.00167
 40 O    -0.02352    0.00300   -0.00167
 41 O    -0.00000    0.05418   -0.10414
 42 O    -0.00000    0.06133   -0.14281
 43 Mo   -0.00000    0.23181   -0.34265
 44 Mo    0.00000   -0.36138   -1.66817
 45 O    -0.24329    0.08217    0.54689
 46 O     0.24329    0.08217    0.54689
 47 O     0.00000   -0.17333    0.10124
 48 O     0.00000   -0.00338    0.81892
 49 Mo    0.00000   -0.02616   -3.07753
 50 Mo    0.00000    0.00012    2.32970
 51 O     2.46312    0.00133   -0.42343
 52 O    -2.46312    0.00133   -0.42343
 53 O     0.00000   -0.02167    2.20364
 54 O    -0.00000    0.00830   -2.99971
 55 Mo    0.00000   -0.00785    0.20618
 56 Mo   -0.00000    0.08227   -1.05294
 57 O     2.55329   -0.04216   -0.23530
 58 O    -2.55329   -0.04216   -0.23530
 59 O     0.00000   -0.14838    2.21884
 60 O     0.00000   -0.05561   -0.00380
 61 Mo    0.00000   -0.03776    0.09612
 62 Mo   -0.00000    0.01067    0.03961
 63 O     0.00047    0.01398   -0.00782
 64 O    -0.00047    0.01398   -0.00782
 65 O     0.00000   -0.07230   -0.14057
 66 O    -0.00000    0.04542   -0.05824
 67 Mo    0.00000   -0.04512   -0.47930
 68 Mo    0.00000    0.00737    0.22707
 69 O    -0.08951   -0.36992    0.61013
 70 O     0.08951   -0.36992    0.61013
 71 O    -0.00000    0.16429    0.17537
 72 N    -0.00000    2.21866    8.39705
 73 O     0.00000   -0.03611    1.48218

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             
          O                        
       Mo   Oo     OOo             
        O Mo   O        O          
            OO   OMoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.379563   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    1.293894   24.748666    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.325380   25.481887    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:54:31  -2.34   +inf  -623.830997    3      1      
iter:   2  23:57:19  -2.30  -2.44  -629.999637    33     1      
iter:   3  00:00:07  -2.68  -1.69  -623.742760    4      1      
iter:   4  00:02:55  -3.19  -2.47  -623.583444    3      1      
iter:   5  00:05:44  -3.79  -3.09  -623.582570    3      1      
iter:   6  00:08:33  -3.80  -3.12  -623.580716    3      1      
iter:   7  00:11:22  -4.20  -3.18  -623.568579    3      1      
iter:   8  00:14:10  -4.05  -3.42  -623.564866    3      1      
iter:   9  00:16:58  -4.41  -3.63  -623.563643    2      1      
iter:  10  00:19:47  -4.45  -3.46  -623.567687    3      1      
iter:  11  00:22:37  -4.62  -3.63  -623.565229    2      1      
iter:  12  00:25:26  -5.04  -3.92  -623.564681    3      1      
iter:  13  00:28:14  -5.18  -3.71  -623.564784    3      1      
iter:  14  00:31:03  -5.49  -4.08  -623.565204    2      1      
iter:  15  00:33:51  -5.70  -4.30  -623.564543    2      1      
iter:  16  00:36:40  -6.07  -4.06  -623.565305    2      1      
iter:  17  00:39:29  -6.28  -4.38  -623.565379    2      1      
iter:  18  00:42:18  -6.34  -4.44  -623.565286    2      1      
iter:  19  00:45:06  -6.34  -4.49  -623.564930    2      1      
iter:  20  00:47:55  -6.68  -4.49  -623.565304    2      1      
iter:  21  00:50:44  -7.17  -4.74  -623.565164    2      1      
iter:  22  00:53:32  -7.19  -4.99  -623.565116    2      1      
iter:  23  00:56:21  -7.39  -5.02  -623.565229    2      1      
iter:  24  00:59:09  -7.65  -4.93  -623.565211    2      1      

Converged after 24 iterations.

Dipole moment: (-59.251048, -28.293427, -0.585288) |e|*Ang

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

Kinetic:       +216.020702
Potential:     -419.241373
External:        +0.000000
XC:            -432.032157
Entropy (-ST):   -1.370112
Local:          +12.372675
--------------------------
Free energy:   -624.250267
Extrapolated:  -623.565211

Fermi level: -5.42054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.32780    0.06299
  0   316     -5.29289    0.04848
  0   317     -5.28192    0.04445
  0   318     -5.23987    0.03134

  1   315     -5.56911    0.36242
  1   316     -5.52194    0.32613
  1   317     -5.52055    0.32493
  1   318     -5.44245    0.24647



Forces in eV/Ang:
  0 O     0.00000   -0.00929    0.76163
  1 Mo   -0.00000    0.06487   -3.08409
  2 Mo    0.00000   -0.00037    2.35900
  3 O     2.46869    0.00242   -0.42032
  4 O    -2.46869    0.00242   -0.42032
  5 O     0.00000   -0.02522    2.49278
  6 O     0.00000    0.00023   -3.06060
  7 Mo    0.00000   -0.18938   -0.00868
  8 Mo   -0.00000    0.13523    0.29755
  9 O     2.61710    0.07160   -0.21811
 10 O    -2.61710    0.07160   -0.21811
 11 O     0.00000   -0.01009    2.19723
 12 O     0.00000   -0.03550   -0.02947
 13 Mo   -0.00000    0.09855    0.00149
 14 Mo    0.00000   -0.01525   -0.03090
 15 O     0.01278    0.01645   -0.01053
 16 O    -0.01278    0.01645   -0.01053
 17 O     0.00000   -0.14710    0.42271
 18 O     0.00000   -0.00120    0.06946
 19 Mo    0.00000   -0.01422   -0.01897
 20 Mo    0.00000   -1.24309   -9.34525
 21 O    -0.01948    0.01455    0.35851
 22 O     0.01948    0.01455    0.35851
 23 O     0.00000   -0.29152    0.05452
 24 O    -0.00000    0.00748    0.78525
 25 Mo    0.00000   -0.01117   -3.08098
 26 Mo    0.00000   -0.00001    2.35076
 27 O     2.47403   -0.00376   -0.41900
 28 O    -2.47403   -0.00376   -0.41900
 29 O     0.00000   -0.00124    2.41386
 30 O     0.00000   -0.01223   -3.02818
 31 Mo   -0.00000    0.20909    0.02628
 32 Mo    0.00000   -0.16579    0.19735
 33 O     2.63939   -0.03954   -0.20658
 34 O    -2.63939   -0.03954   -0.20658
 35 O    -0.00000    0.07969    2.22732
 36 O    -0.00000    0.12113   -0.08276
 37 Mo   -0.00000    0.03053   -0.04432
 38 Mo    0.00000   -0.02310    0.10862
 39 O     0.02446    0.00268   -0.00050
 40 O    -0.02446    0.00268   -0.00050
 41 O    -0.00000    0.05110   -0.09992
 42 O    -0.00000    0.05858   -0.13962
 43 Mo   -0.00000    0.23785   -0.35198
 44 Mo    0.00000   -0.30143   -1.70773
 45 O    -0.26182    0.06527    0.57880
 46 O     0.26182    0.06527    0.57880
 47 O     0.00000   -0.17151    0.10484
 48 O     0.00000   -0.00342    0.81899
 49 Mo    0.00000   -0.02612   -3.07830
 50 Mo    0.00000    0.00007    2.32817
 51 O     2.46249    0.00138   -0.42400
 52 O    -2.46249    0.00138   -0.42400
 53 O     0.00000   -0.02171    2.20293
 54 O    -0.00000    0.00817   -3.00063
 55 Mo    0.00000   -0.00778    0.20561
 56 Mo   -0.00000    0.08204   -1.05310
 57 O     2.55357   -0.04202   -0.23560
 58 O    -2.55357   -0.04202   -0.23560
 59 O     0.00000   -0.14841    2.21955
 60 O     0.00000   -0.05590   -0.00432
 61 Mo    0.00000   -0.03959    0.09631
 62 Mo   -0.00000    0.00969    0.03840
 63 O     0.00057    0.01462   -0.00714
 64 O    -0.00057    0.01462   -0.00714
 65 O     0.00000   -0.06962   -0.14502
 66 O    -0.00000    0.04575   -0.05802
 67 Mo    0.00000   -0.04584   -0.47288
 68 Mo   -0.00000    0.01718    0.25662
 69 O    -0.08354   -0.36531    0.61114
 70 O     0.08354   -0.36531    0.61114
 71 O    -0.00000    0.16223    0.17603
 72 N    -0.00000    2.19263    6.58564
 73 O     0.00000    0.00108    1.49477

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             
          O                        
       Mo   Oo     OOo             
        O Mo   O        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    1.316754   24.768725    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.335713   25.502295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:19:13  -2.41   +inf  -623.902014    3      1      
iter:   2  01:22:01  -2.59  -2.58  -626.558839    3      1      
iter:   3  01:24:49  -2.89  -1.88  -623.958916    4      1      
iter:   4  01:27:37  -3.44  -2.47  -623.773643    3      1      
iter:   5  01:30:25  -4.02  -3.25  -623.768720    3      1      
iter:   6  01:33:14  -4.12  -3.32  -623.767591    2      1      
iter:   7  01:36:02  -4.47  -3.47  -623.764602    3      1      
iter:   8  01:38:50  -4.43  -3.66  -623.761856    3      1      
iter:   9  01:41:38  -4.31  -3.66  -623.766959    3      1      
iter:  10  01:44:27  -4.61  -3.50  -623.762212    2      1      
iter:  11  01:47:15  -5.02  -3.77  -623.762837    3      1      
iter:  12  01:50:04  -5.41  -3.99  -623.762864    2      1      
iter:  13  01:52:52  -5.62  -4.13  -623.762941    2      1      
iter:  14  01:55:40  -5.72  -4.27  -623.762461    2      1      
iter:  15  01:58:28  -6.09  -4.30  -623.763358    2      1      
iter:  16  02:01:16  -6.32  -4.15  -623.762853    2      1      
iter:  17  02:04:05  -6.54  -4.45  -623.762977    2      1      
iter:  18  02:06:53  -6.80  -4.43  -623.762634    2      1      
iter:  19  02:09:42  -7.02  -4.66  -623.762949    2      1      
iter:  20  02:12:30  -7.10  -4.54  -623.762653    2      1      
iter:  21  02:15:18  -7.19  -4.92  -623.762579    2      1      
iter:  22  02:18:07  -7.07  -4.77  -623.762830    2      1      
iter:  23  02:20:55  -7.19  -4.80  -623.762788    2      1      
iter:  24  02:23:44  -7.75  -4.96  -623.762655    2      1      

Converged after 24 iterations.

Dipole moment: (-59.251003, -28.286146, -0.573555) |e|*Ang

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

Kinetic:       +213.896334
Potential:     -417.626409
External:        +0.000000
XC:            -431.750989
Entropy (-ST):   -1.372437
Local:          +12.404627
--------------------------
Free energy:   -624.448874
Extrapolated:  -623.762655

Fermi level: -5.40888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.31563    0.06276
  0   316     -5.28159    0.04861
  0   317     -5.27010    0.04439
  0   318     -5.22795    0.03127

  1   315     -5.55688    0.36203
  1   316     -5.51036    0.32620
  1   317     -5.50989    0.32579
  1   318     -5.43118    0.24690



Forces in eV/Ang:
  0 O     0.00000   -0.00928    0.76073
  1 Mo   -0.00000    0.06504   -3.08268
  2 Mo    0.00000   -0.00031    2.36036
  3 O     2.46953    0.00240   -0.41977
  4 O    -2.46953    0.00240   -0.41977
  5 O     0.00000   -0.02521    2.49328
  6 O     0.00000    0.00043   -3.05946
  7 Mo    0.00000   -0.18926   -0.00782
  8 Mo   -0.00000    0.13528    0.29836
  9 O     2.61691    0.07161   -0.21778
 10 O    -2.61691    0.07161   -0.21778
 11 O     0.00000   -0.01007    2.19770
 12 O     0.00000   -0.03498   -0.02960
 13 Mo   -0.00000    0.09765   -0.00070
 14 Mo    0.00000   -0.01487   -0.03288
 15 O     0.01281    0.01673   -0.01040
 16 O    -0.01281    0.01673   -0.01040
 17 O     0.00000   -0.15306    0.45308
 18 O     0.00000    0.00111    0.06945
 19 Mo    0.00000   -0.02274   -0.01440
 20 Mo    0.00000   -1.22932   -8.03488
 21 O     0.00638    0.01537    0.36570
 22 O    -0.00638    0.01537    0.36570
 23 O     0.00000   -0.28952    0.05685
 24 O    -0.00000    0.00749    0.78445
 25 Mo    0.00000   -0.01137   -3.07953
 26 Mo    0.00000   -0.00003    2.35209
 27 O     2.47480   -0.00378   -0.41845
 28 O    -2.47480   -0.00378   -0.41845
 29 O     0.00000   -0.00115    2.41467
 30 O     0.00000   -0.01229   -3.02685
 31 Mo   -0.00000    0.20873    0.02683
 32 Mo    0.00000   -0.16566    0.19795
 33 O     2.63910   -0.03963   -0.20619
 34 O    -2.63910   -0.03963   -0.20619
 35 O    -0.00000    0.07962    2.22679
 36 O    -0.00000    0.12221   -0.08147
 37 Mo   -0.00000    0.03699   -0.05393
 38 Mo    0.00000   -0.02299    0.10700
 39 O     0.02462    0.00205   -0.00023
 40 O    -0.02462    0.00205   -0.00023
 41 O    -0.00000    0.04789   -0.09912
 42 O    -0.00000    0.05541   -0.13712
 43 Mo   -0.00000    0.24155   -0.36506
 44 Mo    0.00000   -0.24239   -1.75761
 45 O    -0.27555    0.05260    0.60658
 46 O     0.27555    0.05260    0.60658
 47 O     0.00000   -0.16950    0.10941
 48 O     0.00000   -0.00344    0.81814
 49 Mo    0.00000   -0.02609   -3.07698
 50 Mo    0.00000    0.00003    2.32949
 51 O     2.46333    0.00143   -0.42345
 52 O    -2.46333    0.00143   -0.42345
 53 O     0.00000   -0.02180    2.20368
 54 O    -0.00000    0.00816   -2.99957
 55 Mo    0.00000   -0.00768    0.20634
 56 Mo   -0.00000    0.08194   -1.05233
 57 O     2.55348   -0.04191   -0.23516
 58 O    -2.55348   -0.04191   -0.23516
 59 O     0.00000   -0.14837    2.21971
 60 O     0.00000   -0.05636   -0.00428
 61 Mo    0.00000   -0.04080    0.09581
 62 Mo   -0.00000    0.00899    0.03768
 63 O    -0.00020    0.01526   -0.00730
 64 O     0.00020    0.01526   -0.00730
 65 O     0.00000   -0.06634   -0.14882
 66 O    -0.00000    0.04610   -0.05767
 67 Mo    0.00000   -0.04745   -0.47071
 68 Mo   -0.00000    0.02105    0.28199
 69 O    -0.07736   -0.36068    0.61070
 70 O     0.07736   -0.36068    0.61070
 71 O    -0.00000    0.16194    0.17685
 72 N    -0.00000    2.14403    5.12240
 73 O    -0.00000    0.03889    1.56352

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             
          O                        
       Mo   Oo     OOo             
        O Mo   O        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    1.340727   24.785167    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.346846   25.521888    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  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  -2.46   +inf  -624.085121    3      1      
iter:   2  02:41:50  -2.49  -2.54  -628.182359    3      1      
iter:   3  02:44:38  -2.83  -1.77  -624.025697    4      1      
iter:   4  02:47:26  -3.41  -2.58  -623.925893    3      1      
iter:   5  02:50:14  -4.02  -3.26  -623.923781    3      1      
iter:   6  02:53:02  -4.10  -3.31  -623.924004    2      1      
iter:   7  02:55:50  -4.45  -3.38  -623.918726    3      1      
iter:   8  02:58:38  -4.41  -3.66  -623.916101    3      1      
iter:   9  03:01:26  -4.49  -3.74  -623.914730    2      1      
iter:  10  03:04:14  -4.60  -3.51  -623.917590    2      1      
iter:  11  03:07:02  -5.06  -3.93  -623.917092    2      1      
iter:  12  03:09:50  -5.64  -4.10  -623.916231    2      1      
iter:  13  03:12:38  -5.76  -3.93  -623.916228    2      1      
iter:  14  03:15:26  -5.90  -4.14  -623.917251    2      1      
iter:  15  03:18:14  -6.16  -4.20  -623.916358    2      1      
iter:  16  03:21:02  -6.47  -4.27  -623.916480    2      1      
iter:  17  03:23:50  -6.43  -4.37  -623.916969    2      1      
iter:  18  03:26:38  -6.78  -4.54  -623.916946    2      1      
iter:  19  03:29:26  -7.00  -4.60  -623.916597    2      1      
iter:  20  03:32:14  -7.27  -4.71  -623.916749    2      1      
iter:  21  03:35:02  -7.33  -4.99  -623.916780    2      1      
iter:  22  03:37:50  -7.34  -4.97  -623.916683    2      1      
iter:  23  03:40:38  -7.59  -5.14  -623.916776    2      1      

Converged after 23 iterations.

Dipole moment: (-59.250946, -28.280282, -0.561028) |e|*Ang

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

Kinetic:       +212.249983
Potential:     -416.378266
External:        +0.000000
XC:            -431.534540
Entropy (-ST):   -1.374352
Local:          +12.433223
--------------------------
Free energy:   -624.603952
Extrapolated:  -623.916776

Fermi level: -5.39711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.30401    0.06282
  0   316     -5.26955    0.04851
  0   317     -5.25820    0.04434
  0   318     -5.21598    0.03122

  1   315     -5.54482    0.36183
  1   316     -5.49927    0.32679
  1   317     -5.49845    0.32608
  1   318     -5.41923    0.24670



Forces in eV/Ang:
  0 O     0.00000   -0.00926    0.76055
  1 Mo   -0.00000    0.06512   -3.08272
  2 Mo    0.00000   -0.00026    2.35947
  3 O     2.46903    0.00238   -0.42017
  4 O    -2.46903    0.00238   -0.42017
  5 O     0.00000   -0.02517    2.49241
  6 O    -0.00000    0.00065   -3.05990
  7 Mo    0.00000   -0.18927   -0.00812
  8 Mo   -0.00000    0.13536    0.29802
  9 O     2.61685    0.07162   -0.21815
 10 O    -2.61685    0.07162   -0.21815
 11 O     0.00000   -0.01007    2.19818
 12 O     0.00000   -0.03409   -0.03003
 13 Mo   -0.00000    0.09618   -0.00300
 14 Mo    0.00000   -0.01439   -0.03506
 15 O     0.01342    0.01694   -0.01019
 16 O    -0.01342    0.01694   -0.01019
 17 O     0.00000   -0.15944    0.48228
 18 O     0.00000    0.00293    0.06899
 19 Mo    0.00000   -0.02988   -0.00728
 20 Mo    0.00000   -1.19248   -7.01329
 21 O     0.02951    0.01563    0.37083
 22 O    -0.02951    0.01563    0.37083
 23 O     0.00000   -0.28766    0.06114
 24 O    -0.00000    0.00749    0.78438
 25 Mo    0.00000   -0.01154   -3.07953
 26 Mo    0.00000   -0.00006    2.35120
 27 O     2.47424   -0.00380   -0.41885
 28 O    -2.47424   -0.00380   -0.41885
 29 O     0.00000   -0.00113    2.41413
 30 O     0.00000   -0.01226   -3.02717
 31 Mo   -0.00000    0.20844    0.02619
 32 Mo    0.00000   -0.16544    0.19770
 33 O     2.63900   -0.03972   -0.20653
 34 O    -2.63900   -0.03972   -0.20653
 35 O    -0.00000    0.07965    2.22649
 36 O    -0.00000    0.12313   -0.08035
 37 Mo   -0.00000    0.04299   -0.06345
 38 Mo    0.00000   -0.02255    0.10453
 39 O     0.02521    0.00160    0.00037
 40 O    -0.02521    0.00160    0.00037
 41 O    -0.00000    0.04541   -0.09827
 42 O    -0.00000    0.05248   -0.13350
 43 Mo   -0.00000    0.24410   -0.37647
 44 Mo    0.00000   -0.18488   -1.81136
 45 O    -0.28502    0.04446    0.63089
 46 O     0.28502    0.04446    0.63089
 47 O     0.00000   -0.16681    0.11473
 48 O     0.00000   -0.00348    0.81806
 49 Mo    0.00000   -0.02601   -3.07704
 50 Mo    0.00000    0.00000    2.32860
 51 O     2.46280    0.00148   -0.42388
 52 O    -2.46280    0.00148   -0.42388
 53 O     0.00000   -0.02186    2.20304
 54 O    -0.00000    0.00805   -3.00015
 55 Mo    0.00000   -0.00755    0.20604
 56 Mo   -0.00000    0.08171   -1.05238
 57 O     2.55347   -0.04178   -0.23548
 58 O    -2.55347   -0.04178   -0.23548
 59 O     0.00000   -0.14841    2.21998
 60 O     0.00000   -0.05690   -0.00462
 61 Mo    0.00000   -0.04186    0.09508
 62 Mo    0.00000    0.00792    0.03560
 63 O    -0.00021    0.01576   -0.00716
 64 O     0.00021    0.01576   -0.00716
 65 O     0.00000   -0.06272   -0.15210
 66 O    -0.00000    0.04590   -0.05601
 67 Mo    0.00000   -0.05078   -0.46874
 68 Mo   -0.00000    0.01858    0.30865
 69 O    -0.07070   -0.35664    0.61038
 70 O     0.07070   -0.35664    0.61038
 71 O    -0.00000    0.16290    0.17822
 72 N    -0.00000    1.96533    4.01153
 73 O    -0.00000    0.07457    1.62461

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
          O       O                
           Mo   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    1.363580   24.798887    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.358590   25.540559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:59:07  -2.52   +inf  -624.110614    3      1      
iter:   2  04:01:55  -2.86  -2.74  -625.494752    4      1      
iter:   3  04:04:43  -3.20  -2.01  -624.118989    4      1      
iter:   4  04:07:31  -3.75  -2.68  -624.044343    3      1      
iter:   5  04:10:19  -4.25  -3.42  -624.040356    3      1      
iter:   6  04:13:07  -4.22  -3.47  -624.041843    3      1      
iter:   7  04:15:55  -4.75  -3.52  -624.040685    2      1      
iter:   8  04:18:43  -4.73  -3.70  -624.037602    3      1      
iter:   9  04:21:32  -4.86  -3.65  -624.039253    2      1      
iter:  10  04:24:20  -4.83  -3.80  -624.041295    3      1      
iter:  11  04:27:08  -5.08  -3.61  -624.037668    3      1      
iter:  12  04:29:57  -5.61  -3.79  -624.038991    2      1      
iter:  13  04:32:45  -5.89  -4.28  -624.038903    2      1      
iter:  14  04:35:34  -5.93  -4.48  -624.039374    2      1      
iter:  15  04:38:22  -6.21  -4.29  -624.038298    2      1      
iter:  16  04:41:10  -6.49  -4.15  -624.038657    2      1      
iter:  17  04:43:58  -6.84  -4.47  -624.038811    2      1      
iter:  18  04:46:46  -7.18  -4.55  -624.038831    2      1      
iter:  19  04:49:35  -7.08  -4.86  -624.038925    2      1      
iter:  20  04:52:23  -7.47  -5.11  -624.038961    2      1      

Converged after 20 iterations.

Dipole moment: (-59.250873, -28.275089, -0.550857) |e|*Ang

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

Kinetic:       +210.770657
Potential:     -415.246289
External:        +0.000000
XC:            -431.330321
Entropy (-ST):   -1.376338
Local:          +12.455161
--------------------------
Free energy:   -624.727130
Extrapolated:  -624.038961

Fermi level: -5.38723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.29435    0.06293
  0   316     -5.25964    0.04850
  0   317     -5.24834    0.04435
  0   318     -5.20607    0.03121

  1   315     -5.53467    0.36165
  1   316     -5.49013    0.32743
  1   317     -5.48857    0.32608
  1   318     -5.40938    0.24673



Forces in eV/Ang:
  0 O     0.00000   -0.00924    0.76009
  1 Mo   -0.00000    0.06526   -3.08202
  2 Mo    0.00000   -0.00021    2.35975
  3 O     2.46907    0.00235   -0.42013
  4 O    -2.46907    0.00235   -0.42013
  5 O     0.00000   -0.02515    2.49210
  6 O    -0.00000    0.00086   -3.06008
  7 Mo    0.00000   -0.18929   -0.00824
  8 Mo   -0.00000    0.13546    0.29777
  9 O     2.61694    0.07166   -0.21829
 10 O    -2.61694    0.07166   -0.21829
 11 O     0.00000   -0.01007    2.19888
 12 O     0.00000   -0.03328   -0.03027
 13 Mo   -0.00000    0.09437   -0.00413
 14 Mo    0.00000   -0.01377   -0.03588
 15 O     0.01403    0.01723   -0.00946
 16 O    -0.01403    0.01723   -0.00946
 17 O     0.00000   -0.16536    0.50948
 18 O     0.00000    0.00382    0.06844
 19 Mo    0.00000   -0.03517   -0.00228
 20 Mo    0.00000   -1.12648   -6.15665
 21 O     0.04654    0.01867    0.37125
 22 O    -0.04654    0.01867    0.37125
 23 O     0.00000   -0.28549    0.06443
 24 O    -0.00000    0.00747    0.78400
 25 Mo    0.00000   -0.01170   -3.07881
 26 Mo    0.00000   -0.00009    2.35152
 27 O     2.47422   -0.00381   -0.41881
 28 O    -2.47422   -0.00381   -0.41881
 29 O     0.00000   -0.00108    2.41406
 30 O     0.00000   -0.01224   -3.02724
 31 Mo   -0.00000    0.20815    0.02576
 32 Mo    0.00000   -0.16526    0.19752
 33 O     2.63906   -0.03982   -0.20664
 34 O    -2.63906   -0.03982   -0.20664
 35 O    -0.00000    0.07968    2.22631
 36 O    -0.00000    0.12375   -0.07928
 37 Mo   -0.00000    0.04898   -0.07058
 38 Mo    0.00000   -0.02237    0.10299
 39 O     0.02566    0.00106    0.00117
 40 O    -0.02566    0.00106    0.00117
 41 O    -0.00000    0.04397   -0.09601
 42 O    -0.00000    0.04966   -0.12967
 43 Mo   -0.00000    0.24475   -0.38817
 44 Mo    0.00000   -0.13521   -1.85956
 45 O    -0.29245    0.03967    0.64723
 46 O     0.29245    0.03967    0.64723
 47 O     0.00000   -0.16369    0.11847
 48 O     0.00000   -0.00351    0.81770
 49 Mo    0.00000   -0.02598   -3.07633
 50 Mo    0.00000   -0.00002    2.32893
 51 O     2.46283    0.00152   -0.42387
 52 O    -2.46283    0.00152   -0.42387
 53 O     0.00000   -0.02193    2.20286
 54 O    -0.00000    0.00795   -3.00044
 55 Mo    0.00000   -0.00738    0.20589
 56 Mo   -0.00000    0.08155   -1.05231
 57 O     2.55357   -0.04166   -0.23559
 58 O    -2.55357   -0.04166   -0.23559
 59 O     0.00000   -0.14842    2.22033
 60 O     0.00000   -0.05737   -0.00496
 61 Mo    0.00000   -0.04290    0.09505
 62 Mo    0.00000    0.00705    0.03422
 63 O    -0.00018    0.01620   -0.00676
 64 O     0.00018    0.01620   -0.00676
 65 O     0.00000   -0.05883   -0.15346
 66 O    -0.00000    0.04597   -0.05395
 67 Mo    0.00000   -0.05499   -0.46873
 68 Mo   -0.00000    0.01106    0.33418
 69 O    -0.06608   -0.35396    0.60752
 70 O     0.06608   -0.35396    0.60752
 71 O    -0.00000    0.16433    0.17828
 72 N    -0.00000    1.84084    3.12896
 73 O    -0.00000    0.14790    1.59960

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    1.386662   24.810709    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.370760   25.558656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:05  -2.55   +inf  -624.208420    3      1      
iter:   2  05:23:53  -2.90  -2.76  -625.456171    4      1      
iter:   3  05:26:41  -3.21  -2.04  -624.224134    3      1      
iter:   4  05:29:29  -3.76  -2.68  -624.147384    3      1      
iter:   5  05:32:18  -4.25  -3.43  -624.143325    3      1      
iter:   6  05:35:07  -4.21  -3.50  -624.145027    3      1      
iter:   7  05:37:55  -4.78  -3.51  -624.143796    2      1      
iter:   8  05:40:43  -4.74  -3.71  -624.140715    3      1      
iter:   9  05:43:32  -4.94  -3.66  -624.142160    2      1      
iter:  10  05:46:20  -4.87  -3.84  -624.144276    3      1      
iter:  11  05:49:09  -5.11  -3.64  -624.141040    3      1      
iter:  12  05:51:57  -5.67  -3.88  -624.142145    2      1      
iter:  13  05:54:45  -5.85  -4.30  -624.141938    2      1      
iter:  14  05:57:33  -6.06  -4.48  -624.142507    2      1      
iter:  15  06:00:22  -6.30  -4.30  -624.141431    2      1      
iter:  16  06:03:10  -6.59  -4.17  -624.141914    2      1      
iter:  17  06:05:58  -6.91  -4.66  -624.142056    2      1      
iter:  18  06:08:47  -7.32  -4.71  -624.142075    2      1      
iter:  19  06:11:35  -7.18  -4.94  -624.142094    2      1      
iter:  20  06:14:24  -7.22  -5.00  -624.142142    2      1      
iter:  21  06:17:12  -7.37  -4.89  -624.141930    2      1      
iter:  22  06:20:00  -7.69  -4.89  -624.142050    2      1      

Converged after 22 iterations.

Dipole moment: (-59.250753, -28.271387, -0.541332) |e|*Ang

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

Kinetic:       +209.537705
Potential:     -414.312892
External:        +0.000000
XC:            -431.151738
Entropy (-ST):   -1.378386
Local:          +12.474069
--------------------------
Free energy:   -624.831242
Extrapolated:  -624.142050

Fermi level: -5.37815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.28562    0.06308
  0   316     -5.25068    0.04854
  0   317     -5.23937    0.04439
  0   318     -5.19707    0.03123

  1   315     -5.52536    0.36150
  1   316     -5.48158    0.32789
  1   317     -5.47963    0.32620
  1   318     -5.40040    0.24685



Forces in eV/Ang:
  0 O     0.00000   -0.00923    0.75944
  1 Mo   -0.00000    0.06537   -3.08221
  2 Mo    0.00000   -0.00017    2.35914
  3 O     2.46917    0.00232   -0.42023
  4 O    -2.46917    0.00232   -0.42023
  5 O     0.00000   -0.02514    2.49205
  6 O    -0.00000    0.00106   -3.05996
  7 Mo    0.00000   -0.18936   -0.00784
  8 Mo   -0.00000    0.13559    0.29791
  9 O     2.61704    0.07172   -0.21810
 10 O    -2.61704    0.07172   -0.21810
 11 O     0.00000   -0.01009    2.19969
 12 O     0.00000   -0.03243   -0.03028
 13 Mo   -0.00000    0.09283   -0.00599
 14 Mo    0.00000   -0.01305   -0.03733
 15 O     0.01427    0.01753   -0.00932
 16 O    -0.01427    0.01753   -0.00932
 17 O     0.00000   -0.17121    0.53423
 18 O     0.00000    0.00471    0.06686
 19 Mo    0.00000   -0.03899    0.00536
 20 Mo    0.00000   -1.03884   -5.45553
 21 O     0.06038    0.02014    0.37432
 22 O    -0.06038    0.02014    0.37432
 23 O     0.00000   -0.28350    0.06815
 24 O    -0.00000    0.00744    0.78343
 25 Mo    0.00000   -0.01183   -3.07896
 26 Mo    0.00000   -0.00013    2.35094
 27 O     2.47426   -0.00382   -0.41891
 28 O    -2.47426   -0.00382   -0.41891
 29 O     0.00000   -0.00107    2.41426
 30 O     0.00000   -0.01227   -3.02708
 31 Mo   -0.00000    0.20791    0.02584
 32 Mo    0.00000   -0.16513    0.19774
 33 O     2.63915   -0.03993   -0.20643
 34 O    -2.63915   -0.03993   -0.20643
 35 O    -0.00000    0.07967    2.22644
 36 O    -0.00000    0.12416   -0.07800
 37 Mo   -0.00000    0.05455   -0.07745
 38 Mo    0.00000   -0.02205    0.10089
 39 O     0.02586    0.00056    0.00139
 40 O    -0.02586    0.00056    0.00139
 41 O    -0.00000    0.04354   -0.09325
 42 O    -0.00000    0.04738   -0.12655
 43 Mo   -0.00000    0.24291   -0.39624
 44 Mo    0.00000   -0.08654   -1.89800
 45 O    -0.29724    0.03711    0.66227
 46 O     0.29724    0.03711    0.66227
 47 O     0.00000   -0.16008    0.12393
 48 O     0.00000   -0.00353    0.81713
 49 Mo    0.00000   -0.02595   -3.07651
 50 Mo    0.00000   -0.00002    2.32836
 51 O     2.46291    0.00155   -0.42399
 52 O    -2.46291    0.00155   -0.42399
 53 O     0.00000   -0.02197    2.20298
 54 O    -0.00000    0.00793   -3.00049
 55 Mo    0.00000   -0.00723    0.20637
 56 Mo   -0.00000    0.08142   -1.05191
 57 O     2.55367   -0.04154   -0.23542
 58 O    -2.55367   -0.04154   -0.23542
 59 O     0.00000   -0.14840    2.22091
 60 O     0.00000   -0.05769   -0.00493
 61 Mo    0.00000   -0.04394    0.09515
 62 Mo    0.00000    0.00601    0.03204
 63 O    -0.00055    0.01652   -0.00667
 64 O     0.00055    0.01652   -0.00667
 65 O     0.00000   -0.05474   -0.15661
 66 O    -0.00000    0.04530   -0.05192
 67 Mo    0.00000   -0.05871   -0.46611
 68 Mo    0.00000   -0.00283    0.35936
 69 O    -0.06166   -0.35081    0.60681
 70 O     0.06166   -0.35081    0.60681
 71 O    -0.00000    0.16621    0.17942
 72 N    -0.00000    1.71557    2.34686
 73 O    -0.00000    0.10630    1.53790

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    1.411026   24.821305    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.383089   25.575911    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:44:28  -2.56   +inf  -624.318548    3      1      
iter:   2  06:47:17  -2.77  -2.69  -626.206336    4      1      
iter:   3  06:50:05  -3.09  -1.95  -624.331709    4      1      
iter:   4  06:52:53  -3.67  -2.62  -624.237077    3      1      
iter:   5  06:55:41  -4.20  -3.36  -624.233475    3      1      
iter:   6  06:58:29  -4.28  -3.48  -624.234212    2      1      
iter:   7  07:01:18  -4.65  -3.50  -624.232216    3      1      
iter:   8  07:04:06  -4.64  -3.72  -624.229242    3      1      
iter:   9  07:06:54  -4.81  -3.72  -624.232348    2      1      
iter:  10  07:09:42  -4.80  -3.67  -624.233390    3      1      
iter:  11  07:12:31  -5.15  -3.59  -624.228832    3      1      
iter:  12  07:15:20  -5.60  -3.66  -624.230360    3      1      
iter:  13  07:18:08  -5.70  -4.26  -624.231088    2      1      
iter:  14  07:20:56  -5.77  -4.19  -624.230388    2      1      
iter:  15  07:23:44  -6.24  -4.50  -624.231291    2      1      
iter:  16  07:26:32  -6.52  -4.15  -624.230416    2      1      
iter:  17  07:29:20  -6.90  -4.42  -624.230463    2      1      
iter:  18  07:32:09  -7.40  -4.88  -624.230486    2      1      

Converged after 18 iterations.

Dipole moment: (-59.250680, -28.268813, -0.530191) |e|*Ang

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

Kinetic:       +208.366040
Potential:     -413.397306
External:        +0.000000
XC:            -430.999611
Entropy (-ST):   -1.380393
Local:          +12.490589
--------------------------
Free energy:   -624.920683
Extrapolated:  -624.230486

Fermi level: -5.36729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.27512    0.06325
  0   316     -5.23986    0.04856
  0   317     -5.22861    0.04443
  0   318     -5.18629    0.03125

  1   315     -5.51423    0.36131
  1   316     -5.47141    0.32848
  1   317     -5.46869    0.32614
  1   318     -5.38958    0.24689



Forces in eV/Ang:
  0 O     0.00000   -0.00922    0.75885
  1 Mo   -0.00000    0.06545   -3.08096
  2 Mo    0.00000   -0.00011    2.36008
  3 O     2.46957    0.00228   -0.42000
  4 O    -2.46957    0.00228   -0.42000
  5 O     0.00000   -0.02515    2.49210
  6 O    -0.00000    0.00129   -3.05960
  7 Mo    0.00000   -0.18950   -0.00737
  8 Mo   -0.00000    0.13575    0.29819
  9 O     2.61696    0.07179   -0.21802
 10 O    -2.61696    0.07179   -0.21802
 11 O     0.00000   -0.01008    2.20064
 12 O     0.00000   -0.03156   -0.03043
 13 Mo   -0.00000    0.09114   -0.00730
 14 Mo    0.00000   -0.01211   -0.03826
 15 O     0.01452    0.01781   -0.00882
 16 O    -0.01452    0.01781   -0.00882
 17 O     0.00000   -0.17687    0.55803
 18 O     0.00000    0.00512    0.06487
 19 Mo    0.00000   -0.04288    0.01252
 20 Mo    0.00000   -0.94455   -4.77396
 21 O     0.07272    0.02430    0.37384
 22 O    -0.07272    0.02430    0.37384
 23 O     0.00000   -0.28105    0.07433
 24 O    -0.00000    0.00743    0.78288
 25 Mo    0.00000   -0.01195   -3.07769
 26 Mo    0.00000   -0.00018    2.35192
 27 O     2.47460   -0.00383   -0.41867
 28 O    -2.47460   -0.00383   -0.41867
 29 O     0.00000   -0.00097    2.41450
 30 O     0.00000   -0.01231   -3.02669
 31 Mo   -0.00000    0.20767    0.02599
 32 Mo    0.00000   -0.16492    0.19817
 33 O     2.63901   -0.04007   -0.20629
 34 O    -2.63901   -0.04007   -0.20629
 35 O    -0.00000    0.07974    2.22656
 36 O    -0.00000    0.12460   -0.07693
 37 Mo   -0.00000    0.05988   -0.08281
 38 Mo    0.00000   -0.02178    0.09860
 39 O     0.02601    0.00002    0.00183
 40 O    -0.02601    0.00002    0.00183
 41 O    -0.00000    0.04280   -0.09430
 42 O    -0.00000    0.04520   -0.12209
 43 Mo   -0.00000    0.24198   -0.40555
 44 Mo    0.00000   -0.04192   -1.95054
 45 O    -0.29996    0.03792    0.67395
 46 O     0.29996    0.03792    0.67395
 47 O     0.00000   -0.15675    0.12918
 48 O     0.00000   -0.00357    0.81656
 49 Mo    0.00000   -0.02589   -3.07524
 50 Mo    0.00000   -0.00001    2.32936
 51 O     2.46328    0.00158   -0.42381
 52 O    -2.46328    0.00158   -0.42381
 53 O     0.00000   -0.02207    2.20316
 54 O    -0.00000    0.00788   -3.00029
 55 Mo    0.00000   -0.00705    0.20694
 56 Mo   -0.00000    0.08122   -1.05139
 57 O     2.55357   -0.04143   -0.23530
 58 O    -2.55357   -0.04143   -0.23530
 59 O     0.00000   -0.14845    2.22152
 60 O     0.00000   -0.05823   -0.00526
 61 Mo    0.00000   -0.04505    0.09482
 62 Mo    0.00000    0.00498    0.02975
 63 O    -0.00059    0.01684   -0.00659
 64 O     0.00059    0.01684   -0.00659
 65 O     0.00000   -0.05061   -0.15803
 66 O    -0.00000    0.04466   -0.04920
 67 Mo    0.00000   -0.06469   -0.46615
 68 Mo    0.00000   -0.01644    0.39268
 69 O    -0.05658   -0.34822    0.60362
 70 O     0.05658   -0.34822    0.60362
 71 O    -0.00000    0.16908    0.18080
 72 N    -0.00000    1.53648    1.69009
 73 O    -0.00000    0.15838    1.50547

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    1.436130   24.830640    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.396723   25.593656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:55  -2.52   +inf  -624.382538    3      1      
iter:   2  08:10:43  -2.82  -2.74  -625.967915    4      1      
iter:   3  08:13:32  -3.14  -1.98  -624.375759    4      1      
iter:   4  08:16:20  -3.70  -2.72  -624.315609    3      1      
iter:   5  08:19:08  -4.20  -3.37  -624.311068    3      1      
iter:   6  08:21:56  -4.14  -3.52  -624.312686    3      1      
iter:   7  08:24:44  -4.71  -3.44  -624.310394    2      1      
iter:   8  08:27:32  -4.68  -3.71  -624.307169    3      1      
iter:   9  08:30:20  -4.98  -3.62  -624.309181    2      1      
iter:  10  08:33:09  -4.87  -3.75  -624.310995    3      1      
iter:  11  08:35:57  -5.07  -3.61  -624.307721    3      1      
iter:  12  08:38:45  -5.67  -3.93  -624.308620    2      1      
iter:  13  08:41:33  -5.66  -4.31  -624.309372    2      1      
iter:  14  08:44:21  -6.09  -4.14  -624.308376    2      1      
iter:  15  08:47:09  -6.42  -4.41  -624.309043    2      1      
iter:  16  08:49:57  -6.59  -4.36  -624.308447    2      1      
iter:  17  08:52:46  -7.07  -4.55  -624.308703    2      1      
iter:  18  08:55:34  -7.24  -4.73  -624.308615    2      1      
iter:  19  08:58:22  -6.98  -4.92  -624.308681    2      1      
iter:  20  09:01:10  -6.96  -4.96  -624.308686    2      1      
iter:  21  09:03:58  -7.22  -5.03  -624.308527    2      1      
iter:  22  09:06:46  -7.71  -4.98  -624.308689    2      1      

Converged after 22 iterations.

Dipole moment: (-59.250454, -28.267109, -0.519883) |e|*Ang

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

Kinetic:       +207.444133
Potential:     -412.709046
External:        +0.000000
XC:            -430.854464
Entropy (-ST):   -1.382210
Local:          +12.501793
--------------------------
Free energy:   -624.999794
Extrapolated:  -624.308689

Fermi level: -5.35767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.26618    0.06356
  0   316     -5.23006    0.04849
  0   317     -5.21914    0.04448
  0   318     -5.17683    0.03130

  1   315     -5.50449    0.36124
  1   316     -5.46229    0.32891
  1   317     -5.45903    0.32611
  1   318     -5.37980    0.24672



Forces in eV/Ang:
  0 O     0.00000   -0.00921    0.75876
  1 Mo   -0.00000    0.06551   -3.08131
  2 Mo    0.00000   -0.00007    2.35886
  3 O     2.46909    0.00225   -0.42021
  4 O    -2.46909    0.00225   -0.42021
  5 O     0.00000   -0.02514    2.49166
  6 O    -0.00000    0.00148   -3.05958
  7 Mo    0.00000   -0.18969   -0.00778
  8 Mo   -0.00000    0.13585    0.29777
  9 O     2.61682    0.07190   -0.21812
 10 O    -2.61682    0.07190   -0.21812
 11 O     0.00000   -0.01010    2.20089
 12 O     0.00000   -0.03076   -0.03102
 13 Mo   -0.00000    0.08896   -0.01015
 14 Mo    0.00000   -0.01131   -0.04030
 15 O     0.01512    0.01813   -0.00906
 16 O    -0.01512    0.01813   -0.00906
 17 O     0.00000   -0.18340    0.58218
 18 O     0.00000    0.00522    0.06299
 19 Mo    0.00000   -0.04571    0.01676
 20 Mo    0.00000   -0.80861   -4.23302
 21 O     0.08115    0.02813    0.37318
 22 O    -0.08115    0.02813    0.37318
 23 O     0.00000   -0.27844    0.07724
 24 O    -0.00000    0.00740    0.78285
 25 Mo    0.00000   -0.01203   -3.07802
 26 Mo    0.00000   -0.00022    2.35077
 27 O     2.47407   -0.00384   -0.41887
 28 O    -2.47407   -0.00384   -0.41887
 29 O     0.00000   -0.00101    2.41437
 30 O     0.00000   -0.01230   -3.02667
 31 Mo   -0.00000    0.20748    0.02525
 32 Mo    0.00000   -0.16470    0.19779
 33 O     2.63886   -0.04017   -0.20637
 34 O    -2.63886   -0.04017   -0.20637
 35 O    -0.00000    0.07971    2.22623
 36 O    -0.00000    0.12511   -0.07599
 37 Mo   -0.00000    0.06535   -0.09005
 38 Mo    0.00000   -0.02151    0.09579
 39 O     0.02639   -0.00039    0.00162
 40 O    -0.02639   -0.00039    0.00162
 41 O    -0.00000    0.04302   -0.09229
 42 O    -0.00000    0.04305   -0.11944
 43 Mo   -0.00000    0.23760   -0.41433
 44 Mo    0.00000    0.00375   -1.99189
 45 O    -0.30016    0.03770    0.68102
 46 O     0.30016    0.03770    0.68102
 47 O     0.00000   -0.15265    0.13469
 48 O     0.00000   -0.00360    0.81655
 49 Mo    0.00000   -0.02584   -3.07554
 50 Mo    0.00000    0.00000    2.32822
 51 O     2.46279    0.00161   -0.42406
 52 O    -2.46279    0.00161   -0.42406
 53 O     0.00000   -0.02209    2.20291
 54 O    -0.00000    0.00784   -3.00047
 55 Mo    0.00000   -0.00687    0.20664
 56 Mo   -0.00000    0.08107   -1.05147
 57 O     2.55342   -0.04135   -0.23544
 58 O    -2.55342   -0.04135   -0.23544
 59 O     0.00000   -0.14839    2.22163
 60 O     0.00000   -0.05856   -0.00545
 61 Mo    0.00000   -0.04596    0.09396
 62 Mo    0.00000    0.00394    0.02636
 63 O    -0.00066    0.01702   -0.00675
 64 O     0.00066    0.01702   -0.00675
 65 O     0.00000   -0.04507   -0.16109
 66 O    -0.00000    0.04400   -0.04658
 67 Mo    0.00000   -0.06854   -0.46530
 68 Mo    0.00000   -0.04178    0.40953
 69 O    -0.05212   -0.34483    0.60302
 70 O     0.05212   -0.34483    0.60302
 71 O    -0.00000    0.17172    0.18113
 72 N    -0.00000    1.42565    1.22449
 73 O    -0.00000    0.11827    1.45293

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    1.464873   24.841335    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.411586   25.612638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  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  -2.44   +inf  -624.428087    3      1      
iter:   2  09:27:59  -2.97  -2.84  -625.158976    4      1      
iter:   3  09:30:47  -3.32  -2.15  -624.450585    3      1      
iter:   4  09:33:35  -3.81  -2.74  -624.386549    3      1      
iter:   5  09:36:23  -4.21  -3.53  -624.383741    3      1      
iter:   6  09:39:11  -4.18  -3.46  -624.387619    3      1      
iter:   7  09:42:00  -4.70  -3.44  -624.384543    2      1      
iter:   8  09:44:48  -4.63  -3.72  -624.381995    3      1      
iter:   9  09:47:36  -4.80  -3.61  -624.383678    2      1      
iter:  10  09:50:24  -4.86  -3.88  -624.385044    3      1      
iter:  11  09:53:12  -5.30  -3.78  -624.383090    3      1      
iter:  12  09:56:00  -5.87  -4.01  -624.383688    2      1      
iter:  13  09:58:48  -5.51  -4.23  -624.383963    2      1      
iter:  14  10:01:36  -6.13  -4.35  -624.383525    2      1      
iter:  15  10:04:24  -6.54  -4.53  -624.384152    2      1      
iter:  16  10:07:12  -6.60  -4.30  -624.383401    2      1      
iter:  17  10:10:01  -7.13  -4.49  -624.383733    2      1      
iter:  18  10:12:49  -7.10  -4.67  -624.383534    2      1      
iter:  19  10:15:38  -6.62  -4.80  -624.383666    2      1      
iter:  20  10:18:26  -7.22  -5.09  -624.383608    2      1      
iter:  21  10:21:14  -7.57  -5.17  -624.383681    2      1      

Converged after 21 iterations.

Dipole moment: (-59.250223, -28.267378, -0.505607) |e|*Ang

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

Kinetic:       +206.428712
Potential:     -411.926243
External:        +0.000000
XC:            -430.708945
Entropy (-ST):   -1.384612
Local:          +12.515102
--------------------------
Free energy:   -625.075987
Extrapolated:  -624.383681

Fermi level: -5.34378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.25286    0.06381
  0   316     -5.21625    0.04852
  0   317     -5.20548    0.04456
  0   318     -5.16314    0.03135

  1   315     -5.49031    0.36104
  1   316     -5.44904    0.32945
  1   317     -5.44521    0.32616
  1   318     -5.36599    0.24680



Forces in eV/Ang:
  0 O     0.00000   -0.00919    0.75819
  1 Mo   -0.00000    0.06562   -3.08045
  2 Mo    0.00000   -0.00001    2.35907
  3 O     2.46938    0.00221   -0.42015
  4 O    -2.46938    0.00221   -0.42015
  5 O     0.00000   -0.02514    2.49147
  6 O    -0.00000    0.00173   -3.05933
  7 Mo    0.00000   -0.18990   -0.00759
  8 Mo   -0.00000    0.13601    0.29789
  9 O     2.61684    0.07200   -0.21805
 10 O    -2.61684    0.07200   -0.21805
 11 O     0.00000   -0.01010    2.20172
 12 O     0.00000   -0.02988   -0.03140
 13 Mo   -0.00000    0.08662   -0.01181
 14 Mo    0.00000   -0.01030   -0.04108
 15 O     0.01552    0.01846   -0.00857
 16 O    -0.01552    0.01846   -0.00857
 17 O     0.00000   -0.19012    0.60858
 18 O     0.00000    0.00519    0.06111
 19 Mo    0.00000   -0.04920    0.01890
 20 Mo    0.00000   -0.64559   -3.59472
 21 O     0.08880    0.03577    0.36907
 22 O    -0.08880    0.03577    0.36907
 23 O     0.00000   -0.27437    0.08262
 24 O    -0.00000    0.00737    0.78236
 25 Mo    0.00000   -0.01214   -3.07714
 26 Mo    0.00000   -0.00028    2.35108
 27 O     2.47428   -0.00384   -0.41882
 28 O    -2.47428   -0.00384   -0.41882
 29 O     0.00000   -0.00098    2.41444
 30 O     0.00000   -0.01232   -3.02641
 31 Mo   -0.00000    0.20720    0.02507
 32 Mo    0.00000   -0.16444    0.19789
 33 O     2.63885   -0.04031   -0.20629
 34 O    -2.63885   -0.04031   -0.20629
 35 O    -0.00000    0.07972    2.22626
 36 O    -0.00000    0.12559   -0.07474
 37 Mo   -0.00000    0.07161   -0.09534
 38 Mo    0.00000   -0.02140    0.09343
 39 O     0.02652   -0.00094    0.00189
 40 O    -0.02652   -0.00094    0.00189
 41 O    -0.00000    0.04328   -0.09251
 42 O    -0.00000    0.04068   -0.11510
 43 Mo   -0.00000    0.23343   -0.42640
 44 Mo   -0.00000    0.04829   -2.04588
 45 O    -0.29949    0.04076    0.68563
 46 O     0.29949    0.04076    0.68563
 47 O     0.00000   -0.14829    0.14057
 48 O     0.00000   -0.00364    0.81606
 49 Mo    0.00000   -0.02580   -3.07461
 50 Mo    0.00000    0.00001    2.32854
 51 O     2.46306    0.00164   -0.42405
 52 O    -2.46306    0.00164   -0.42405
 53 O     0.00000   -0.02215    2.20286
 54 O    -0.00000    0.00779   -3.00044
 55 Mo    0.00000   -0.00662    0.20691
 56 Mo   -0.00000    0.08085   -1.05104
 57 O     2.55343   -0.04125   -0.23537
 58 O    -2.55343   -0.04125   -0.23537
 59 O     0.00000   -0.14836    2.22218
 60 O     0.00000   -0.05898   -0.00544
 61 Mo    0.00000   -0.04729    0.09355
 62 Mo    0.00000    0.00294    0.02356
 63 O    -0.00072    0.01728   -0.00661
 64 O     0.00072    0.01728   -0.00661
 65 O     0.00000   -0.03870   -0.16261
 66 O    -0.00000    0.04335   -0.04290
 67 Mo    0.00000   -0.07405   -0.46719
 68 Mo    0.00000   -0.06784    0.43467
 69 O    -0.04778   -0.34208    0.59956
 70 O     0.04778   -0.34208    0.59956
 71 O    -0.00000    0.17485    0.18179
 72 N    -0.00000    1.15273    0.61211
 73 O    -0.00000    0.16985    1.42521

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    1.496415   24.851267    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.430208   25.634502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:42:23  -2.32   +inf  -624.579278    3      1      
iter:   2  10:45:11  -2.61  -2.61  -627.101731    3      1      
iter:   3  10:47:59  -2.91  -1.89  -624.637928    4      1      
iter:   4  10:50:47  -3.49  -2.49  -624.471626    3      1      
iter:   5  10:53:35  -4.01  -3.13  -624.464119    3      1      
iter:   6  10:56:23  -3.95  -3.26  -624.463706    3      1      
iter:   7  10:59:11  -4.40  -3.22  -624.456687    3      1      
iter:   8  11:01:58  -4.36  -3.55  -624.452080    3      1      
iter:   9  11:04:47  -4.89  -3.53  -624.455892    2      1      
iter:  10  11:07:35  -4.77  -3.56  -624.458090    3      1      
iter:  11  11:10:23  -4.80  -3.44  -624.451872    3      1      
iter:  12  11:13:11  -5.26  -3.58  -624.453959    2      1      
iter:  13  11:15:59  -5.43  -4.13  -624.454952    2      1      
iter:  14  11:18:48  -5.74  -3.89  -624.452958    2      1      
iter:  15  11:21:36  -6.03  -4.10  -624.454140    2      1      
iter:  16  11:24:25  -6.38  -4.25  -624.453686    2      1      
iter:  17  11:27:13  -6.69  -4.45  -624.453852    2      1      
iter:  18  11:30:01  -6.74  -4.59  -624.453831    2      1      
iter:  19  11:32:49  -6.64  -4.66  -624.453849    2      1      
iter:  20  11:35:37  -6.59  -4.66  -624.453194    2      1      
iter:  21  11:38:25  -7.11  -4.26  -624.453786    2      1      
iter:  22  11:41:14  -7.26  -4.79  -624.453893    2      1      
iter:  23  11:44:02  -7.48  -4.68  -624.453797    2      1      

Converged after 23 iterations.

Dipole moment: (-59.250032, -28.266858, -0.496173) |e|*Ang

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

Kinetic:       +205.050946
Potential:     -410.847170
External:        +0.000000
XC:            -430.491120
Entropy (-ST):   -1.386867
Local:          +12.526981
--------------------------
Free energy:   -625.147230
Extrapolated:  -624.453797

Fermi level: -5.33490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.24479    0.06419
  0   316     -5.20726    0.04848
  0   317     -5.19685    0.04465
  0   318     -5.15454    0.03142

  1   315     -5.48126    0.36093
  1   316     -5.44060    0.32983
  1   317     -5.43623    0.32608
  1   318     -5.35698    0.24665



Forces in eV/Ang:
  0 O     0.00000   -0.00919    0.75773
  1 Mo   -0.00000    0.06568   -3.08029
  2 Mo    0.00000    0.00004    2.35875
  3 O     2.46930    0.00216   -0.42015
  4 O    -2.46930    0.00216   -0.42015
  5 O     0.00000   -0.02517    2.49143
  6 O    -0.00000    0.00198   -3.05899
  7 Mo    0.00000   -0.19023   -0.00762
  8 Mo   -0.00000    0.13617    0.29785
  9 O     2.61666    0.07214   -0.21802
 10 O    -2.61666    0.07214   -0.21802
 11 O     0.00000   -0.01007    2.20236
 12 O     0.00000   -0.02890   -0.03221
 13 Mo   -0.00000    0.08447   -0.01412
 14 Mo    0.00000   -0.00920   -0.04212
 15 O     0.01605    0.01883   -0.00842
 16 O    -0.01605    0.01883   -0.00842
 17 O     0.00000   -0.19734    0.63330
 18 O     0.00000    0.00448    0.05798
 19 Mo    0.00000   -0.05029    0.02655
 20 Mo    0.00000   -0.45210   -2.94368
 21 O     0.09091    0.04515    0.36862
 22 O    -0.09091    0.04515    0.36862
 23 O     0.00000   -0.27194    0.08813
 24 O    -0.00000    0.00733    0.78192
 25 Mo    0.00000   -0.01220   -3.07694
 26 Mo    0.00000   -0.00034    2.35088
 27 O     2.47413   -0.00384   -0.41881
 28 O    -2.47413   -0.00384   -0.41881
 29 O     0.00000   -0.00092    2.41464
 30 O     0.00000   -0.01233   -3.02611
 31 Mo   -0.00000    0.20702    0.02467
 32 Mo    0.00000   -0.16414    0.19790
 33 O     2.63863   -0.04044   -0.20620
 34 O    -2.63863   -0.04044   -0.20620
 35 O    -0.00000    0.07978    2.22628
 36 O    -0.00000    0.12606   -0.07385
 37 Mo   -0.00000    0.07703   -0.10138
 38 Mo    0.00000   -0.02119    0.09030
 39 O     0.02674   -0.00138    0.00184
 40 O    -0.02674   -0.00138    0.00184
 41 O    -0.00000    0.04472   -0.09210
 42 O    -0.00000    0.03897   -0.11059
 43 Mo   -0.00000    0.22634   -0.43437
 44 Mo   -0.00000    0.09065   -2.09402
 45 O    -0.29558    0.04486    0.68417
 46 O     0.29558    0.04486    0.68417
 47 O     0.00000   -0.14330    0.14663
 48 O     0.00000   -0.00367    0.81563
 49 Mo    0.00000   -0.02575   -3.07437
 50 Mo    0.00000    0.00004    2.32838
 51 O     2.46295    0.00167   -0.42412
 52 O    -2.46295    0.00167   -0.42412
 53 O     0.00000   -0.02223    2.20296
 54 O    -0.00000    0.00774   -3.00034
 55 Mo    0.00000   -0.00636    0.20709
 56 Mo   -0.00000    0.08064   -1.05078
 57 O     2.55319   -0.04116   -0.23535
 58 O    -2.55319   -0.04116   -0.23535
 59 O     0.00000   -0.14838    2.22268
 60 O     0.00000   -0.05942   -0.00621
 61 Mo    0.00000   -0.04926    0.09348
 62 Mo    0.00000    0.00186    0.01966
 63 O    -0.00053    0.01735   -0.00669
 64 O     0.00053    0.01735   -0.00669
 65 O     0.00000   -0.03195   -0.16535
 66 O    -0.00000    0.04249   -0.03886
 67 Mo    0.00000   -0.08059   -0.46625
 68 Mo    0.00000   -0.10169    0.47180
 69 O    -0.04352   -0.33883    0.59608
 70 O     0.04352   -0.33883    0.59608
 71 O    -0.00000    0.17944    0.18273
 72 N    -0.00000    1.05128    0.15191
 73 O    -0.00000    0.07193    1.33100

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    1.531956   24.861903    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.449808   25.657161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:23  -2.28   +inf  -624.571715    3      1      
iter:   2  12:07:11  -2.83  -2.77  -625.530327    4      1      
iter:   3  12:09:59  -3.15  -2.10  -624.612734    3      1      
iter:   4  12:12:48  -3.61  -2.65  -624.517456    3      1      
iter:   5  12:15:36  -4.00  -3.42  -624.512404    3      1      
iter:   6  12:18:24  -3.99  -3.35  -624.516761    3      1      
iter:   7  12:21:12  -4.60  -3.38  -624.513321    2      1      
iter:   8  12:24:01  -4.55  -3.62  -624.510106    3      1      
iter:   9  12:26:49  -4.71  -3.48  -624.511923    2      1      
iter:  10  12:29:37  -4.67  -3.69  -624.514659    3      1      
iter:  11  12:32:26  -4.99  -3.57  -624.511447    3      1      
iter:  12  12:35:14  -5.59  -3.99  -624.511917    2      1      
iter:  13  12:38:02  -5.38  -4.15  -624.513327    2      1      
iter:  14  12:40:50  -5.79  -3.94  -624.510822    2      1      
iter:  15  12:43:38  -5.99  -3.85  -624.512125    2      1      
iter:  16  12:46:26  -6.34  -4.51  -624.512067    2      1      
iter:  17  12:49:15  -6.52  -4.48  -624.512289    2      1      
iter:  18  12:52:03  -6.85  -4.46  -624.511994    2      1      
iter:  19  12:54:51  -7.16  -4.83  -624.512107    2      1      
iter:  20  12:57:39  -7.39  -4.77  -624.511984    2      1      
iter:  21  13:00:27  -7.83  -5.13  -624.512038    2      1      

Converged after 21 iterations.

Dipole moment: (-59.249711, -28.269454, -0.481581) |e|*Ang

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

Kinetic:       +203.832718
Potential:     -409.885534
External:        +0.000000
XC:            -430.298548
Entropy (-ST):   -1.389666
Local:          +12.534159
--------------------------
Free energy:   -625.206871
Extrapolated:  -624.512038

Fermi level: -5.32076

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.23146    0.06455
  0   316     -5.19323    0.04852
  0   317     -5.18308    0.04478
  0   318     -5.14075    0.03152

  1   315     -5.46681    0.36071
  1   316     -5.42698    0.33027
  1   317     -5.42222    0.32619
  1   318     -5.34291    0.24673



Forces in eV/Ang:
  0 O     0.00000   -0.00917    0.75691
  1 Mo   -0.00000    0.06580   -3.07986
  2 Mo    0.00000    0.00011    2.35866
  3 O     2.46960    0.00211   -0.42023
  4 O    -2.46960    0.00211   -0.42023
  5 O     0.00000   -0.02518    2.49116
  6 O    -0.00000    0.00227   -3.05910
  7 Mo    0.00000   -0.19060   -0.00753
  8 Mo   -0.00000    0.13637    0.29786
  9 O     2.61684    0.07228   -0.21805
 10 O    -2.61684    0.07228   -0.21805
 11 O     0.00000   -0.01006    2.20366
 12 O     0.00000   -0.02799   -0.03277
 13 Mo   -0.00000    0.08205   -0.01544
 14 Mo    0.00000   -0.00800   -0.04242
 15 O     0.01649    0.01925   -0.00764
 16 O    -0.01649    0.01925   -0.00764
 17 O     0.00000   -0.20490    0.66010
 18 O     0.00000    0.00354    0.05506
 19 Mo    0.00000   -0.05241    0.02867
 20 Mo    0.00000   -0.21074   -2.27410
 21 O     0.09016    0.05924    0.36414
 22 O    -0.09016    0.05924    0.36414
 23 O     0.00000   -0.26724    0.09457
 24 O    -0.00000    0.00729    0.78116
 25 Mo    0.00000   -0.01231   -3.07649
 26 Mo    0.00000   -0.00042    2.35093
 27 O     2.47435   -0.00385   -0.41889
 28 O    -2.47435   -0.00385   -0.41889
 29 O     0.00000   -0.00091    2.41464
 30 O     0.00000   -0.01237   -3.02627
 31 Mo   -0.00000    0.20672    0.02433
 32 Mo    0.00000   -0.16381    0.19784
 33 O     2.63875   -0.04061   -0.20618
 34 O    -2.63875   -0.04061   -0.20618
 35 O    -0.00000    0.07981    2.22681
 36 O    -0.00000    0.12652   -0.07248
 37 Mo   -0.00000    0.08345   -0.10540
 38 Mo    0.00000   -0.02117    0.08769
 39 O     0.02675   -0.00199    0.00210
 40 O    -0.02675   -0.00199    0.00210
 41 O    -0.00000    0.04703   -0.09254
 42 O    -0.00000    0.03707   -0.10556
 43 Mo   -0.00000    0.21849   -0.44632
 44 Mo   -0.00000    0.13233   -2.14971
 45 O    -0.28815    0.05309    0.67802
 46 O     0.28815    0.05309    0.67802
 47 O     0.00000   -0.13759    0.15329
 48 O     0.00000   -0.00372    0.81488
 49 Mo    0.00000   -0.02571   -3.07386
 50 Mo    0.00000    0.00006    2.32846
 51 O     2.46323    0.00170   -0.42426
 52 O    -2.46323    0.00170   -0.42426
 53 O     0.00000   -0.02230    2.20286
 54 O    -0.00000    0.00772   -3.00076
 55 Mo    0.00000   -0.00602    0.20728
 56 Mo   -0.00000    0.08039   -1.05045
 57 O     2.55333   -0.04106   -0.23538
 58 O    -2.55333   -0.04106   -0.23538
 59 O     0.00000   -0.14835    2.22375
 60 O     0.00000   -0.05977   -0.00625
 61 Mo    0.00000   -0.05166    0.09372
 62 Mo    0.00000    0.00081    0.01587
 63 O    -0.00044    0.01751   -0.00635
 64 O     0.00044    0.01751   -0.00635
 65 O     0.00000   -0.02379   -0.16721
 66 O    -0.00000    0.04165   -0.03400
 67 Mo    0.00000   -0.08787   -0.46823
 68 Mo    0.00000   -0.14115    0.50730
 69 O    -0.04026   -0.33554    0.59091
 70 O     0.04026   -0.33554    0.59091
 71 O    -0.00000    0.18403    0.18347
 72 N    -0.00000    0.67687   -0.41798
 73 O    -0.00000    0.12579    1.21246

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 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    1.568468   24.871235    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.473088   25.682310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  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  -2.18   +inf  -624.775170    3      1      
iter:   2  13:29:12  -2.39  -2.48  -629.057175    35     1      
iter:   3  13:32:00  -2.66  -1.77  -624.913788    4      1      
iter:   4  13:34:48  -3.25  -2.34  -624.597468    3      1      
iter:   5  13:37:37  -3.79  -2.94  -624.589360    3      1      
iter:   6  13:40:26  -3.72  -3.00  -624.583467    3      1      
iter:   7  13:43:14  -4.12  -2.96  -624.561212    3      1      
iter:   8  13:46:02  -3.97  -3.36  -624.553982    3      1      
iter:   9  13:48:51  -4.58  -3.35  -624.562026    3      1      
iter:  10  13:51:39  -4.62  -3.36  -624.557080    3      1      
iter:  11  13:54:27  -4.69  -3.58  -624.555168    3      1      
iter:  12  13:57:15  -4.98  -3.88  -624.555589    2      1      
iter:  13  14:00:04  -5.20  -3.98  -624.557586    2      1      
iter:  14  14:02:52  -5.35  -3.67  -624.553503    2      1      
iter:  15  14:05:40  -5.44  -3.58  -624.555351    2      1      
iter:  16  14:08:29  -5.67  -4.23  -624.555690    3      1      
iter:  17  14:11:16  -5.95  -4.12  -624.556228    2      1      
iter:  18  14:14:05  -6.34  -4.10  -624.555455    2      1      
iter:  19  14:16:53  -6.60  -4.56  -624.555835    2      1      
iter:  20  14:19:41  -6.53  -4.32  -624.555654    2      1      
iter:  21  14:22:29  -6.67  -4.49  -624.555455    2      1      
iter:  22  14:25:17  -6.88  -4.82  -624.555600    2      1      
iter:  23  14:28:05  -7.06  -4.70  -624.555476    2      1      
iter:  24  14:30:53  -7.74  -5.06  -624.555412    2      1      

Converged after 24 iterations.

Dipole moment: (-59.249424, -28.270715, -0.475033) |e|*Ang

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

Kinetic:       +202.297267
Potential:     -408.685641
External:        +0.000000
XC:            -430.018235
Entropy (-ST):   -1.392358
Local:          +12.547376
--------------------------
Free energy:   -625.251591
Extrapolated:  -624.555412

Fermi level: -5.31427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22580    0.06494
  0   316     -5.18696    0.04860
  0   317     -5.17705    0.04495
  0   318     -5.13476    0.03166

  1   315     -5.46010    0.36056
  1   316     -5.42048    0.33026
  1   317     -5.41586    0.32630
  1   318     -5.33656    0.24689



Forces in eV/Ang:
  0 O     0.00000   -0.00917    0.75673
  1 Mo   -0.00000    0.06593   -3.07919
  2 Mo    0.00000    0.00017    2.35858
  3 O     2.47017    0.00206   -0.42011
  4 O    -2.47017    0.00206   -0.42011
  5 O     0.00000   -0.02520    2.49122
  6 O    -0.00000    0.00251   -3.05821
  7 Mo    0.00000   -0.19097   -0.00701
  8 Mo   -0.00000    0.13649    0.29866
  9 O     2.61673    0.07246   -0.21758
 10 O    -2.61673    0.07246   -0.21758
 11 O     0.00000   -0.01004    2.20455
 12 O     0.00000   -0.02717   -0.03365
 13 Mo   -0.00000    0.07979   -0.01755
 14 Mo    0.00000   -0.00667   -0.04278
 15 O     0.01668    0.01955   -0.00754
 16 O    -0.01668    0.01955   -0.00754
 17 O     0.00000   -0.21229    0.68308
 18 O     0.00000    0.00242    0.05097
 19 Mo    0.00000   -0.05145    0.03293
 20 Mo   -0.00000    0.06071   -1.65924
 21 O     0.08112    0.07454    0.36184
 22 O    -0.08112    0.07454    0.36184
 23 O     0.00000   -0.26363    0.09775
 24 O    -0.00000    0.00725    0.78100
 25 Mo    0.00000   -0.01235   -3.07575
 26 Mo    0.00000   -0.00049    2.35099
 27 O     2.47483   -0.00385   -0.41877
 28 O    -2.47483   -0.00385   -0.41877
 29 O     0.00000   -0.00089    2.41492
 30 O     0.00000   -0.01241   -3.02550
 31 Mo   -0.00000    0.20650    0.02445
 32 Mo    0.00000   -0.16346    0.19842
 33 O     2.63860   -0.04074   -0.20572
 34 O    -2.63860   -0.04074   -0.20572
 35 O    -0.00000    0.07978    2.22698
 36 O    -0.00000    0.12700   -0.07139
 37 Mo   -0.00000    0.08883   -0.11041
 38 Mo    0.00000   -0.02137    0.08522
 39 O     0.02659   -0.00234    0.00175
 40 O    -0.02659   -0.00234    0.00175
 41 O    -0.00000    0.05061   -0.08980
 42 O    -0.00000    0.03595   -0.10217
 43 Mo   -0.00000    0.20731   -0.45440
 44 Mo   -0.00000    0.16293   -2.18607
 45 O    -0.27795    0.05908    0.66215
 46 O     0.27795    0.05908    0.66215
 47 O     0.00000   -0.13059    0.15875
 48 O     0.00000   -0.00375    0.81476
 49 Mo    0.00000   -0.02574   -3.07305
 50 Mo    0.00000    0.00009    2.32858
 51 O     2.46377    0.00172   -0.42423
 52 O    -2.46377    0.00172   -0.42423
 53 O     0.00000   -0.02237    2.20303
 54 O    -0.00000    0.00773   -3.00023
 55 Mo    0.00000   -0.00573    0.20794
 56 Mo   -0.00000    0.08023   -1.04941
 57 O     2.55312   -0.04101   -0.23495
 58 O    -2.55312   -0.04101   -0.23495
 59 O     0.00000   -0.14828    2.22445
 60 O     0.00000   -0.06002   -0.00668
 61 Mo    0.00000   -0.05444    0.09374
 62 Mo    0.00000    0.00002    0.01175
 63 O    -0.00047    0.01744   -0.00649
 64 O     0.00047    0.01744   -0.00649
 65 O     0.00000   -0.01437   -0.17018
 66 O    -0.00000    0.04066   -0.02943
 67 Mo    0.00000   -0.09473   -0.46660
 68 Mo    0.00000   -0.18774    0.54005
 69 O    -0.03720   -0.33150    0.58615
 70 O     0.03720   -0.33150    0.58615
 71 O    -0.00000    0.18827    0.18312
 72 N    -0.00000    0.56961   -0.74499
 73 O     0.00000   -0.09127    0.92297

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  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    1.607427   24.880298    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.494234   25.705917    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:56  -2.21   +inf  -624.796979    3      1      
iter:   2  14:42:44  -2.35  -2.48  -629.938369    37     1      
iter:   3  14:45:32  -2.67  -1.73  -624.795003    4      1      
iter:   4  14:48:20  -3.20  -2.43  -624.602566    3      1      
iter:   5  14:51:09  -3.76  -3.13  -624.601911    3      1      
iter:   6  14:53:57  -3.83  -3.10  -624.602638    3      1      
iter:   7  14:56:45  -4.19  -3.06  -624.586146    3      1      
iter:   8  14:59:34  -4.08  -3.41  -624.579753    3      1      
iter:   9  15:02:22  -4.43  -3.45  -624.583228    3      1      
iter:  10  15:05:10  -4.48  -3.65  -624.585524    3      1      
iter:  11  15:07:58  -4.72  -3.45  -624.580678    2      1      
iter:  12  15:10:46  -5.21  -3.85  -624.580771    2      1      
iter:  13  15:13:34  -5.45  -4.03  -624.583192    3      1      
iter:  14  15:16:22  -5.46  -3.70  -624.581849    2      1      
iter:  15  15:19:10  -5.67  -4.08  -624.580638    2      1      
iter:  16  15:21:57  -6.01  -4.13  -624.581624    2      1      
iter:  17  15:24:45  -6.26  -4.25  -624.581423    2      1      
iter:  18  15:27:33  -6.45  -4.31  -624.581047    2      1      
iter:  19  15:30:21  -6.55  -4.50  -624.580897    2      1      
iter:  20  15:33:09  -6.48  -4.57  -624.581439    2      1      
iter:  21  15:35:57  -6.78  -4.40  -624.581112    2      1      
iter:  22  15:38:45  -7.27  -4.83  -624.581042    2      1      
iter:  23  15:41:33  -7.49  -4.99  -624.581143    2      1      

Converged after 23 iterations.

Dipole moment: (-59.249076, -28.276704, -0.460077) |e|*Ang

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

Kinetic:       +201.173806
Potential:     -407.794758
External:        +0.000000
XC:            -429.817585
Entropy (-ST):   -1.394950
Local:          +12.554868
--------------------------
Free energy:   -625.278618
Extrapolated:  -624.581143

Fermi level: -5.30007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21258    0.06538
  0   316     -5.17252    0.04852
  0   317     -5.16322    0.04508
  0   318     -5.12088    0.03174

  1   315     -5.44553    0.36031
  1   316     -5.40707    0.33093
  1   317     -5.40151    0.32617
  1   318     -5.32213    0.24663



Forces in eV/Ang:
  0 O     0.00000   -0.00918    0.75647
  1 Mo   -0.00000    0.06595   -3.07870
  2 Mo    0.00000    0.00025    2.35817
  3 O     2.47005    0.00201   -0.42020
  4 O    -2.47005    0.00201   -0.42020
  5 O     0.00000   -0.02522    2.49073
  6 O    -0.00000    0.00283   -3.05827
  7 Mo    0.00000   -0.19144   -0.00750
  8 Mo   -0.00000    0.13663    0.29841
  9 O     2.61660    0.07262   -0.21791
 10 O    -2.61660    0.07262   -0.21791
 11 O     0.00000   -0.01000    2.20535
 12 O     0.00000   -0.02644   -0.03521
 13 Mo   -0.00000    0.07725   -0.01955
 14 Mo    0.00000   -0.00542   -0.04335
 15 O     0.01726    0.01989   -0.00736
 16 O    -0.01726    0.01989   -0.00736
 17 O     0.00000   -0.21941    0.70483
 18 O     0.00000    0.00112    0.04746
 19 Mo    0.00000   -0.05255    0.03270
 20 Mo   -0.00000    0.34645   -1.07554
 21 O     0.07150    0.09330    0.35735
 22 O    -0.07150    0.09330    0.35735
 23 O     0.00000   -0.25891    0.10521
 24 O    -0.00000    0.00722    0.78078
 25 Mo    0.00000   -0.01238   -3.07525
 26 Mo    0.00000   -0.00059    2.35079
 27 O     2.47462   -0.00385   -0.41886
 28 O    -2.47462   -0.00385   -0.41886
 29 O     0.00000   -0.00087    2.41473
 30 O     0.00000   -0.01240   -3.02570
 31 Mo   -0.00000    0.20618    0.02352
 32 Mo    0.00000   -0.16298    0.19788
 33 O     2.63833   -0.04088   -0.20601
 34 O    -2.63833   -0.04088   -0.20601
 35 O    -0.00000    0.07984    2.22712
 36 O    -0.00000    0.12772   -0.07048
 37 Mo   -0.00000    0.09366   -0.11344
 38 Mo    0.00000   -0.02128    0.08221
 39 O     0.02658   -0.00277    0.00148
 40 O    -0.02658   -0.00277    0.00148
 41 O    -0.00000    0.05350   -0.09444
 42 O    -0.00000    0.03517   -0.09718
 43 Mo   -0.00000    0.19826   -0.46605
 44 Mo   -0.00000    0.19076   -2.24277
 45 O    -0.26248    0.06969    0.64300
 46 O     0.26248    0.06969    0.64300
 47 O     0.00000   -0.12442    0.16556
 48 O     0.00000   -0.00380    0.81454
 49 Mo    0.00000   -0.02566   -3.07243
 50 Mo    0.00000    0.00014    2.32845
 51 O     2.46362    0.00175   -0.42440
 52 O    -2.46362    0.00175   -0.42440
 53 O     0.00000   -0.02244    2.20271
 54 O    -0.00000    0.00767   -3.00069
 55 Mo    0.00000   -0.00533    0.20757
 56 Mo   -0.00000    0.07993   -1.04949
 57 O     2.55297   -0.04095   -0.23526
 58 O    -2.55297   -0.04095   -0.23526
 59 O     0.00000   -0.14826    2.22520
 60 O     0.00000   -0.06035   -0.00732
 61 Mo    0.00000   -0.05740    0.09312
 62 Mo    0.00000   -0.00111    0.00673
 63 O     0.00004    0.01743   -0.00656
 64 O    -0.00004    0.01743   -0.00656
 65 O     0.00000   -0.00458   -0.17289
 66 O    -0.00000    0.03970   -0.02372
 67 Mo    0.00000   -0.10344   -0.46997
 68 Mo    0.00000   -0.23608    0.57693
 69 O    -0.03445   -0.32719    0.58088
 70 O     0.03445   -0.32719    0.58088
 71 O    -0.00000    0.19369    0.18410
 72 N    -0.00000    0.25400   -1.07969
 73 O     0.00000   -0.06969    0.81592

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  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    1.644101   24.888395    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.516192   25.729674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:48  -2.21   +inf  -624.767569    3      1      
iter:   2  15:53:36  -2.47  -2.53  -628.268285    36     1      
iter:   3  15:56:24  -2.73  -1.82  -624.895588    4      1      
iter:   4  15:59:12  -3.28  -2.38  -624.624571    3      1      
iter:   5  16:02:00  -3.80  -2.97  -624.613329    3      1      
iter:   6  16:04:49  -3.73  -3.08  -624.609699    3      1      
iter:   7  16:07:37  -4.24  -3.03  -624.593453    3      1      
iter:   8  16:10:25  -4.12  -3.42  -624.587249    3      1      
iter:   9  16:13:13  -4.69  -3.39  -624.593234    2      1      
iter:  10  16:16:01  -4.68  -3.42  -624.591710    3      1      
iter:  11  16:18:49  -4.68  -3.51  -624.587046    3      1      
iter:  12  16:21:38  -4.99  -3.60  -624.588794    2      1      
iter:  13  16:24:26  -5.19  -4.03  -624.590885    2      1      
iter:  14  16:27:14  -5.41  -3.68  -624.587328    2      1      
iter:  15  16:30:02  -5.61  -3.79  -624.589160    2      1      
iter:  16  16:32:51  -6.04  -4.13  -624.588799    2      1      
iter:  17  16:35:39  -6.37  -4.25  -624.589011    2      1      
iter:  18  16:38:27  -6.50  -4.33  -624.588830    2      1      
iter:  19  16:41:16  -6.35  -4.51  -624.589033    2      1      
iter:  20  16:44:04  -6.44  -4.39  -624.588621    2      1      
iter:  21  16:46:53  -7.10  -4.85  -624.588625    1      1      
iter:  22  16:49:42  -7.44  -4.87  -624.588768    1      1      

Converged after 22 iterations.

Dipole moment: (-59.248795, -28.281748, -0.451890) |e|*Ang

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

Kinetic:       +199.825889
Potential:     -406.722665
External:        +0.000000
XC:            -429.561181
Entropy (-ST):   -1.397423
Local:          +12.567900
--------------------------
Free energy:   -625.287479
Extrapolated:  -624.588768

Fermi level: -5.29237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20580    0.06581
  0   316     -5.16476    0.04849
  0   317     -5.15595    0.04524
  0   318     -5.11359    0.03185

  1   315     -5.43751    0.36010
  1   316     -5.39966    0.33118
  1   317     -5.39383    0.32619
  1   318     -5.31433    0.24653



Forces in eV/Ang:
  0 O     0.00000   -0.00917    0.75583
  1 Mo   -0.00000    0.06600   -3.07890
  2 Mo    0.00000    0.00032    2.35767
  3 O     2.46970    0.00196   -0.42024
  4 O    -2.46970    0.00196   -0.42024
  5 O     0.00000   -0.02525    2.49056
  6 O    -0.00000    0.00309   -3.05847
  7 Mo    0.00000   -0.19190   -0.00775
  8 Mo   -0.00000    0.13672    0.29846
  9 O     2.61661    0.07280   -0.21802
 10 O    -2.61661    0.07280   -0.21802
 11 O     0.00000   -0.00990    2.20629
 12 O     0.00000   -0.02574   -0.03686
 13 Mo   -0.00000    0.07531   -0.02109
 14 Mo    0.00000   -0.00439   -0.04358
 15 O     0.01787    0.02021   -0.00684
 16 O    -0.01787    0.02021   -0.00684
 17 O     0.00000   -0.22522    0.72275
 18 O     0.00000   -0.00063    0.04405
 19 Mo    0.00000   -0.05061    0.03597
 20 Mo   -0.00000    0.61826   -0.55335
 21 O     0.05716    0.11198    0.35704
 22 O    -0.05716    0.11198    0.35704
 23 O     0.00000   -0.25631    0.11127
 24 O    -0.00000    0.00717    0.78013
 25 Mo    0.00000   -0.01238   -3.07539
 26 Mo    0.00000   -0.00067    2.35047
 27 O     2.47421   -0.00385   -0.41890
 28 O    -2.47421   -0.00385   -0.41890
 29 O     0.00000   -0.00087    2.41479
 30 O     0.00000   -0.01238   -3.02604
 31 Mo   -0.00000    0.20595    0.02294
 32 Mo    0.00000   -0.16254    0.19751
 33 O     2.63824   -0.04100   -0.20605
 34 O    -2.63824   -0.04100   -0.20605
 35 O    -0.00000    0.07985    2.22764
 36 O    -0.00000    0.12830   -0.06964
 37 Mo   -0.00000    0.09731   -0.11573
 38 Mo    0.00000   -0.02139    0.07966
 39 O     0.02647   -0.00311    0.00132
 40 O    -0.02647   -0.00311    0.00132
 41 O    -0.00000    0.05757   -0.09469
 42 O    -0.00000    0.03526   -0.09337
 43 Mo   -0.00000    0.18671   -0.47270
 44 Mo   -0.00000    0.20591   -2.27540
 45 O    -0.24684    0.07756    0.61611
 46 O     0.24684    0.07756    0.61611
 47 O     0.00000   -0.11839    0.17118
 48 O     0.00000   -0.00383    0.81389
 49 Mo    0.00000   -0.02566   -3.07250
 50 Mo    0.00000    0.00017    2.32820
 51 O     2.46324    0.00177   -0.42450
 52 O    -2.46324    0.00177   -0.42450
 53 O     0.00000   -0.02249    2.20263
 54 O    -0.00000    0.00763   -3.00124
 55 Mo    0.00000   -0.00495    0.20750
 56 Mo   -0.00000    0.07972   -1.04934
 57 O     2.55295   -0.04092   -0.23539
 58 O    -2.55295   -0.04092   -0.23539
 59 O     0.00000   -0.14823    2.22617
 60 O     0.00000   -0.06053   -0.00802
 61 Mo    0.00000   -0.06088    0.09338
 62 Mo    0.00000   -0.00184    0.00215
 63 O     0.00051    0.01731   -0.00640
 64 O    -0.00051    0.01731   -0.00640
 65 O     0.00000    0.00470   -0.17626
 66 O    -0.00000    0.03888   -0.01860
 67 Mo    0.00000   -0.11122   -0.46916
 68 Mo    0.00000   -0.28387    0.61546
 69 O    -0.03396   -0.32310    0.57527
 70 O     0.03396   -0.32310    0.57527
 71 O    -0.00000    0.19899    0.18564
 72 N    -0.00000    0.06298   -1.26354
 73 O     0.00000   -0.19631    0.52740

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  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    1.676832   24.894372    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.533792   25.751891    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  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  -2.31   +inf  -624.737568    3      1      
iter:   2  17:07:20  -2.55  -2.56  -627.522314    36     1      
iter:   3  17:10:08  -2.78  -1.87  -624.909557    3      1      
iter:   4  17:12:56  -3.31  -2.38  -624.614256    3      1      
iter:   5  17:15:44  -3.82  -3.01  -624.601194    3      1      
iter:   6  17:18:33  -3.78  -3.18  -624.600003    3      1      
iter:   7  17:21:21  -4.34  -3.09  -624.588176    3      1      
iter:   8  17:24:09  -4.23  -3.45  -624.582075    3      1      
iter:   9  17:26:58  -4.77  -3.44  -624.584817    2      1      
iter:  10  17:29:45  -4.75  -3.56  -624.587061    3      1      
iter:  11  17:32:34  -4.75  -3.48  -624.581696    3      1      
iter:  12  17:35:22  -5.08  -3.56  -624.583606    2      1      
iter:  13  17:38:09  -5.24  -4.09  -624.584906    2      1      
iter:  14  17:40:58  -5.58  -3.87  -624.583157    2      1      
iter:  15  17:43:46  -5.93  -4.28  -624.584193    2      1      
iter:  16  17:46:35  -6.24  -4.13  -624.583528    2      1      
iter:  17  17:49:23  -6.59  -4.36  -624.583693    2      1      
iter:  18  17:52:11  -6.60  -4.50  -624.583683    2      1      
iter:  19  17:54:59  -6.53  -4.53  -624.583610    2      1      
iter:  20  17:57:48  -6.84  -4.67  -624.583647    2      1      
iter:  21  18:00:36  -6.87  -4.69  -624.583169    2      1      
iter:  22  18:03:24  -7.26  -4.44  -624.583650    2      1      
iter:  23  18:06:11  -7.65  -4.81  -624.583537    2      1      

Converged after 23 iterations.

Dipole moment: (-59.248479, -28.286828, -0.445533) |e|*Ang

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

Kinetic:       +198.732134
Potential:     -405.844247
External:        +0.000000
XC:            -429.342326
Entropy (-ST):   -1.399679
Local:          +12.570741
--------------------------
Free energy:   -625.283376
Extrapolated:  -624.583537

Fermi level: -5.28617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20032    0.06615
  0   316     -5.15875    0.04856
  0   317     -5.15021    0.04540
  0   318     -5.10778    0.03196

  1   315     -5.43091    0.35982
  1   316     -5.39374    0.33142
  1   317     -5.38777    0.32631
  1   318     -5.30824    0.24664



Forces in eV/Ang:
  0 O     0.00000   -0.00918    0.75535
  1 Mo   -0.00000    0.06604   -3.07872
  2 Mo    0.00000    0.00038    2.35748
  3 O     2.47006    0.00192   -0.42012
  4 O    -2.47006    0.00192   -0.42012
  5 O     0.00000   -0.02526    2.49078
  6 O    -0.00000    0.00333   -3.05808
  7 Mo    0.00000   -0.19229   -0.00739
  8 Mo   -0.00000    0.13679    0.29921
  9 O     2.61665    0.07295   -0.21776
 10 O    -2.61665    0.07295   -0.21776
 11 O     0.00000   -0.00983    2.20731
 12 O     0.00000   -0.02543   -0.03835
 13 Mo   -0.00000    0.07360   -0.02192
 14 Mo    0.00000   -0.00341   -0.04351
 15 O     0.01799    0.02051   -0.00651
 16 O    -0.01799    0.02051   -0.00651
 17 O     0.00000   -0.22957    0.73504
 18 O     0.00000   -0.00219    0.04050
 19 Mo    0.00000   -0.04895    0.03660
 20 Mo   -0.00000    0.87556   -0.14514
 21 O     0.03998    0.13112    0.35559
 22 O    -0.03998    0.13112    0.35559
 23 O     0.00000   -0.25355    0.11560
 24 O    -0.00000    0.00713    0.77965
 25 Mo    0.00000   -0.01237   -3.07516
 26 Mo    0.00000   -0.00075    2.35046
 27 O     2.47450   -0.00386   -0.41878
 28 O    -2.47450   -0.00386   -0.41878
 29 O     0.00000   -0.00089    2.41523
 30 O     0.00000   -0.01239   -3.02578
 31 Mo   -0.00000    0.20566    0.02300
 32 Mo    0.00000   -0.16214    0.19771
 33 O     2.63814   -0.04110   -0.20580
 34 O    -2.63814   -0.04110   -0.20580
 35 O    -0.00000    0.07981    2.22819
 36 O    -0.00000    0.12892   -0.06890
 37 Mo   -0.00000    0.10012   -0.11585
 38 Mo    0.00000   -0.02175    0.07801
 39 O     0.02602   -0.00342    0.00101
 40 O    -0.02602   -0.00342    0.00101
 41 O    -0.00000    0.06169   -0.09652
 42 O    -0.00000    0.03552   -0.09086
 43 Mo   -0.00000    0.17555   -0.47904
 44 Mo   -0.00000    0.21231   -2.30225
 45 O    -0.22802    0.08705    0.58678
 46 O     0.22802    0.08705    0.58678
 47 O     0.00000   -0.11193    0.17606
 48 O     0.00000   -0.00386    0.81342
 49 Mo    0.00000   -0.02564   -3.07221
 50 Mo    0.00000    0.00020    2.32827
 51 O     2.46358    0.00179   -0.42445
 52 O    -2.46358    0.00179   -0.42445
 53 O     0.00000   -0.02253    2.20302
 54 O    -0.00000    0.00765   -3.00121
 55 Mo    0.00000   -0.00461    0.20790
 56 Mo   -0.00000    0.07957   -1.04870
 57 O     2.55300   -0.04092   -0.23513
 58 O    -2.55300   -0.04092   -0.23513
 59 O     0.00000   -0.14816    2.22723
 60 O     0.00000   -0.06063   -0.00817
 61 Mo    0.00000   -0.06402    0.09333
 62 Mo    0.00000   -0.00232   -0.00196
 63 O     0.00062    0.01719   -0.00641
 64 O    -0.00062    0.01719   -0.00641
 65 O    -0.00000    0.01375   -0.17904
 66 O    -0.00000    0.03811   -0.01406
 67 Mo    0.00000   -0.11836   -0.46894
 68 Mo    0.00000   -0.32854    0.64636
 69 O    -0.03420   -0.31892    0.57010
 70 O     0.03420   -0.31892    0.57010
 71 O    -0.00000    0.20336    0.18663
 72 N     0.00000   -0.15769   -1.41808
 73 O     0.00000   -0.31583    0.29387

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  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    1.702589   24.897223    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.546202   25.768607    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:08  -2.55   +inf  -624.710321    3      1      
iter:   2  18:20:56  -2.60  -2.59  -627.662034    3      1      
iter:   3  18:23:44  -2.85  -1.86  -624.792723    4      1      
iter:   4  18:26:32  -3.42  -2.46  -624.595932    3      1      
iter:   5  18:29:20  -3.97  -3.09  -624.587754    3      1      
iter:   6  18:32:08  -3.97  -3.22  -624.587982    3      1      
iter:   7  18:34:57  -4.43  -3.13  -624.576773    3      1      
iter:   8  18:37:45  -4.38  -3.56  -624.571801    3      1      
iter:   9  18:40:33  -4.91  -3.54  -624.575811    2      1      
iter:  10  18:43:21  -4.91  -3.57  -624.575456    3      1      
iter:  11  18:46:09  -4.95  -3.61  -624.571550    3      1      
iter:  12  18:48:57  -5.25  -3.66  -624.572861    2      1      
iter:  13  18:51:45  -5.45  -4.21  -624.574803    2      1      
iter:  14  18:54:33  -5.65  -3.79  -624.572112    2      1      
iter:  15  18:57:21  -5.93  -3.95  -624.573256    2      1      
iter:  16  19:00:09  -6.38  -4.41  -624.573072    2      1      
iter:  17  19:02:57  -6.62  -4.43  -624.573219    2      1      
iter:  18  19:05:45  -6.71  -4.57  -624.573137    2      1      
iter:  19  19:08:33  -6.76  -4.70  -624.573199    2      1      
iter:  20  19:11:21  -6.98  -4.71  -624.572945    2      1      
iter:  21  19:14:09  -7.53  -4.85  -624.573031    2      1      

Converged after 21 iterations.

Dipole moment: (-59.248253, -28.290671, -0.441303) |e|*Ang

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

Kinetic:       +197.977058
Potential:     -405.232077
External:        +0.000000
XC:            -429.191391
Entropy (-ST):   -1.401240
Local:          +12.573999
--------------------------
Free energy:   -625.273651
Extrapolated:  -624.573031

Fermi level: -5.28192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19664    0.06641
  0   316     -5.15459    0.04860
  0   317     -5.14634    0.04554
  0   318     -5.10383    0.03204

  1   315     -5.42633    0.35959
  1   316     -5.38976    0.33164
  1   317     -5.38360    0.32637
  1   318     -5.30404    0.24669



Forces in eV/Ang:
  0 O     0.00000   -0.00919    0.75525
  1 Mo   -0.00000    0.06605   -3.07812
  2 Mo    0.00000    0.00043    2.35773
  3 O     2.47029    0.00188   -0.42006
  4 O    -2.47029    0.00188   -0.42006
  5 O     0.00000   -0.02528    2.49070
  6 O    -0.00000    0.00353   -3.05809
  7 Mo    0.00000   -0.19261   -0.00741
  8 Mo   -0.00000    0.13686    0.29949
  9 O     2.61677    0.07305   -0.21777
 10 O    -2.61677    0.07305   -0.21777
 11 O     0.00000   -0.00977    2.20816
 12 O     0.00000   -0.02523   -0.03957
 13 Mo   -0.00000    0.07226   -0.02191
 14 Mo    0.00000   -0.00264   -0.04277
 15 O     0.01797    0.02063   -0.00616
 16 O    -0.01797    0.02063   -0.00616
 17 O     0.00000   -0.23218    0.74241
 18 O     0.00000   -0.00352    0.03797
 19 Mo    0.00000   -0.04746    0.03571
 20 Mo   -0.00000    1.06936    0.12502
 21 O     0.02483    0.14655    0.35368
 22 O    -0.02483    0.14655    0.35368
 23 O     0.00000   -0.25126    0.11897
 24 O    -0.00000    0.00710    0.77954
 25 Mo    0.00000   -0.01235   -3.07455
 26 Mo    0.00000   -0.00081    2.35085
 27 O     2.47466   -0.00386   -0.41872
 28 O    -2.47466   -0.00386   -0.41872
 29 O     0.00000   -0.00089    2.41531
 30 O     0.00000   -0.01241   -3.02593
 31 Mo   -0.00000    0.20542    0.02271
 32 Mo    0.00000   -0.16181    0.19751
 33 O     2.63811   -0.04116   -0.20582
 34 O    -2.63811   -0.04116   -0.20582
 35 O    -0.00000    0.07980    2.22870
 36 O    -0.00000    0.12943   -0.06833
 37 Mo   -0.00000    0.10148   -0.11377
 38 Mo    0.00000   -0.02202    0.07752
 39 O     0.02551   -0.00360    0.00075
 40 O    -0.02551   -0.00360    0.00075
 41 O    -0.00000    0.06508   -0.09905
 42 O    -0.00000    0.03634   -0.08874
 43 Mo   -0.00000    0.16776   -0.48480
 44 Mo   -0.00000    0.20963   -2.32589
 45 O    -0.21115    0.09658    0.56026
 46 O     0.21115    0.09658    0.56026
 47 O     0.00000   -0.10673    0.17888
 48 O     0.00000   -0.00388    0.81332
 49 Mo    0.00000   -0.02562   -3.07150
 50 Mo    0.00000    0.00023    2.32870
 51 O     2.46378    0.00180   -0.42443
 52 O    -2.46378    0.00180   -0.42443
 53 O     0.00000   -0.02258    2.20306
 54 O    -0.00000    0.00766   -3.00154
 55 Mo    0.00000   -0.00431    0.20784
 56 Mo   -0.00000    0.07946   -1.04859
 57 O     2.55313   -0.04091   -0.23514
 58 O    -2.55313   -0.04091   -0.23514
 59 O     0.00000   -0.14811    2.22809
 60 O     0.00000   -0.06079   -0.00817
 61 Mo    0.00000   -0.06653    0.09351
 62 Mo    0.00000   -0.00267   -0.00468
 63 O     0.00085    0.01711   -0.00636
 64 O    -0.00085    0.01711   -0.00636
 65 O    -0.00000    0.02132   -0.18044
 66 O    -0.00000    0.03741   -0.01017
 67 Mo    0.00000   -0.12513   -0.47078
 68 Mo    0.00000   -0.36444    0.67085
 69 O    -0.03432   -0.31576    0.56501
 70 O     0.03432   -0.31576    0.56501
 71 O    -0.00000    0.20688    0.18647
 72 N     0.00000   -0.22563   -1.44214
 73 O     0.00000   -0.45211    0.14309

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    1.720539   24.896941    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.552020   25.778221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:26:08  -2.94   +inf  -624.614948    3      1      
iter:   2  19:28:56  -3.03  -2.83  -625.767458    4      1      
iter:   3  19:31:45  -3.33  -2.05  -624.602752    3      1      
iter:   4  19:34:33  -3.92  -2.88  -624.570371    3      1      
iter:   5  19:37:21  -4.37  -3.58  -624.568361    3      1      
iter:   6  19:40:09  -4.42  -3.73  -624.570098    3      1      
iter:   7  19:42:57  -4.89  -3.55  -624.567577    2      1      
iter:   8  19:45:46  -5.02  -3.94  -624.565686    3      1      
iter:   9  19:48:34  -5.19  -3.79  -624.567231    2      1      
iter:  10  19:51:22  -5.27  -3.98  -624.567927    3      1      
iter:  11  19:54:10  -5.63  -3.85  -624.566161    3      1      
iter:  12  19:56:58  -6.11  -4.11  -624.566606    2      1      
iter:  13  19:59:46  -6.00  -4.41  -624.567328    2      1      
iter:  14  20:02:34  -6.29  -4.27  -624.566526    2      1      
iter:  15  20:05:22  -6.57  -4.45  -624.566997    2      1      
iter:  16  20:08:10  -6.83  -4.57  -624.566698    2      1      
iter:  17  20:10:59  -7.13  -4.64  -624.566782    2      1      
iter:  18  20:13:47  -7.41  -4.90  -624.566695    2      1      

Converged after 18 iterations.

Dipole moment: (-59.248097, -28.294575, -0.436132) |e|*Ang

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

Kinetic:       +197.755177
Potential:     -405.045527
External:        +0.000000
XC:            -429.149288
Entropy (-ST):   -1.402107
Local:          +12.573996
--------------------------
Free energy:   -625.267749
Extrapolated:  -624.566695

Fermi level: -5.27696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19211    0.06661
  0   316     -5.14962    0.04859
  0   317     -5.14160    0.04562
  0   318     -5.09904    0.03209

  1   315     -5.42111    0.35941
  1   316     -5.38513    0.33192
  1   317     -5.37861    0.32634
  1   318     -5.29904    0.24665



Forces in eV/Ang:
  0 O     0.00000   -0.00919    0.75489
  1 Mo   -0.00000    0.06598   -3.07769
  2 Mo    0.00000    0.00047    2.35796
  3 O     2.47043    0.00186   -0.41980
  4 O    -2.47043    0.00186   -0.41980
  5 O     0.00000   -0.02529    2.49102
  6 O    -0.00000    0.00367   -3.05775
  7 Mo    0.00000   -0.19289   -0.00728
  8 Mo   -0.00000    0.13689    0.29976
  9 O     2.61664    0.07312   -0.21778
 10 O    -2.61664    0.07312   -0.21778
 11 O     0.00000   -0.00970    2.20863
 12 O     0.00000   -0.02500   -0.04051
 13 Mo   -0.00000    0.07089   -0.02261
 14 Mo    0.00000   -0.00203   -0.04292
 15 O     0.01801    0.02072   -0.00585
 16 O    -0.01801    0.02072   -0.00585
 17 O     0.00000   -0.23299    0.74467
 18 O     0.00000   -0.00450    0.03648
 19 Mo    0.00000   -0.04660    0.03708
 20 Mo   -0.00000    1.18666    0.25246
 21 O     0.01495    0.15616    0.35457
 22 O    -0.01495    0.15616    0.35457
 23 O     0.00000   -0.25023    0.12348
 24 O    -0.00000    0.00707    0.77917
 25 Mo    0.00000   -0.01231   -3.07412
 26 Mo    0.00000   -0.00087    2.35119
 27 O     2.47477   -0.00386   -0.41848
 28 O    -2.47477   -0.00386   -0.41848
 29 O     0.00000   -0.00091    2.41575
 30 O     0.00000   -0.01241   -3.02570
 31 Mo   -0.00000    0.20526    0.02267
 32 Mo    0.00000   -0.16154    0.19745
 33 O     2.63785   -0.04120   -0.20581
 34 O    -2.63785   -0.04120   -0.20581
 35 O    -0.00000    0.07986    2.22912
 36 O    -0.00000    0.12969   -0.06795
 37 Mo   -0.00000    0.10191   -0.11116
 38 Mo    0.00000   -0.02209    0.07668
 39 O     0.02509   -0.00374    0.00067
 40 O    -0.02509   -0.00374    0.00067
 41 O    -0.00000    0.06700   -0.10273
 42 O    -0.00000    0.03733   -0.08714
 43 Mo   -0.00000    0.16234   -0.48817
 44 Mo   -0.00000    0.21171   -2.34622
 45 O    -0.19715    0.10552    0.54027
 46 O     0.19715    0.10552    0.54027
 47 O     0.00000   -0.10357    0.18224
 48 O     0.00000   -0.00389    0.81293
 49 Mo    0.00000   -0.02555   -3.07099
 50 Mo    0.00000    0.00026    2.32910
 51 O     2.46391    0.00180   -0.42420
 52 O    -2.46391    0.00180   -0.42420
 53 O     0.00000   -0.02260    2.20356
 54 O    -0.00000    0.00766   -3.00140
 55 Mo    0.00000   -0.00407    0.20802
 56 Mo   -0.00000    0.07937   -1.04858
 57 O     2.55306   -0.04092   -0.23514
 58 O    -2.55306   -0.04092   -0.23514
 59 O     0.00000   -0.14813    2.22875
 60 O     0.00000   -0.06086   -0.00791
 61 Mo    0.00000   -0.06793    0.09322
 62 Mo    0.00000   -0.00318   -0.00738
 63 O     0.00099    0.01706   -0.00622
 64 O    -0.00099    0.01706   -0.00622
 65 O    -0.00000    0.02658   -0.18220
 66 O    -0.00000    0.03655   -0.00747
 67 Mo    0.00000   -0.13006   -0.47159
 68 Mo    0.00000   -0.39157    0.69336
 69 O    -0.03467   -0.31328    0.56304
 70 O     0.03467   -0.31328    0.56304
 71 O    -0.00000    0.21011    0.18821
 72 N     0.00000   -0.37300   -1.50160
 73 O     0.00000   -0.40507    0.14818

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    1.731192   24.892875    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.554511   25.784359    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:49  -3.24   +inf  -624.593575    3      1      
iter:   2  20:32:37  -3.36  -3.01  -625.078036    3      1      
iter:   3  20:35:25  -3.65  -2.22  -624.582290    3      1      
iter:   4  20:38:13  -4.19  -3.16  -624.568768    3      1      
iter:   5  20:41:01  -4.48  -3.66  -624.566993    3      1      
iter:   6  20:43:49  -4.72  -3.72  -624.569931    2      1      
iter:   7  20:46:37  -5.09  -3.74  -624.567335    2      1      
iter:   8  20:49:25  -5.34  -3.88  -624.566881    2      1      
iter:   9  20:52:13  -5.38  -3.78  -624.567884    2      1      
iter:  10  20:55:01  -5.63  -4.24  -624.568374    2      1      
iter:  11  20:57:49  -6.01  -4.17  -624.567399    2      1      
iter:  12  21:00:37  -6.17  -4.10  -624.567804    2      1      
iter:  13  21:03:25  -6.31  -4.49  -624.567980    2      1      
iter:  14  21:06:13  -6.61  -4.91  -624.567856    2      1      
iter:  15  21:09:01  -6.86  -4.79  -624.568025    2      1      
iter:  16  21:11:49  -7.23  -4.86  -624.567767    2      1      
iter:  17  21:14:37  -7.44  -4.68  -624.567954    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248015, -28.294301, -0.438997) |e|*Ang

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

Kinetic:       +197.614214
Potential:     -404.933552
External:        +0.000000
XC:            -429.118514
Entropy (-ST):   -1.402001
Local:          +12.570899
--------------------------
Free energy:   -625.268955
Extrapolated:  -624.567954

Fermi level: -5.27988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19550    0.06683
  0   316     -5.15240    0.04854
  0   317     -5.14467    0.04567
  0   318     -5.10209    0.03213

  1   315     -5.42420    0.35953
  1   316     -5.38793    0.33181
  1   317     -5.38151    0.32633
  1   318     -5.30180    0.24648



Forces in eV/Ang:
  0 O     0.00000   -0.00918    0.75521
  1 Mo   -0.00000    0.06590   -3.07840
  2 Mo    0.00000    0.00048    2.35729
  3 O     2.46994    0.00185   -0.42004
  4 O    -2.46994    0.00185   -0.42004
  5 O     0.00000   -0.02528    2.49053
  6 O    -0.00000    0.00374   -3.05852
  7 Mo    0.00000   -0.19310   -0.00803
  8 Mo   -0.00000    0.13687    0.29929
  9 O     2.61673    0.07314   -0.21806
 10 O    -2.61673    0.07314   -0.21806
 11 O     0.00000   -0.00968    2.20853
 12 O     0.00000   -0.02488   -0.04130
 13 Mo   -0.00000    0.06973   -0.02336
 14 Mo    0.00000   -0.00174   -0.04267
 15 O     0.01823    0.02071   -0.00582
 16 O    -0.01823    0.02071   -0.00582
 17 O     0.00000   -0.23309    0.74195
 18 O     0.00000   -0.00530    0.03582
 19 Mo    0.00000   -0.04512    0.03916
 20 Mo   -0.00000    1.25947    0.25396
 21 O     0.00710    0.16040    0.35366
 22 O    -0.00710    0.16040    0.35366
 23 O     0.00000   -0.25049    0.12279
 24 O    -0.00000    0.00705    0.77947
 25 Mo    0.00000   -0.01227   -3.07481
 26 Mo    0.00000   -0.00089    2.35059
 27 O     2.47428   -0.00386   -0.41871
 28 O    -2.47428   -0.00386   -0.41871
 29 O     0.00000   -0.00097    2.41528
 30 O     0.00000   -0.01237   -3.02655
 31 Mo   -0.00000    0.20523    0.02183
 32 Mo    0.00000   -0.16142    0.19695
 33 O     2.63785   -0.04120   -0.20611
 34 O    -2.63785   -0.04120   -0.20611
 35 O    -0.00000    0.07986    2.22919
 36 O    -0.00000    0.12975   -0.06820
 37 Mo   -0.00000    0.10122   -0.10948
 38 Mo    0.00000   -0.02240    0.07650
 39 O     0.02507   -0.00366    0.00050
 40 O    -0.02507   -0.00366    0.00050
 41 O    -0.00000    0.06905   -0.10241
 42 O    -0.00000    0.03805   -0.08745
 43 Mo   -0.00000    0.15761   -0.48868
 44 Mo   -0.00000    0.20670   -2.35017
 45 O    -0.18679    0.11205    0.52347
 46 O     0.18679    0.11205    0.52347
 47 O     0.00000   -0.10062    0.18263
 48 O     0.00000   -0.00390    0.81322
 49 Mo    0.00000   -0.02549   -3.07162
 50 Mo    0.00000    0.00028    2.32851
 51 O     2.46342    0.00180   -0.42445
 52 O    -2.46342    0.00180   -0.42445
 53 O     0.00000   -0.02258    2.20315
 54 O    -0.00000    0.00764   -3.00231
 55 Mo    0.00000   -0.00395    0.20731
 56 Mo   -0.00000    0.07943   -1.04904
 57 O     2.55314   -0.04093   -0.23546
 58 O    -2.55314   -0.04093   -0.23546
 59 O     0.00000   -0.14810    2.22886
 60 O     0.00000   -0.06085   -0.00813
 61 Mo    0.00000   -0.06851    0.09307
 62 Mo    0.00000   -0.00319   -0.00904
 63 O     0.00128    0.01699   -0.00620
 64 O    -0.00128    0.01699   -0.00620
 65 O    -0.00000    0.03077   -0.18279
 66 O    -0.00000    0.03595   -0.00614
 67 Mo    0.00000   -0.13290   -0.47057
 68 Mo    0.00000   -0.41503    0.70178
 69 O    -0.03487   -0.31191    0.56183
 70 O     0.03487   -0.31191    0.56183
 71 O    -0.00000    0.21189    0.18729
 72 N     0.00000   -0.38529   -1.30523
 73 O     0.00000   -0.49532   -0.03844

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    1.732247   24.885564    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.548720   25.781347    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:31:44  -3.48   +inf  -624.613290    3      1      
iter:   2  21:34:32  -2.90  -2.74  -626.422433    3      1      
iter:   3  21:37:20  -3.27  -1.99  -624.578889    3      1      
iter:   4  21:40:08  -3.99  -3.43  -624.596334    3      1      
iter:   5  21:42:56  -4.23  -3.09  -624.579777    3      1      
iter:   6  21:45:44  -4.46  -3.74  -624.578658    2      1      
iter:   7  21:48:33  -4.95  -3.87  -624.580410    2      1      
iter:   8  21:51:21  -5.27  -4.02  -624.580584    2      1      
iter:   9  21:54:10  -5.48  -3.98  -624.579620    2      1      
iter:  10  21:56:58  -5.67  -4.41  -624.580441    2      1      
iter:  11  21:59:46  -5.95  -4.06  -624.579823    2      1      
iter:  12  22:02:33  -6.16  -4.36  -624.579563    2      1      
iter:  13  22:05:22  -6.27  -4.60  -624.579230    2      1      
iter:  14  22:08:10  -6.59  -4.38  -624.579649    2      1      
iter:  15  22:10:58  -6.82  -4.81  -624.579396    2      1      
iter:  16  22:13:47  -7.10  -4.66  -624.579445    2      1      
iter:  17  22:16:35  -7.38  -4.71  -624.579502    2      1      
iter:  18  22:19:23  -7.55  -4.86  -624.579563    2      1      

Converged after 18 iterations.

Dipole moment: (-59.248013, -28.294437, -0.438441) |e|*Ang

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

Kinetic:       +198.202793
Potential:     -405.405541
External:        +0.000000
XC:            -429.244996
Entropy (-ST):   -1.401433
Local:          +12.568898
--------------------------
Free energy:   -625.280279
Extrapolated:  -624.579563

Fermi level: -5.27944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.19515    0.06688
  0   316     -5.15212    0.04860
  0   317     -5.14427    0.04569
  0   318     -5.10169    0.03214

  1   315     -5.42391    0.35964
  1   316     -5.38735    0.33170
  1   317     -5.38113    0.32639
  1   318     -5.30146    0.24659



Forces in eV/Ang:
  0 O     0.00000   -0.00916    0.75475
  1 Mo   -0.00000    0.06584   -3.07894
  2 Mo    0.00000    0.00047    2.35714
  3 O     2.47012    0.00184   -0.42002
  4 O    -2.47012    0.00184   -0.42002
  5 O     0.00000   -0.02528    2.49075
  6 O    -0.00000    0.00374   -3.05800
  7 Mo    0.00000   -0.19320   -0.00781
  8 Mo   -0.00000    0.13689    0.29929
  9 O     2.61674    0.07311   -0.21798
 10 O    -2.61674    0.07311   -0.21798
 11 O     0.00000   -0.00966    2.20790
 12 O     0.00000   -0.02521   -0.04115
 13 Mo   -0.00000    0.06832   -0.02425
 14 Mo    0.00000   -0.00159   -0.04296
 15 O     0.01795    0.02060   -0.00615
 16 O    -0.01795    0.02060   -0.00615
 17 O     0.00000   -0.23156    0.73471
 18 O     0.00000   -0.00557    0.03634
 19 Mo    0.00000   -0.04521    0.04151
 20 Mo   -0.00000    1.24326    0.09643
 21 O     0.00826    0.15706    0.35336
 22 O    -0.00826    0.15706    0.35336
 23 O     0.00000   -0.25106    0.12324
 24 O    -0.00000    0.00702    0.77902
 25 Mo    0.00000   -0.01227   -3.07536
 26 Mo    0.00000   -0.00090    2.35046
 27 O     2.47447   -0.00385   -0.41869
 28 O    -2.47447   -0.00385   -0.41869
 29 O     0.00000   -0.00101    2.41540
 30 O     0.00000   -0.01241   -3.02613
 31 Mo   -0.00000    0.20527    0.02197
 32 Mo    0.00000   -0.16144    0.19693
 33 O     2.63777   -0.04116   -0.20600
 34 O    -2.63777   -0.04116   -0.20600
 35 O    -0.00000    0.07985    2.22895
 36 O    -0.00000    0.12976   -0.06865
 37 Mo   -0.00000    0.10023   -0.10631
 38 Mo    0.00000   -0.02285    0.07658
 39 O     0.02483   -0.00358    0.00010
 40 O    -0.02483   -0.00358    0.00010
 41 O    -0.00000    0.06930   -0.10293
 42 O    -0.00000    0.03841   -0.08816
 43 Mo   -0.00000    0.15592   -0.48902
 44 Mo   -0.00000    0.21446   -2.35623
 45 O    -0.18057    0.12011    0.52162
 46 O     0.18057    0.12011    0.52162
 47 O     0.00000   -0.09994    0.18386
 48 O     0.00000   -0.00391    0.81274
 49 Mo    0.00000   -0.02543   -3.07215
 50 Mo    0.00000    0.00030    2.32838
 51 O     2.46361    0.00180   -0.42443
 52 O    -2.46361    0.00180   -0.42443
 53 O     0.00000   -0.02259    2.20335
 54 O    -0.00000    0.00770   -3.00188
 55 Mo    0.00000   -0.00394    0.20743
 56 Mo   -0.00000    0.07957   -1.04950
 57 O     2.55318   -0.04094   -0.23542
 58 O    -2.55318   -0.04094   -0.23542
 59 O     0.00000   -0.14804    2.22867
 60 O     0.00000   -0.06092   -0.00812
 61 Mo    0.00000   -0.06731    0.09261
 62 Mo    0.00000   -0.00298   -0.00954
 63 O     0.00114    0.01707   -0.00652
 64 O    -0.00114    0.01707   -0.00652
 65 O    -0.00000    0.03259   -0.18231
 66 O    -0.00000    0.03533   -0.00599
 67 Mo    0.00000   -0.13304   -0.47010
 68 Mo    0.00000   -0.42727    0.70402
 69 O    -0.03435   -0.31224    0.56300
 70 O     0.03435   -0.31224    0.56300
 71 O    -0.00000    0.21276    0.18769
 72 N     0.00000   -0.45255   -1.20114
 73 O     0.00000   -0.41069    0.05861

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  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    1.717023   24.868180    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.533078   25.768573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:44  -2.64   +inf  -624.775462    4      1      
iter:   2  22:42:32  -2.34  -2.46  -630.456263    4      1      
iter:   3  22:45:20  -2.71  -1.74  -624.635117    3      1      
iter:   4  22:48:08  -3.37  -2.79  -624.704413    3      1      
iter:   5  22:50:56  -3.86  -2.65  -624.627092    3      1      
iter:   6  22:53:44  -3.95  -3.07  -624.610099    3      1      
iter:   7  22:56:32  -4.35  -3.71  -624.609976    2      1      
iter:   8  22:59:20  -4.71  -3.80  -624.612771    3      1      
iter:   9  23:02:08  -4.84  -3.62  -624.610483    2      1      
iter:  10  23:04:56  -4.99  -4.02  -624.609961    2      1      
iter:  11  23:07:46  -5.16  -4.00  -624.610578    3      1      
iter:  12  23:10:34  -5.48  -3.86  -624.609878    2      1      
iter:  13  23:13:22  -5.72  -4.07  -624.609741    2      1      
iter:  14  23:16:10  -5.61  -4.12  -624.615968    2      1      
iter:  15  23:18:58  -5.74  -3.44  -624.610293    2      1      
iter:  16  23:21:46  -6.08  -4.61  -624.609931    2      1      
iter:  17  23:24:35  -6.60  -4.28  -624.610414    2      1      
iter:  18  23:27:23  -6.70  -4.78  -624.610187    2      1      
iter:  19  23:30:11  -6.95  -4.56  -624.610434    2      1      
iter:  20  23:32:59  -7.08  -4.58  -624.610294    2      1      
iter:  21  23:35:47  -7.31  -4.89  -624.610351    2      1      
iter:  22  23:38:35  -7.47  -5.13  -624.610379    2      1      

Converged after 22 iterations.

Dipole moment: (-59.248182, -28.285425, -0.453592) |e|*Ang

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

Kinetic:       +199.281452
Potential:     -406.281807
External:        +0.000000
XC:            -429.473693
Entropy (-ST):   -1.398862
Local:          +12.563100
--------------------------
Free energy:   -625.309810
Extrapolated:  -624.610379

Fermi level: -5.29375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.20936    0.06682
  0   316     -5.16640    0.04859
  0   317     -5.15844    0.04564
  0   318     -5.11600    0.03214

  1   315     -5.43907    0.36022
  1   316     -5.40080    0.33097
  1   317     -5.39543    0.32637
  1   318     -5.31572    0.24654



Forces in eV/Ang:
  0 O     0.00000   -0.00915    0.75612
  1 Mo   -0.00000    0.06568   -3.07860
  2 Mo    0.00000    0.00042    2.35800
  3 O     2.47010    0.00183   -0.41979
  4 O    -2.47010    0.00183   -0.41979
  5 O     0.00000   -0.02532    2.49108
  6 O    -0.00000    0.00360   -3.05795
  7 Mo    0.00000   -0.19309   -0.00763
  8 Mo   -0.00000    0.13684    0.29903
  9 O     2.61677    0.07302   -0.21773
 10 O    -2.61677    0.07302   -0.21773
 11 O     0.00000   -0.00973    2.20720
 12 O     0.00000   -0.02499   -0.03975
 13 Mo   -0.00000    0.06753   -0.02450
 14 Mo    0.00000   -0.00157   -0.04247
 15 O     0.01736    0.02030   -0.00606
 16 O    -0.01736    0.02030   -0.00606
 17 O     0.00000   -0.22781    0.71831
 18 O     0.00000   -0.00542    0.03803
 19 Mo    0.00000   -0.04489    0.04878
 20 Mo   -0.00000    1.08140   -0.38206
 21 O     0.01614    0.14140    0.35263
 22 O    -0.01614    0.14140    0.35263
 23 O     0.00000   -0.25392    0.11767
 24 O    -0.00000    0.00701    0.78033
 25 Mo    0.00000   -0.01224   -3.07506
 26 Mo    0.00000   -0.00089    2.35122
 27 O     2.47450   -0.00382   -0.41844
 28 O    -2.47450   -0.00382   -0.41844
 29 O     0.00000   -0.00098    2.41543
 30 O     0.00000   -0.01245   -3.02615
 31 Mo   -0.00000    0.20544    0.02229
 32 Mo    0.00000   -0.16174    0.19745
 33 O     2.63771   -0.04108   -0.20578
 34 O    -2.63771   -0.04108   -0.20578
 35 O    -0.00000    0.07991    2.22892
 36 O    -0.00000    0.12870   -0.06941
 37 Mo   -0.00000    0.09623   -0.10188
 38 Mo    0.00000   -0.02341    0.07822
 39 O     0.02471   -0.00330    0.00022
 40 O    -0.02471   -0.00330    0.00022
 41 O    -0.00000    0.06805   -0.10048
 42 O    -0.00000    0.03898   -0.09053
 43 Mo   -0.00000    0.15873   -0.48310
 44 Mo   -0.00000    0.21578   -2.35163
 45 O    -0.18359    0.12648    0.53045
 46 O     0.18359    0.12648    0.53045
 47 O     0.00000   -0.09987    0.17933
 48 O     0.00000   -0.00389    0.81398
 49 Mo    0.00000   -0.02531   -3.07182
 50 Mo    0.00000    0.00034    2.32903
 51 O     2.46363    0.00179   -0.42415
 52 O    -2.46363    0.00179   -0.42415
 53 O     0.00000   -0.02256    2.20367
 54 O    -0.00000    0.00775   -3.00169
 55 Mo    0.00000   -0.00410    0.20759
 56 Mo   -0.00000    0.07996   -1.04969
 57 O     2.55313   -0.04096   -0.23522
 58 O    -2.55313   -0.04096   -0.23522
 59 O     0.00000   -0.14806    2.22807
 60 O     0.00000   -0.06098   -0.00754
 61 Mo    0.00000   -0.06418    0.09259
 62 Mo    0.00000   -0.00242   -0.00748
 63 O     0.00085    0.01709   -0.00642
 64 O    -0.00085    0.01709   -0.00642
 65 O    -0.00000    0.03096   -0.17950
 66 O    -0.00000    0.03444   -0.00857
 67 Mo    0.00000   -0.13160   -0.46734
 68 Mo    0.00000   -0.42660    0.69355
 69 O    -0.03093   -0.31475    0.56652
 70 O     0.03093   -0.31475    0.56652
 71 O    -0.00000    0.21168    0.18439
 72 N     0.00000   -0.16118   -0.80619
 73 O     0.00000   -0.49862   -0.01447

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  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    1.695875   24.848604    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.509820   25.747001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:02:41  -2.32   +inf  -625.365266    4      1      
iter:   2  00:05:29  -1.76  -2.16  -645.408759    36     1      
iter:   3  00:08:17  -2.13  -1.47  -624.838798    3      1      
iter:   4  00:11:05  -2.86  -2.41  -624.980696    3      1      
iter:   5  00:13:53  -3.26  -2.34  -624.669718    3      1      
iter:   6  00:16:41  -3.45  -2.89  -624.636586    3      1      
iter:   7  00:19:29  -3.85  -3.38  -624.634293    2      1      
iter:   8  00:22:17  -4.10  -3.50  -624.638278    3      1      
iter:   9  00:25:05  -4.35  -3.32  -624.634263    3      1      
iter:  10  00:27:53  -4.54  -3.55  -624.632692    3      1      
iter:  11  00:30:41  -4.88  -3.57  -624.636058    3      1      
iter:  12  00:33:29  -4.93  -3.46  -624.632502    2      1      
iter:  13  00:36:17  -5.02  -3.90  -624.630263    2      1      
iter:  14  00:39:05  -5.62  -3.66  -624.631949    2      1      
iter:  15  00:41:53  -5.66  -4.07  -624.631664    2      1      
iter:  16  00:44:41  -5.49  -4.18  -624.630355    2      1      
iter:  17  00:47:29  -5.95  -3.83  -624.630824    2      1      
iter:  18  00:50:17  -6.19  -3.94  -624.631164    2      1      
iter:  19  00:53:06  -6.40  -4.22  -624.631359    2      1      
iter:  20  00:55:54  -6.54  -4.34  -624.631885    2      1      
iter:  21  00:58:42  -7.05  -4.59  -624.631671    2      1      
iter:  22  01:01:30  -7.00  -4.73  -624.631779    2      1      
iter:  23  01:04:18  -7.25  -4.79  -624.631629    2      1      
iter:  24  01:07:06  -7.39  -4.54  -624.631772    2      1      
iter:  25  01:09:54  -7.39  -4.90  -624.631532    2      1      
iter:  26  01:12:42  -7.73  -4.65  -624.631746    2      1      

Converged after 26 iterations.

Dipole moment: (-59.248412, -28.280071, -0.458188) |e|*Ang

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

Kinetic:       +201.427436
Potential:     -407.999750
External:        +0.000000
XC:            -429.914956
Entropy (-ST):   -1.396054
Local:          +12.553550
--------------------------
Free energy:   -625.329773
Extrapolated:  -624.631746

Fermi level: -5.29829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21373    0.06675
  0   316     -5.17086    0.04856
  0   317     -5.16274    0.04555
  0   318     -5.12037    0.03209

  1   315     -5.44434    0.36072
  1   316     -5.40497    0.33066
  1   317     -5.39991    0.32633
  1   318     -5.32017    0.24644



Forces in eV/Ang:
  0 O     0.00000   -0.00912    0.75608
  1 Mo   -0.00000    0.06542   -3.07912
  2 Mo    0.00000    0.00034    2.35756
  3 O     2.47000    0.00184   -0.42011
  4 O    -2.47000    0.00184   -0.42011
  5 O     0.00000   -0.02527    2.49124
  6 O    -0.00000    0.00344   -3.05833
  7 Mo    0.00000   -0.19290   -0.00782
  8 Mo   -0.00000    0.13683    0.29800
  9 O     2.61694    0.07286   -0.21797
 10 O    -2.61694    0.07286   -0.21797
 11 O     0.00000   -0.00979    2.20609
 12 O     0.00000   -0.02502   -0.03827
 13 Mo   -0.00000    0.06632   -0.02472
 14 Mo    0.00000   -0.00182   -0.04218
 15 O     0.01697    0.01991   -0.00610
 16 O    -0.01697    0.01991   -0.00610
 17 O     0.00000   -0.22299    0.69978
 18 O     0.00000   -0.00478    0.04226
 19 Mo    0.00000   -0.04662    0.05003
 20 Mo   -0.00000    0.83167   -1.10308
 21 O     0.03292    0.12001    0.34805
 22 O    -0.03292    0.12001    0.34805
 23 O     0.00000   -0.25551    0.11431
 24 O    -0.00000    0.00698    0.78026
 25 Mo    0.00000   -0.01222   -3.07563
 26 Mo    0.00000   -0.00085    2.35064
 27 O     2.47448   -0.00380   -0.41877
 28 O    -2.47448   -0.00380   -0.41877
 29 O     0.00000   -0.00106    2.41531
 30 O     0.00000   -0.01240   -3.02661
 31 Mo   -0.00000    0.20560    0.02225
 32 Mo    0.00000   -0.16207    0.19714
 33 O     2.63782   -0.04098   -0.20606
 34 O    -2.63782   -0.04098   -0.20606
 35 O    -0.00000    0.07997    2.22853
 36 O    -0.00000    0.12780   -0.07029
 37 Mo   -0.00000    0.09276   -0.09533
 38 Mo    0.00000   -0.02343    0.08004
 39 O     0.02476   -0.00304    0.00035
 40 O    -0.02476   -0.00304    0.00035
 41 O    -0.00000    0.06557   -0.09917
 42 O    -0.00000    0.03886   -0.09265
 43 Mo   -0.00000    0.16456   -0.48106
 44 Mo   -0.00000    0.22691   -2.35008
 45 O    -0.18956    0.13371    0.54924
 46 O     0.18956    0.13371    0.54924
 47 O     0.00000   -0.10263    0.17801
 48 O     0.00000   -0.00388    0.81381
 49 Mo    0.00000   -0.02511   -3.07238
 50 Mo    0.00000    0.00037    2.32841
 51 O     2.46356    0.00177   -0.42440
 52 O    -2.46356    0.00177   -0.42440
 53 O     0.00000   -0.02252    2.20383
 54 O    -0.00000    0.00770   -3.00197
 55 Mo    0.00000   -0.00430    0.20740
 56 Mo   -0.00000    0.08027   -1.05082
 57 O     2.55331   -0.04094   -0.23555
 58 O    -2.55331   -0.04094   -0.23555
 59 O     0.00000   -0.14805    2.22725
 60 O     0.00000   -0.06094   -0.00666
 61 Mo    0.00000   -0.05992    0.09263
 62 Mo    0.00000   -0.00228   -0.00467
 63 O     0.00049    0.01734   -0.00633
 64 O    -0.00049    0.01734   -0.00633
 65 O    -0.00000    0.02834   -0.17538
 66 O    -0.00000    0.03382   -0.01167
 67 Mo    0.00000   -0.12798   -0.46801
 68 Mo    0.00000   -0.41878    0.67195
 69 O    -0.02909   -0.31823    0.57177
 70 O     0.02909   -0.31823    0.57177
 71 O    -0.00000    0.20953    0.18269
 72 N     0.00000   -0.09725   -0.36531
 73 O     0.00000   -0.26710    0.34759

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  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    1.682094   24.839410    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.499318   25.737468    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  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  -2.92   +inf  -624.728553    4      1      
iter:   2  01:24:51  -2.56  -2.57  -628.344571    4      1      
iter:   3  01:27:39  -2.95  -1.84  -624.641188    3      1      
iter:   4  01:30:27  -3.64  -2.97  -624.682429    3      1      
iter:   5  01:33:15  -4.10  -2.81  -624.641332    3      1      
iter:   6  01:36:03  -4.18  -3.31  -624.633440    2      1      
iter:   7  01:38:51  -4.59  -3.76  -624.634068    3      1      
iter:   8  01:41:40  -4.93  -3.97  -624.635851    3      1      
iter:   9  01:44:28  -5.06  -3.77  -624.633788    2      1      
iter:  10  01:47:16  -5.27  -4.00  -624.634368    2      1      
iter:  11  01:50:04  -5.55  -4.00  -624.634062    3      1      
iter:  12  01:52:52  -5.65  -3.85  -624.634105    3      1      
iter:  13  01:55:40  -5.84  -4.29  -624.633830    2      1      
iter:  14  01:58:28  -6.18  -4.23  -624.635581    2      1      
iter:  15  02:01:16  -6.28  -3.94  -624.634151    2      1      
iter:  16  02:04:04  -6.65  -4.66  -624.634048    2      1      
iter:  17  02:06:53  -6.92  -4.47  -624.634169    2      1      
iter:  18  02:09:41  -7.17  -4.63  -624.634407    2      1      
iter:  19  02:12:29  -7.35  -4.83  -624.634205    2      1      
iter:  20  02:15:18  -7.41  -4.75  -624.634287    2      1      

Converged after 20 iterations.

Dipole moment: (-59.248549, -28.274798, -0.467220) |e|*Ang

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

Kinetic:       +202.248169
Potential:     -408.664628
External:        +0.000000
XC:            -430.070402
Entropy (-ST):   -1.394585
Local:          +12.549866
--------------------------
Free energy:   -625.331580
Extrapolated:  -624.634287

Fermi level: -5.30684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22217    0.06669
  0   316     -5.17953    0.04860
  0   317     -5.17120    0.04552
  0   318     -5.12892    0.03209

  1   315     -5.45333    0.36101
  1   316     -5.41294    0.33017
  1   317     -5.40857    0.32641
  1   318     -5.32884    0.24656



Forces in eV/Ang:
  0 O     0.00000   -0.00910    0.75675
  1 Mo   -0.00000    0.06544   -3.07959
  2 Mo    0.00000    0.00032    2.35810
  3 O     2.46991    0.00185   -0.41980
  4 O    -2.46991    0.00185   -0.41980
  5 O     0.00000   -0.02527    2.49130
  6 O    -0.00000    0.00337   -3.05821
  7 Mo    0.00000   -0.19287   -0.00756
  8 Mo   -0.00000    0.13671    0.29813
  9 O     2.61696    0.07283   -0.21773
 10 O    -2.61696    0.07283   -0.21773
 11 O     0.00000   -0.00986    2.20555
 12 O     0.00000   -0.02525   -0.03725
 13 Mo   -0.00000    0.06636   -0.02483
 14 Mo    0.00000   -0.00203   -0.04225
 15 O     0.01664    0.01959   -0.00647
 16 O    -0.01664    0.01959   -0.00647
 17 O     0.00000   -0.22038    0.68997
 18 O     0.00000   -0.00424    0.04333
 19 Mo    0.00000   -0.04557    0.05571
 20 Mo   -0.00000    0.68655   -1.49141
 21 O     0.03987    0.10854    0.34973
 22 O    -0.03987    0.10854    0.34973
 23 O     0.00000   -0.25738    0.11137
 24 O    -0.00000    0.00697    0.78093
 25 Mo    0.00000   -0.01224   -3.07617
 26 Mo    0.00000   -0.00084    2.35114
 27 O     2.47444   -0.00379   -0.41844
 28 O    -2.47444   -0.00379   -0.41844
 29 O     0.00000   -0.00106    2.41517
 30 O     0.00000   -0.01253   -3.02643
 31 Mo   -0.00000    0.20587    0.02256
 32 Mo    0.00000   -0.16226    0.19769
 33 O     2.63785   -0.04095   -0.20588
 34 O    -2.63785   -0.04095   -0.20588
 35 O    -0.00000    0.08003    2.22853
 36 O    -0.00000    0.12737   -0.07104
 37 Mo   -0.00000    0.09020   -0.09362
 38 Mo    0.00000   -0.02371    0.08065
 39 O     0.02471   -0.00280    0.00026
 40 O    -0.02471   -0.00280    0.00026
 41 O    -0.00000    0.06524   -0.09613
 42 O    -0.00000    0.03893   -0.09443
 43 Mo   -0.00000    0.16672   -0.47513
 44 Mo   -0.00000    0.22574   -2.33576
 45 O    -0.19449    0.13567    0.56095
 46 O     0.19449    0.13567    0.56095
 47 O     0.00000   -0.10407    0.17468
 48 O     0.00000   -0.00387    0.81450
 49 Mo    0.00000   -0.02513   -3.07289
 50 Mo    0.00000    0.00037    2.32882
 51 O     2.46349    0.00176   -0.42408
 52 O    -2.46349    0.00176   -0.42408
 53 O     0.00000   -0.02251    2.20383
 54 O    -0.00000    0.00780   -3.00169
 55 Mo    0.00000   -0.00447    0.20769
 56 Mo   -0.00000    0.08054   -1.05063
 57 O     2.55332   -0.04098   -0.23536
 58 O    -2.55332   -0.04098   -0.23536
 59 O     0.00000   -0.14808    2.22699
 60 O     0.00000   -0.06091   -0.00623
 61 Mo    0.00000   -0.05745    0.09254
 62 Mo    0.00000   -0.00181   -0.00351
 63 O     0.00027    0.01747   -0.00656
 64 O    -0.00027    0.01747   -0.00656
 65 O    -0.00000    0.02534   -0.17434
 66 O    -0.00000    0.03322   -0.01401
 67 Mo    0.00000   -0.12633   -0.46561
 68 Mo    0.00000   -0.40961    0.66186
 69 O    -0.02838   -0.32058    0.57428
 70 O     0.02838   -0.32058    0.57428
 71 O    -0.00000    0.20902    0.18182
 72 N    -0.00000    0.09976   -0.01297
 73 O     0.00000   -0.33225    0.29489

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  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    1.677069   24.836634    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.492633   25.732245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:30:00  -3.42   +inf  -624.656243    3      1      
iter:   2  02:32:49  -3.20  -2.86  -625.526461    3      1      
iter:   3  02:35:37  -3.52  -2.16  -624.638495    3      1      
iter:   4  02:38:25  -3.97  -3.00  -624.656282    3      1      
iter:   5  02:41:13  -4.37  -3.00  -624.634230    3      1      
iter:   6  02:44:01  -4.55  -4.07  -624.633937    3      1      
iter:   7  02:46:49  -5.10  -4.14  -624.635339    2      1      
iter:   8  02:49:37  -5.37  -3.89  -624.634643    2      1      
iter:   9  02:52:25  -5.60  -4.12  -624.634139    2      1      
iter:  10  02:55:14  -5.69  -4.28  -624.634565    2      1      
iter:  11  02:58:02  -6.03  -4.23  -624.634421    2      1      
iter:  12  03:00:50  -6.01  -4.30  -624.633991    2      1      
iter:  13  03:03:38  -6.20  -4.56  -624.634223    2      1      
iter:  14  03:06:26  -6.38  -4.59  -624.633788    2      1      
iter:  15  03:09:15  -6.65  -4.45  -624.633961    2      1      
iter:  16  03:12:03  -7.11  -4.79  -624.634104    2      1      
iter:  17  03:14:51  -7.46  -5.10  -624.633952    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248573, -28.275840, -0.463535) |e|*Ang

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

Kinetic:       +202.877660
Potential:     -409.157206
External:        +0.000000
XC:            -430.202890
Entropy (-ST):   -1.394387
Local:          +12.545678
--------------------------
Free energy:   -625.331145
Extrapolated:  -624.633952

Fermi level: -5.30310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21820    0.06659
  0   316     -5.17610    0.04872
  0   317     -5.16745    0.04551
  0   318     -5.12513    0.03208

  1   315     -5.44950    0.36095
  1   316     -5.40930    0.33025
  1   317     -5.40496    0.32653
  1   318     -5.32536    0.24685



Forces in eV/Ang:
  0 O     0.00000   -0.00910    0.75586
  1 Mo   -0.00000    0.06539   -3.07913
  2 Mo    0.00000    0.00031    2.35828
  3 O     2.47068    0.00186   -0.41985
  4 O    -2.47068    0.00186   -0.41985
  5 O     0.00000   -0.02527    2.49181
  6 O    -0.00000    0.00332   -3.05773
  7 Mo    0.00000   -0.19280   -0.00720
  8 Mo   -0.00000    0.13679    0.29838
  9 O     2.61711    0.07275   -0.21758
 10 O    -2.61711    0.07275   -0.21758
 11 O     0.00000   -0.00988    2.20567
 12 O     0.00000   -0.02527   -0.03640
 13 Mo   -0.00000    0.06639   -0.02441
 14 Mo    0.00000   -0.00201   -0.04220
 15 O     0.01611    0.01967   -0.00646
 16 O    -0.01611    0.01967   -0.00646
 17 O     0.00000   -0.21917    0.68631
 18 O     0.00000   -0.00403    0.04453
 19 Mo    0.00000   -0.04757    0.05346
 20 Mo   -0.00000    0.63343   -1.63881
 21 O     0.04566    0.10413    0.34780
 22 O    -0.04566    0.10413    0.34780
 23 O     0.00000   -0.25658    0.11166
 24 O    -0.00000    0.00697    0.78005
 25 Mo    0.00000   -0.01225   -3.07571
 26 Mo    0.00000   -0.00082    2.35129
 27 O     2.47522   -0.00379   -0.41852
 28 O    -2.47522   -0.00379   -0.41852
 29 O     0.00000   -0.00106    2.41565
 30 O     0.00000   -0.01252   -3.02595
 31 Mo   -0.00000    0.20585    0.02295
 32 Mo    0.00000   -0.16235    0.19790
 33 O     2.63796   -0.04092   -0.20573
 34 O    -2.63796   -0.04092   -0.20573
 35 O    -0.00000    0.08001    2.22854
 36 O    -0.00000    0.12726   -0.07056
 37 Mo   -0.00000    0.08996   -0.09111
 38 Mo    0.00000   -0.02376    0.08141
 39 O     0.02442   -0.00292    0.00023
 40 O    -0.02442   -0.00292    0.00023
 41 O    -0.00000    0.06423   -0.09612
 42 O    -0.00000    0.03884   -0.09466
 43 Mo   -0.00000    0.16867   -0.47602
 44 Mo   -0.00000    0.23102   -2.33226
 45 O    -0.19637    0.13731    0.56803
 46 O     0.19637    0.13731    0.56803
 47 O     0.00000   -0.10449    0.17601
 48 O     0.00000   -0.00387    0.81357
 49 Mo    0.00000   -0.02508   -3.07246
 50 Mo    0.00000    0.00036    2.32899
 51 O     2.46427    0.00175   -0.42410
 52 O    -2.46427    0.00175   -0.42410
 53 O     0.00000   -0.02251    2.20445
 54 O    -0.00000    0.00782   -3.00115
 55 Mo    0.00000   -0.00451    0.20797
 56 Mo   -0.00000    0.08057   -1.05052
 57 O     2.55348   -0.04095   -0.23521
 58 O    -2.55348   -0.04095   -0.23521
 59 O     0.00000   -0.14804    2.22698
 60 O     0.00000   -0.06096   -0.00540
 61 Mo    0.00000   -0.05680    0.09277
 62 Mo    0.00000   -0.00180   -0.00237
 63 O    -0.00008    0.01750   -0.00660
 64 O     0.00008    0.01750   -0.00660
 65 O    -0.00000    0.02462   -0.17314
 66 O    -0.00000    0.03307   -0.01437
 67 Mo    0.00000   -0.12451   -0.46610
 68 Mo    0.00000   -0.40514    0.65622
 69 O    -0.02836   -0.32104    0.57531
 70 O     0.02836   -0.32104    0.57531
 71 O    -0.00000    0.20791    0.18220
 72 N     0.00000   -0.00026   -0.06889
 73 O     0.00000   -0.19369    0.48285

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  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    1.684276   24.838204    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.497751   25.739476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:30:39  -3.28   +inf  -624.854545    3      1      
iter:   2  03:33:27  -2.41  -2.47  -630.528814    28     1      
iter:   3  03:36:15  -2.70  -1.71  -624.799632    4      1      
iter:   4  03:39:03  -3.32  -2.49  -624.652401    3      1      
iter:   5  03:41:51  -3.98  -3.20  -624.650086    3      1      
iter:   6  03:44:39  -4.01  -3.20  -624.651210    3      1      
iter:   7  03:47:28  -4.45  -3.19  -624.640073    3      1      
iter:   8  03:50:16  -4.38  -3.58  -624.634510    3      1      
iter:   9  03:53:04  -4.80  -3.57  -624.636128    2      1      
iter:  10  03:55:52  -4.97  -4.10  -624.634747    2      1      
iter:  11  03:58:41  -5.33  -3.91  -624.635376    2      1      
iter:  12  04:01:28  -5.59  -4.10  -624.635220    2      1      
iter:  13  04:04:17  -5.81  -4.19  -624.636376    2      1      
iter:  14  04:07:05  -6.05  -4.08  -624.634804    2      1      
iter:  15  04:09:53  -6.07  -3.99  -624.635553    2      1      
iter:  16  04:12:41  -6.30  -4.70  -624.635845    2      1      
iter:  17  04:15:29  -6.60  -4.50  -624.635625    2      1      
iter:  18  04:18:17  -7.00  -4.90  -624.635757    2      1      
iter:  19  04:21:05  -7.19  -4.68  -624.635606    2      1      
iter:  20  04:23:53  -7.38  -4.84  -624.635647    2      1      
iter:  21  04:26:41  -7.78  -5.01  -624.635636    2      1      

Converged after 21 iterations.

Dipole moment: (-59.248547, -28.274331, -0.467209) |e|*Ang

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

Kinetic:       +202.258701
Potential:     -408.669576
External:        +0.000000
XC:            -430.077487
Entropy (-ST):   -1.394463
Local:          +12.549958
--------------------------
Free energy:   -625.332867
Extrapolated:  -624.635636

Fermi level: -5.30699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22242    0.06674
  0   316     -5.17946    0.04852
  0   317     -5.17131    0.04550
  0   318     -5.12900    0.03207

  1   315     -5.45346    0.36100
  1   316     -5.41339    0.33043
  1   317     -5.40852    0.32625
  1   318     -5.32877    0.24634



Forces in eV/Ang:
  0 O     0.00000   -0.00911    0.75675
  1 Mo   -0.00000    0.06535   -3.07965
  2 Mo    0.00000    0.00032    2.35755
  3 O     2.46987    0.00185   -0.42014
  4 O    -2.46987    0.00185   -0.42014
  5 O     0.00000   -0.02527    2.49126
  6 O    -0.00000    0.00339   -3.05813
  7 Mo    0.00000   -0.19293   -0.00753
  8 Mo   -0.00000    0.13674    0.29823
  9 O     2.61691    0.07278   -0.21765
 10 O    -2.61691    0.07278   -0.21765
 11 O     0.00000   -0.00985    2.20587
 12 O     0.00000   -0.02501   -0.03713
 13 Mo   -0.00000    0.06597   -0.02450
 14 Mo    0.00000   -0.00193   -0.04190
 15 O     0.01656    0.01955   -0.00624
 16 O    -0.01656    0.01955   -0.00624
 17 O     0.00000   -0.22041    0.69028
 18 O     0.00000   -0.00447    0.04379
 19 Mo    0.00000   -0.04630    0.05343
 20 Mo   -0.00000    0.69940   -1.49280
 21 O     0.03877    0.11014    0.34585
 22 O    -0.03877    0.11014    0.34585
 23 O     0.00000   -0.25646    0.11063
 24 O    -0.00000    0.00698    0.78091
 25 Mo    0.00000   -0.01221   -3.07625
 26 Mo    0.00000   -0.00085    2.35060
 27 O     2.47439   -0.00380   -0.41879
 28 O    -2.47439   -0.00380   -0.41879
 29 O     0.00000   -0.00104    2.41517
 30 O     0.00000   -0.01247   -3.02636
 31 Mo   -0.00000    0.20583    0.02258
 32 Mo    0.00000   -0.16219    0.19775
 33 O     2.63776   -0.04093   -0.20580
 34 O    -2.63776   -0.04093   -0.20580
 35 O    -0.00000    0.08007    2.22881
 36 O    -0.00000    0.12743   -0.07054
 37 Mo   -0.00000    0.08993   -0.09208
 38 Mo    0.00000   -0.02369    0.08093
 39 O     0.02474   -0.00274    0.00047
 40 O    -0.02474   -0.00274    0.00047
 41 O    -0.00000    0.06498   -0.09847
 42 O    -0.00000    0.03923   -0.09366
 43 Mo   -0.00000    0.16713   -0.47714
 44 Mo   -0.00000    0.22394   -2.34638
 45 O    -0.19146    0.13794    0.55610
 46 O     0.19146    0.13794    0.55610
 47 O     0.00000   -0.10281    0.17421
 48 O     0.00000   -0.00387    0.81450
 49 Mo    0.00000   -0.02506   -3.07291
 50 Mo    0.00000    0.00037    2.32832
 51 O     2.46345    0.00176   -0.42442
 52 O    -2.46345    0.00176   -0.42442
 53 O     0.00000   -0.02251    2.20388
 54 O    -0.00000    0.00774   -3.00162
 55 Mo    0.00000   -0.00442    0.20775
 56 Mo   -0.00000    0.08048   -1.05058
 57 O     2.55327   -0.04095   -0.23527
 58 O    -2.55327   -0.04095   -0.23527
 59 O     0.00000   -0.14809    2.22725
 60 O     0.00000   -0.06107   -0.00588
 61 Mo    0.00000   -0.05774    0.09249
 62 Mo    0.00000   -0.00197   -0.00358
 63 O     0.00050    0.01743   -0.00629
 64 O    -0.00050    0.01743   -0.00629
 65 O    -0.00000    0.02670   -0.17297
 66 O    -0.00000    0.03301   -0.01262
 67 Mo    0.00000   -0.12728   -0.46726
 68 Mo    0.00000   -0.41621    0.66174
 69 O    -0.02723   -0.32030    0.57335
 70 O     0.02723   -0.32030    0.57335
 71 O    -0.00000    0.20862    0.17957
 72 N    -0.00000    0.07159    0.02692
 73 O     0.00000   -0.32984    0.30042

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  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    1.695829   24.839825    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.501666   25.746726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  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  -3.27   +inf  -624.641715    3      1      
iter:   2  04:35:49  -3.88  -3.35  -624.663541    3      1      
iter:   3  04:38:38  -4.23  -2.83  -624.650294    3      1      
iter:   4  04:41:26  -4.56  -3.16  -624.635228    3      1      
iter:   5  04:44:14  -4.75  -3.55  -624.636789    3      1      
iter:   6  04:47:02  -5.01  -4.00  -624.636442    2      1      
iter:   7  04:49:50  -5.31  -4.11  -624.635063    2      1      
iter:   8  04:52:38  -5.59  -3.83  -624.636634    2      1      
iter:   9  04:55:27  -5.79  -4.01  -624.636178    3      1      
iter:  10  04:58:15  -5.84  -4.10  -624.636153    2      1      
iter:  11  05:01:03  -6.02  -4.26  -624.635743    2      1      
iter:  12  05:03:50  -6.33  -4.37  -624.636526    2      1      
iter:  13  05:06:39  -6.61  -4.25  -624.636061    2      1      
iter:  14  05:09:26  -6.72  -4.77  -624.635890    2      1      
iter:  15  05:12:14  -6.97  -4.62  -624.636083    2      1      
iter:  16  05:15:02  -7.19  -4.98  -624.636058    2      1      
iter:  17  05:17:51  -7.45  -4.94  -624.635891    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248417, -28.277012, -0.463813) |e|*Ang

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

Kinetic:       +201.947194
Potential:     -408.417522
External:        +0.000000
XC:            -430.022284
Entropy (-ST):   -1.395598
Local:          +12.554521
--------------------------
Free energy:   -625.333690
Extrapolated:  -624.635891

Fermi level: -5.30317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.21858    0.06673
  0   316     -5.17621    0.04874
  0   317     -5.16774    0.04559
  0   318     -5.12538    0.03212

  1   315     -5.44930    0.36077
  1   316     -5.40955    0.33041
  1   317     -5.40505    0.32655
  1   318     -5.32543    0.24685



Forces in eV/Ang:
  0 O     0.00000   -0.00910    0.75591
  1 Mo   -0.00000    0.06537   -3.07870
  2 Mo    0.00000    0.00035    2.35895
  3 O     2.47090    0.00183   -0.41943
  4 O    -2.47090    0.00183   -0.41943
  5 O     0.00000   -0.02529    2.49219
  6 O    -0.00000    0.00348   -3.05737
  7 Mo    0.00000   -0.19302   -0.00650
  8 Mo   -0.00000    0.13682    0.29937
  9 O     2.61709    0.07282   -0.21729
 10 O    -2.61709    0.07282   -0.21729
 11 O     0.00000   -0.00980    2.20633
 12 O     0.00000   -0.02506   -0.03761
 13 Mo   -0.00000    0.06550   -0.02423
 14 Mo    0.00000   -0.00150   -0.04176
 15 O     0.01621    0.01974   -0.00599
 16 O    -0.01621    0.01974   -0.00599
 17 O     0.00000   -0.22099    0.69326
 18 O     0.00000   -0.00528    0.04253
 19 Mo    0.00000   -0.04551    0.05332
 20 Mo   -0.00000    0.79134   -1.32673
 21 O     0.03260    0.11719    0.34558
 22 O    -0.03260    0.11719    0.34558
 23 O     0.00000   -0.25518    0.11295
 24 O    -0.00000    0.00695    0.78006
 25 Mo    0.00000   -0.01222   -3.07525
 26 Mo    0.00000   -0.00087    2.35205
 27 O     2.47539   -0.00380   -0.41809
 28 O    -2.47539   -0.00380   -0.41809
 29 O     0.00000   -0.00105    2.41615
 30 O     0.00000   -0.01255   -3.02564
 31 Mo   -0.00000    0.20566    0.02352
 32 Mo    0.00000   -0.16213    0.19846
 33 O     2.63787   -0.04097   -0.20541
 34 O    -2.63787   -0.04097   -0.20541
 35 O    -0.00000    0.08000    2.22911
 36 O    -0.00000    0.12762   -0.07027
 37 Mo   -0.00000    0.09101   -0.08960
 38 Mo    0.00000   -0.02413    0.08066
 39 O     0.02410   -0.00298    0.00006
 40 O    -0.02410   -0.00298    0.00006
 41 O    -0.00000    0.06656   -0.09953
 42 O    -0.00000    0.03957   -0.09326
 43 Mo   -0.00000    0.16257   -0.47955
 44 Mo   -0.00000    0.22383   -2.35437
 45 O    -0.18419    0.14273    0.54374
 46 O     0.18419    0.14273    0.54374
 47 O     0.00000   -0.10100    0.17655
 48 O     0.00000   -0.00388    0.81358
 49 Mo    0.00000   -0.02507   -3.07195
 50 Mo    0.00000    0.00037    2.32979
 51 O     2.46447    0.00176   -0.42372
 52 O    -2.46447    0.00176   -0.42372
 53 O     0.00000   -0.02254    2.20491
 54 O    -0.00000    0.00784   -3.00099
 55 Mo    0.00000   -0.00429    0.20870
 56 Mo   -0.00000    0.08049   -1.04977
 57 O     2.55350   -0.04094   -0.23490
 58 O    -2.55350   -0.04094   -0.23490
 59 O     0.00000   -0.14802    2.22774
 60 O     0.00000   -0.06108   -0.00564
 61 Mo    0.00000   -0.05890    0.09286
 62 Mo    0.00000   -0.00192   -0.00466
 63 O     0.00002    0.01741   -0.00649
 64 O    -0.00002    0.01741   -0.00649
 65 O    -0.00000    0.03040   -0.17361
 66 O    -0.00000    0.03284   -0.01149
 67 Mo    0.00000   -0.12960   -0.46663
 68 Mo    0.00000   -0.43377    0.67318
 69 O    -0.02865   -0.31923    0.57013
 70 O     0.02865   -0.31923    0.57013
 71 O    -0.00000    0.21021    0.18068
 72 N     0.00000   -0.08288   -0.04067
 73 O     0.00000   -0.29407    0.31490

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  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    1.698275   24.839067    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.502374   25.749046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:24:11  -4.07   +inf  -624.738045    3      1      
iter:   2  05:26:59  -2.76  -2.64  -627.527413    3      1      
iter:   3  05:29:47  -3.06  -1.87  -624.667617    4      1      
iter:   4  05:32:35  -3.79  -2.89  -624.640426    3      1      
iter:   5  05:35:24  -4.39  -3.61  -624.638216    3      1      
iter:   6  05:38:12  -4.52  -3.64  -624.638610    2      1      
iter:   7  05:41:00  -4.90  -3.86  -624.637028    3      1      
iter:   8  05:43:48  -5.15  -4.19  -624.635943    2      1      
iter:   9  05:46:36  -5.54  -4.21  -624.636557    2      1      
iter:  10  05:49:24  -5.78  -4.44  -624.636337    2      1      
iter:  11  05:52:12  -6.13  -4.58  -624.636095    2      1      
iter:  12  05:55:00  -6.31  -4.40  -624.636231    2      1      
iter:  13  05:57:49  -6.46  -4.72  -624.636524    2      1      
iter:  14  06:00:37  -6.80  -4.58  -624.636074    2      1      
iter:  15  06:03:25  -6.89  -4.59  -624.636325    2      1      
iter:  16  06:06:14  -7.19  -5.13  -624.636321    2      1      
iter:  17  06:09:02  -7.48  -5.13  -624.636318    2      1      

Converged after 17 iterations.

Dipole moment: (-59.248436, -28.276589, -0.465483) |e|*Ang

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

Kinetic:       +201.827739
Potential:     -408.322007
External:        +0.000000
XC:            -429.994707
Entropy (-ST):   -1.395346
Local:          +12.550330
--------------------------
Free energy:   -625.333991
Extrapolated:  -624.636318

Fermi level: -5.30532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22105    0.06688
  0   316     -5.17790    0.04856
  0   317     -5.16983    0.04557
  0   318     -5.12748    0.03211

  1   315     -5.45160    0.36088
  1   316     -5.41186    0.33054
  1   317     -5.40693    0.32631
  1   318     -5.32718    0.24642



Forces in eV/Ang:
  0 O     0.00000   -0.00911    0.75634
  1 Mo   -0.00000    0.06528   -3.07958
  2 Mo    0.00000    0.00035    2.35775
  3 O     2.46995    0.00184   -0.41985
  4 O    -2.46995    0.00184   -0.41985
  5 O     0.00000   -0.02527    2.49166
  6 O    -0.00000    0.00350   -3.05829
  7 Mo    0.00000   -0.19314   -0.00748
  8 Mo   -0.00000    0.13679    0.29840
  9 O     2.61701    0.07282   -0.21779
 10 O    -2.61701    0.07282   -0.21779
 11 O     0.00000   -0.00979    2.20601
 12 O     0.00000   -0.02485   -0.03807
 13 Mo   -0.00000    0.06495   -0.02486
 14 Mo    0.00000   -0.00146   -0.04171
 15 O     0.01668    0.01966   -0.00600
 16 O    -0.01668    0.01966   -0.00600
 17 O     0.00000   -0.22114    0.69252
 18 O     0.00000   -0.00523    0.04269
 19 Mo    0.00000   -0.04506    0.05469
 20 Mo   -0.00000    0.81402   -1.32674
 21 O     0.02994    0.11857    0.34645
 22 O    -0.02994    0.11857    0.34645
 23 O     0.00000   -0.25597    0.11295
 24 O    -0.00000    0.00696    0.78048
 25 Mo    0.00000   -0.01219   -3.07615
 26 Mo    0.00000   -0.00088    2.35091
 27 O     2.47445   -0.00380   -0.41851
 28 O    -2.47445   -0.00380   -0.41851
 29 O     0.00000   -0.00107    2.41565
 30 O     0.00000   -0.01247   -3.02659
 31 Mo   -0.00000    0.20571    0.02253
 32 Mo    0.00000   -0.16204    0.19764
 33 O     2.63778   -0.04097   -0.20591
 34 O    -2.63778   -0.04097   -0.20591
 35 O    -0.00000    0.08006    2.22913
 36 O    -0.00000    0.12752   -0.07032
 37 Mo   -0.00000    0.09063   -0.09041
 38 Mo    0.00000   -0.02382    0.08030
 39 O     0.02445   -0.00292    0.00038
 40 O    -0.02445   -0.00292    0.00038
 41 O    -0.00000    0.06653   -0.10017
 42 O    -0.00000    0.03994   -0.09246
 43 Mo   -0.00000    0.16200   -0.47912
 44 Mo   -0.00000    0.22607   -2.35681
 45 O    -0.18141    0.14458    0.53836
 46 O     0.18141    0.14458    0.53836
 47 O     0.00000   -0.10025    0.17627
 48 O     0.00000   -0.00388    0.81398
 49 Mo    0.00000   -0.02500   -3.07281
 50 Mo    0.00000    0.00039    2.32864
 51 O     2.46353    0.00176   -0.42414
 52 O    -2.46353    0.00176   -0.42414
 53 O     0.00000   -0.02251    2.20439
 54 O    -0.00000    0.00774   -3.00191
 55 Mo    0.00000   -0.00425    0.20788
 56 Mo   -0.00000    0.08044   -1.05065
 57 O     2.55341   -0.04094   -0.23542
 58 O    -2.55341   -0.04094   -0.23542
 59 O     0.00000   -0.14806    2.22771
 60 O     0.00000   -0.06093   -0.00587
 61 Mo    0.00000   -0.05905    0.09282
 62 Mo    0.00000   -0.00229   -0.00552
 63 O     0.00063    0.01747   -0.00621
 64 O    -0.00063    0.01747   -0.00621
 65 O    -0.00000    0.03105   -0.17424
 66 O    -0.00000    0.03242   -0.01056
 67 Mo    0.00000   -0.13070   -0.46618
 68 Mo    0.00000   -0.44081    0.67718
 69 O    -0.02858   -0.31901    0.57158
 70 O     0.02858   -0.31901    0.57158
 71 O    -0.00000    0.21084    0.18051
 72 N     0.00000   -0.04042    0.02604
 73 O     0.00000   -0.34304    0.24516

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  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    1.700270   24.838602    ( 0.0000,  0.0000,  0.0000)
  73 O      3.488801    2.501950   25.750035    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:15:22  -4.71   +inf  -624.634962    2      1      
iter:   2  06:18:10  -4.72  -3.71  -624.671589    2      1      
iter:   3  06:20:58  -4.97  -2.92  -624.637371    3      1      
iter:   4  06:23:46  -5.38  -4.03  -624.636494    2      1      
iter:   5  06:26:34  -5.75  -4.44  -624.636423    2      1      
iter:   6  06:29:22  -6.17  -4.68  -624.636886    2      1      
iter:   7  06:32:10  -6.24  -4.43  -624.636322    2      1      
iter:   8  06:34:58  -6.63  -4.56  -624.636582    1      1      
iter:   9  06:37:46  -6.97  -5.05  -624.636423    2      1      
iter:  10  06:40:34  -7.30  -4.87  -624.636603    2      1      
iter:  11  06:43:23  -7.49  -4.89  -624.636543    2      1      

Converged after 11 iterations.

Dipole moment: (-59.248401, -28.277090, -0.464520) |e|*Ang

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

Kinetic:       +201.881891
Potential:     -408.366809
External:        +0.000000
XC:            -430.006065
Entropy (-ST):   -1.395439
Local:          +12.552159
--------------------------
Free energy:   -625.334263
Extrapolated:  -624.636543

Fermi level: -5.30431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -5.22005    0.06689
  0   316     -5.17688    0.04856
  0   317     -5.16884    0.04558
  0   318     -5.12647    0.03211

  1   315     -5.45053    0.36083
  1   316     -5.41094    0.33062
  1   317     -5.40591    0.32630
  1   318     -5.32618    0.24643



Forces in eV/Ang:
  0 O     0.00000   -0.00910    0.75637
  1 Mo   -0.00000    0.06530   -3.07919
  2 Mo    0.00000    0.00036    2.35804
  3 O     2.46998    0.00183   -0.41961
  4 O    -2.46998    0.00183   -0.41961
  5 O     0.00000   -0.02530    2.49167
  6 O    -0.00000    0.00350   -3.05781
  7 Mo    0.00000   -0.19315   -0.00782
  8 Mo   -0.00000    0.13680    0.29825
  9 O     2.61687    0.07286   -0.21780
 10 O    -2.61687    0.07286   -0.21780
 11 O     0.00000   -0.00979    2.20611
 12 O     0.00000   -0.02511   -0.03809
 13 Mo   -0.00000    0.06458   -0.02516
 14 Mo    0.00000   -0.00140   -0.04178
 15 O     0.01670    0.01974   -0.00613
 16 O    -0.01670    0.01974   -0.00613
 17 O     0.00000   -0.22107    0.69162
 18 O     0.00000   -0.00546    0.04224
 19 Mo    0.00000   -0.04537    0.05461
 20 Mo   -0.00000    0.82461   -1.31874
 21 O     0.02901    0.11927    0.34695
 22 O    -0.02901    0.11927    0.34695
 23 O     0.00000   -0.25582    0.11318
 24 O    -0.00000    0.00694    0.78053
 25 Mo    0.00000   -0.01218   -3.07576
 26 Mo    0.00000   -0.00089    2.35117
 27 O     2.47447   -0.00379   -0.41828
 28 O    -2.47447   -0.00379   -0.41828
 29 O     0.00000   -0.00107    2.41569
 30 O     0.00000   -0.01250   -3.02614
 31 Mo   -0.00000    0.20567    0.02215
 32 Mo    0.00000   -0.16200    0.19733
 33 O     2.63760   -0.04097   -0.20592
 34 O    -2.63760   -0.04097   -0.20592
 35 O    -0.00000    0.08003    2.22903
 36 O    -0.00000    0.12789   -0.07034
 37 Mo   -0.00000    0.09046   -0.08977
 38 Mo    0.00000   -0.02402    0.08045
 39 O     0.02435   -0.00290    0.00009
 40 O    -0.02435   -0.00290    0.00009
 41 O    -0.00000    0.06661   -0.10120
 42 O    -0.00000    0.03989   -0.09294
 43 Mo   -0.00000    0.16130   -0.48042
 44 Mo   -0.00000    0.22654   -2.36234
 45 O    -0.17893    0.14525    0.53641
 46 O     0.17893    0.14525    0.53641
 47 O     0.00000   -0.09988    0.17693
 48 O     0.00000   -0.00389    0.81406
 49 Mo    0.00000   -0.02502   -3.07240
 50 Mo    0.00000    0.00039    2.32892
 51 O     2.46354    0.00177   -0.42391
 52 O    -2.46354    0.00177   -0.42391
 53 O     0.00000   -0.02253    2.20438
 54 O    -0.00000    0.00780   -3.00151
 55 Mo    0.00000   -0.00423    0.20744
 56 Mo   -0.00000    0.08045   -1.05090
 57 O     2.55329   -0.04096   -0.23542
 58 O    -2.55329   -0.04096   -0.23542
 59 O     0.00000   -0.14803    2.22769
 60 O     0.00000   -0.06112   -0.00585
 61 Mo    0.00000   -0.05886    0.09240
 62 Mo    0.00000   -0.00219   -0.00557
 63 O     0.00048    0.01736   -0.00643
 64 O    -0.00048    0.01736   -0.00643
 65 O    -0.00000    0.03209   -0.17491
 66 O    -0.00000    0.03259   -0.01066
 67 Mo    0.00000   -0.13093   -0.46711
 68 Mo    0.00000   -0.44334    0.67991
 69 O    -0.02816   -0.31793    0.57157
 70 O     0.02816   -0.31793    0.57157
 71 O    -0.00000    0.21129    0.18078
 72 N     0.00000   -0.08263    0.01046
 73 O     0.00000   -0.31980    0.26083

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.464    47.695   0.0% |
 Symmetrize density:                         2.769     2.769   0.0% |
Forces:                                   1428.177  1428.177   1.0% |
Hamiltonian:                                69.392     0.006   0.0% |
 Atomic:                                    14.264     0.052   0.0% |
  XC Correction:                            14.213    14.213   0.0% |
 Calculate atomic Hamiltonians:              2.054     2.054   0.0% |
 Communicate:                                2.418     2.418   0.0% |
 Hartree integrate/restrict:                 0.813     0.813   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   18.460     0.746   0.0% |
  Communicate bwd 0:                         1.047     1.047   0.0% |
  Communicate bwd 1:                         2.648     2.648   0.0% |
  Communicate fwd 0:                         0.523     0.523   0.0% |
  Communicate fwd 1:                         2.835     2.835   0.0% |
  fft:                                       6.118     6.118   0.0% |
  fft2:                                      4.543     4.543   0.0% |
 XC 3D grid:                                31.298    31.298   0.0% |
 vbar:                                       0.077     0.077   0.0% |
LCAO initialization:                        34.010     0.648   0.0% |
 LCAO eigensolver:                          11.787     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                11.273    11.273   0.0% |
  Orbital Layouts:                           0.460     0.460   0.0% |
  Potential matrix:                          0.023     0.023   0.0% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              19.407    19.407   0.0% |
 Set positions (LCAO WFS):                   2.168     1.473   0.0% |
  Basic WFS set positions:                   0.008     0.008   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.433     0.433   0.0% |
  mktci:                                     0.250     0.250   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                               115059.319    91.247   0.1% |
 Davidson:                               112609.105 20283.627  14.3% |-----|
  Apply hamiltonian:                     17044.943 17044.943  12.0% |----|
  Subspace diag:                         17279.640     0.127   0.0% |
   calc_h_matrix:                         7274.987  4721.340   3.3% ||
    Apply hamiltonian:                    2553.647  2553.647   1.8% ||
   diagonalize:                            201.976   201.976   0.1% |
   rotate_psi:                            9802.550  9802.550   6.9% |--|
  calc. matrices:                        37723.089 32960.680  23.2% |--------|
   Apply hamiltonian:                     4762.409  4762.409   3.4% ||
  diagonalize:                            1074.724  1074.724   0.8% |
  rotate_psi:                            19203.081 19203.081  13.5% |----|
 Density:                                  342.819     0.027   0.0% |
  Atomic density matrices:                   9.990     9.990   0.0% |
  Mix:                                      29.300    29.300   0.0% |
  Multipole moments:                         1.107     1.107   0.0% |
  Pseudo density:                          302.396   248.538   0.2% |
   Symmetrize density:                      53.858    53.858   0.0% |
 Hamiltonian:                             1456.853     0.118   0.0% |
  Atomic:                                  296.801     1.109   0.0% |
   XC Correction:                          295.692   295.692   0.2% |
  Calculate atomic Hamiltonians:            43.726    43.726   0.0% |
  Communicate:                              52.641    52.641   0.0% |
  Hartree integrate/restrict:               18.596    18.596   0.0% |
  Poisson:                                 386.367    15.521   0.0% |
   Communicate bwd 0:                       21.970    21.970   0.0% |
   Communicate bwd 1:                       54.982    54.982   0.0% |
   Communicate fwd 0:                       10.832    10.832   0.0% |
   Communicate fwd 1:                       59.676    59.676   0.0% |
   fft:                                    128.011   128.011   0.1% |
   fft2:                                    95.375    95.375   0.1% |
  XC 3D grid:                              656.987   656.987   0.5% |
  vbar:                                      1.616     1.616   0.0% |
 Orthonormalize:                           559.296     0.009   0.0% |
  calc_s_matrix:                            82.853    82.853   0.1% |
  inverse-cholesky:                        251.216   251.216   0.2% |
  projections:                               0.003     0.003   0.0% |
  rotate_psi_s:                            225.215   225.215   0.2% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                   25472.186 25472.186  17.9% |------|
-------------------------------------------------------------------
Total:                                             142113.579 100.0%

Date: Fri Nov 12 06:52:34 2021
