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

User:   hao@node250.cluster
Date:   Sat Jan  8 11:08:58 2022
Arch:   x86_64
Pid:    137678
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  120

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2748515.940735

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 2

  ( 1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)
  ( 0  0  1)  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 40*48*188 grid
  Fine grid: 80*96*376 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*96*376 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 145.00 MiB
  Calculator: 811.99 MiB
    Density: 55.31 MiB
      Arrays: 11.81 MiB
      Localized functions: 38.97 MiB
      Mixer: 4.54 MiB
    Hamiltonian: 10.25 MiB
      Arrays: 7.72 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 2.53 MiB
    Wavefunctions: 746.43 MiB
      Arrays psit_nG: 356.02 MiB
      Eigensolver: 384.02 MiB
      Projections: 1.10 MiB
      Projectors: 5.29 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.491778   27.066434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.455206   25.893513    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.821303   24.581877    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.539103   24.758794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:12:17  +0.95   +inf  -776.444692    3      1      
iter:   2  11:14:41  +0.15  -0.93  -737.911459    3      1      
iter:   3  11:17:06  +0.73  -0.98  -1307.499380    36     1      
iter:   4  11:19:31  +0.04  -0.69  -686.970144    36     1      
iter:   5  11:21:55  +0.25  -1.13  -672.579205    34     1      
iter:   6  11:24:19  -0.13  -1.25  -645.405955    38     1      
iter:   7  11:26:43  -0.02  -1.38  -648.599906    38     1      
iter:   8  11:29:07  -0.55  -1.37  -644.063882    4      1      
iter:   9  11:31:32  -1.17  -1.42  -644.976214    37     1      
iter:  10  11:33:56  -0.61  -1.43  -649.331197    4      1      
iter:  11  11:36:21  -1.18  -1.42  -642.846000    4      1      
iter:  12  11:38:46  -0.99  -1.57  -641.664230    31     1      
iter:  13  11:41:10  -1.16  -1.74  -642.037889    4      1      
iter:  14  11:43:34  -1.49  -1.85  -641.050785    4      1      
iter:  15  11:45:58  -1.84  -1.98  -641.135682    4      1      
iter:  16  11:48:22  -1.57  -2.03  -643.255243    3      1      
iter:  17  11:50:46  -2.13  -1.89  -641.167415    3      1      
iter:  18  11:53:11  -2.26  -2.06  -640.728563    3      1      
iter:  19  11:55:35  -2.27  -2.29  -640.680573    3      1      
iter:  20  11:57:59  -2.65  -2.39  -640.678164    3      1      
iter:  21  12:00:24  -2.83  -2.43  -640.675923    3      1      
iter:  22  12:02:48  -3.06  -2.57  -640.677322    3      1      
iter:  23  12:05:13  -3.24  -2.75  -640.675538    3      1      
iter:  24  12:07:37  -3.56  -2.92  -640.690811    3      1      
iter:  25  12:10:00  -3.70  -2.90  -640.678230    3      1      
iter:  26  12:12:25  -3.82  -3.20  -640.675984    2      1      
iter:  27  12:14:49  -3.92  -3.28  -640.682856    3      1      
iter:  28  12:17:13  -4.17  -3.24  -640.677748    3      1      
iter:  29  12:19:38  -4.36  -3.39  -640.676879    3      1      
iter:  30  12:22:03  -4.54  -3.53  -640.677846    3      1      
iter:  31  12:24:28  -4.68  -3.54  -640.677238    2      1      
iter:  32  12:26:53  -4.86  -3.77  -640.677672    2      1      
iter:  33  12:29:16  -5.08  -3.85  -640.677152    2      1      
iter:  34  12:31:41  -5.13  -3.90  -640.678831    2      1      
iter:  35  12:34:05  -5.34  -3.83  -640.677784    2      1      
iter:  36  12:36:29  -5.41  -4.18  -640.677983    2      1      
iter:  37  12:38:53  -5.53  -4.20  -640.677674    2      1      
iter:  38  12:41:17  -5.68  -4.43  -640.677741    2      1      
iter:  39  12:43:42  -5.74  -4.42  -640.677706    2      1      
iter:  40  12:46:06  -5.89  -4.51  -640.677581    2      1      
iter:  41  12:48:29  -6.05  -4.61  -640.677761    2      1      
iter:  42  12:50:53  -6.11  -4.62  -640.677678    2      1      
iter:  43  12:53:17  -6.28  -4.75  -640.677754    2      1      
iter:  44  12:55:40  -6.30  -4.78  -640.677788    2      1      
iter:  45  12:58:05  -6.44  -4.78  -640.677747    2      1      
iter:  46  13:00:29  -6.55  -4.96  -640.677704    2      1      
iter:  47  13:02:53  -6.58  -5.41  -640.677712    2      1      
iter:  48  13:05:16  -6.58  -5.47  -640.677681    2      1      
iter:  49  13:07:40  -6.79  -5.52  -640.677697    2      1      
iter:  50  13:10:04  -6.96  -5.68  -640.677691    2      1      
iter:  51  13:12:29  -7.18  -5.71  -640.677700    2      1      
iter:  52  13:14:53  -7.37  -5.73  -640.677697    1      1      
iter:  53  13:17:18  -7.50  -5.91  -640.677699    2      1      

Converged after 53 iterations.

Dipole moment: (-59.243233, -45.538923, -0.032563) |e|*Ang

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

Kinetic:       +223.127157
Potential:     -430.695393
External:        +0.000000
XC:            -445.882990
Entropy (-ST):   -1.268029
Local:          +13.407542
--------------------------
Free energy:   -641.311714
Extrapolated:  -640.677699

Fermi level: -4.88865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.75974    0.04800
  0   322     -4.70896    0.03160
  0   323     -4.70558    0.03070
  0   324     -4.70082    0.02946

  1   321     -5.00102    0.33541
  1   322     -4.98407    0.32087
  1   323     -4.95529    0.29364
  1   324     -4.91231    0.24839



Forces in eV/Ang:
  0 O    -0.00000    0.00683    0.76763
  1 Mo    0.00000   -0.01730   -3.06102
  2 Mo    0.00000   -0.00298    2.34838
  3 O     2.47504    0.00126   -0.42444
  4 O    -2.47504    0.00126   -0.42444
  5 O     0.00000   -0.01431    2.34474
  6 O     0.00000    0.00132   -3.01531
  7 Mo    0.00000   -0.16797   -0.17732
  8 Mo   -0.00000    0.05183   -0.20974
  9 O     2.62632    0.02458   -0.24290
 10 O    -2.62632    0.02458   -0.24290
 11 O     0.00000   -0.02234    2.22452
 12 O    -0.00000    0.03880    0.07199
 13 Mo    0.00000   -0.06389   -0.03446
 14 Mo   -0.00000    0.00944   -0.00596
 15 O     0.00040   -0.00075    0.00490
 16 O    -0.00040   -0.00075    0.00490
 17 O     0.00000   -0.27112    0.28064
 18 O     0.00000   -0.00462   -0.02604
 19 Mo    0.00000   -0.05822    0.00344
 20 Mo   -0.00000    0.15876   -1.10860
 21 O    -0.03758    0.13198    0.22778
 22 O     0.03758    0.13198    0.22778
 23 O    -0.00000    0.03025    0.01684
 24 O     0.00000   -0.00045    0.76448
 25 Mo    0.00000   -0.01437   -3.09462
 26 Mo    0.00000   -0.00290    2.36073
 27 O     2.47830   -0.00052   -0.42572
 28 O    -2.47830   -0.00052   -0.42572
 29 O    -0.00000    0.01074    2.33033
 30 O     0.00000   -0.01568   -2.99556
 31 Mo   -0.00000    0.26035   -0.09301
 32 Mo    0.00000   -0.00481   -0.01217
 33 O     2.61217   -0.03077   -0.26340
 34 O    -2.61217   -0.03077   -0.26340
 35 O    -0.00000    0.03492    2.22076
 36 O     0.00000   -0.01710    0.07847
 37 Mo    0.00000   -0.08101   -0.06921
 38 Mo    0.00000   -0.00373   -0.03393
 39 O    -0.00970   -0.00298    0.00378
 40 O     0.00970   -0.00298    0.00378
 41 O    -0.00000    0.11468    0.37507
 42 O     0.00000   -0.03185    0.04429
 43 Mo   -0.00000    0.05429    0.01421
 44 Mo   -0.00000    2.23812    0.80271
 45 O    -0.14879   -0.03360   -0.02221
 46 O     0.14879   -0.03360   -0.02221
 47 O     0.00000   -0.11298    0.08593
 48 O     0.00000   -0.00289    0.75880
 49 Mo   -0.00000    0.01536   -3.08602
 50 Mo   -0.00000    0.00412    2.34423
 51 O     2.47328    0.00039   -0.42752
 52 O    -2.47328    0.00039   -0.42752
 53 O    -0.00000    0.02198    2.33823
 54 O    -0.00000    0.00499   -2.99668
 55 Mo    0.00000   -0.03300    0.12050
 56 Mo    0.00000   -0.02748   -0.05489
 57 O     2.60622    0.02924   -0.27245
 58 O    -2.60622    0.02924   -0.27245
 59 O     0.00000   -0.06466    2.44230
 60 O     0.00000   -0.01834    0.03371
 61 Mo   -0.00000    0.05023    0.03959
 62 Mo    0.00000   -0.00798    0.02381
 63 O    -0.00361   -0.00471    0.00109
 64 O     0.00361   -0.00471    0.00109
 65 O    -0.00000    0.20916   -0.11788
 66 O    -0.00000    0.02905   -0.03339
 67 Mo   -0.00000    0.16154    0.01174
 68 Mo    0.00000   -0.37209    0.17041
 69 O     0.52336    0.29225   -0.67127
 70 O    -0.52336    0.29225   -0.67127
 71 O     0.00000   -0.08362   -0.08303
 72 O    -0.00000    0.13073    0.93361
 73 N     0.00000   -0.38928    0.12987
 74 O     0.00000   -0.33880   -1.09179
 75 N     0.00000   -2.29856    0.46677

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.494830   27.070120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.447126   25.883935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.817496   24.577696    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.537815   24.766076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:33:31  -2.52   +inf  -640.827541    3      1      
iter:   2  13:35:55  -2.48  -2.53  -643.608567    4      1      
iter:   3  13:38:19  -2.90  -1.88  -640.698656    3      1      
iter:   4  13:40:44  -3.45  -2.99  -640.699006    3      1      
iter:   5  13:43:08  -3.50  -3.00  -640.682584    3      1      
iter:   6  13:45:33  -3.38  -3.04  -640.675764    3      1      
iter:   7  13:47:58  -3.93  -3.53  -640.677094    3      1      
iter:   8  13:50:23  -4.15  -3.48  -640.672921    2      1      
iter:   9  13:52:47  -4.11  -3.31  -640.679192    3      1      
iter:  10  13:55:12  -4.34  -3.33  -640.673093    3      1      
iter:  11  13:57:36  -4.38  -3.96  -640.673552    2      1      
iter:  12  14:00:01  -4.81  -3.86  -640.673472    3      1      
iter:  13  14:02:26  -4.99  -3.98  -640.672519    2      1      
iter:  14  14:04:50  -5.36  -4.31  -640.672763    2      1      
iter:  15  14:07:14  -5.66  -4.47  -640.672594    3      1      
iter:  16  14:09:39  -5.84  -4.54  -640.673056    2      1      
iter:  17  14:12:03  -6.14  -4.33  -640.672668    2      1      
iter:  18  14:14:28  -6.22  -4.55  -640.672608    2      1      
iter:  19  14:16:52  -6.36  -4.69  -640.672747    2      1      
iter:  20  14:18:52  -6.56  -4.98  -640.672671    2      1      
iter:  21  14:20:52  -6.82  -4.94  -640.672748    2      1      
iter:  22  14:22:52  -7.18  -5.12  -640.672700    2      1      
iter:  23  14:24:52  -7.38  -5.19  -640.672742    2      1      
iter:  24  14:26:51  -7.57  -5.14  -640.672796    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243337, -45.531641, -0.071450) |e|*Ang

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

Kinetic:       +224.556078
Potential:     -431.872965
External:        +0.000000
XC:            -446.123054
Entropy (-ST):   -1.266837
Local:          +13.400564
--------------------------
Free energy:   -641.306215
Extrapolated:  -640.672796

Fermi level: -4.92618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.79706    0.04792
  0   322     -4.74641    0.03158
  0   323     -4.74259    0.03056
  0   324     -4.73803    0.02938

  1   321     -5.03857    0.33543
  1   322     -5.02146    0.32074
  1   323     -4.99301    0.29384
  1   324     -4.94991    0.24846



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.76942
  1 Mo    0.00000   -0.01733   -3.06264
  2 Mo    0.00000   -0.00297    2.34797
  3 O     2.47443    0.00126   -0.42444
  4 O    -2.47443    0.00126   -0.42444
  5 O     0.00000   -0.01429    2.34441
  6 O     0.00000    0.00131   -3.01573
  7 Mo    0.00000   -0.16804   -0.17758
  8 Mo   -0.00000    0.05187   -0.20991
  9 O     2.62604    0.02456   -0.24309
 10 O    -2.62604    0.02456   -0.24309
 11 O     0.00000   -0.02229    2.22443
 12 O    -0.00000    0.03865    0.07108
 13 Mo    0.00000   -0.06517   -0.03456
 14 Mo   -0.00000    0.00922   -0.00685
 15 O     0.00043   -0.00080    0.00462
 16 O    -0.00043   -0.00080    0.00462
 17 O     0.00000   -0.27267    0.28198
 18 O     0.00000   -0.00469   -0.02644
 19 Mo    0.00000   -0.05885    0.00200
 20 Mo   -0.00000    0.16757   -1.12894
 21 O    -0.03571    0.13237    0.22922
 22 O     0.03571    0.13237    0.22922
 23 O    -0.00000    0.03151    0.01734
 24 O     0.00000   -0.00048    0.76625
 25 Mo    0.00000   -0.01434   -3.09630
 26 Mo    0.00000   -0.00292    2.36030
 27 O     2.47770   -0.00052   -0.42573
 28 O    -2.47770   -0.00052   -0.42573
 29 O    -0.00000    0.01075    2.33005
 30 O     0.00000   -0.01563   -2.99594
 31 Mo   -0.00000    0.26038   -0.09330
 32 Mo    0.00000   -0.00495   -0.01254
 33 O     2.61200   -0.03074   -0.26354
 34 O    -2.61200   -0.03074   -0.26354
 35 O    -0.00000    0.03491    2.22053
 36 O     0.00000   -0.01750    0.07806
 37 Mo    0.00000   -0.07917   -0.06832
 38 Mo    0.00000   -0.00396   -0.03472
 39 O    -0.00981   -0.00293    0.00352
 40 O     0.00981   -0.00293    0.00352
 41 O    -0.00000    0.11438    0.36983
 42 O     0.00000   -0.03207    0.04405
 43 Mo   -0.00000    0.05275    0.01361
 44 Mo   -0.00000    2.18529    0.61742
 45 O    -0.15137   -0.03757   -0.01041
 46 O     0.15137   -0.03757   -0.01041
 47 O     0.00000   -0.11381    0.08587
 48 O     0.00000   -0.00288    0.76059
 49 Mo   -0.00000    0.01536   -3.08761
 50 Mo   -0.00000    0.00412    2.34382
 51 O     2.47269    0.00039   -0.42751
 52 O    -2.47269    0.00039   -0.42751
 53 O    -0.00000    0.02194    2.33786
 54 O    -0.00000    0.00495   -2.99704
 55 Mo    0.00000   -0.03293    0.12026
 56 Mo    0.00000   -0.02733   -0.05525
 57 O     2.60586    0.02921   -0.27260
 58 O    -2.60586    0.02921   -0.27260
 59 O     0.00000   -0.06470    2.44215
 60 O     0.00000   -0.01802    0.03333
 61 Mo   -0.00000    0.04955    0.03868
 62 Mo    0.00000   -0.00766    0.02312
 63 O    -0.00360   -0.00468    0.00078
 64 O     0.00360   -0.00468    0.00078
 65 O    -0.00000    0.20868   -0.11712
 66 O    -0.00000    0.02891   -0.03357
 67 Mo   -0.00000    0.16412    0.01592
 68 Mo    0.00000   -0.37025    0.16404
 69 O     0.52529    0.29682   -0.67028
 70 O    -0.52529    0.29682   -0.67028
 71 O     0.00000   -0.08524   -0.08524
 72 O    -0.00000    0.03494   -0.07684
 73 N     0.00000   -0.28386    3.02523
 74 O     0.00000   -0.33050   -0.93288
 75 N     0.00000   -2.21245   -1.48357

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.497959   27.066453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.437810   25.891652    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.813019   24.574918    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.539966   24.761245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:28  -2.72   +inf  -640.712051    3      1      
iter:   2  14:34:52  -3.35  -3.15  -640.716779    3      1      
iter:   3  14:37:16  -3.52  -3.03  -640.723402    3      1      
iter:   4  14:39:41  -3.49  -2.75  -640.771671    3      1      
iter:   5  14:42:06  -3.44  -2.69  -640.691010    3      1      
iter:   6  14:44:31  -4.25  -3.31  -640.691322    3      1      
iter:   7  14:46:53  -4.40  -3.79  -640.689655    3      1      
iter:   8  14:49:15  -4.27  -3.68  -640.691574    3      1      
iter:   9  14:51:36  -4.58  -3.63  -640.689873    2      1      
iter:  10  14:53:55  -4.94  -4.02  -640.689839    2      1      
iter:  11  14:56:13  -5.13  -4.20  -640.689249    3      1      
iter:  12  14:58:31  -5.38  -4.05  -640.692191    3      1      
iter:  13  15:00:49  -5.47  -3.67  -640.689428    2      1      
iter:  14  15:03:08  -5.66  -4.27  -640.689824    2      1      
iter:  15  15:05:28  -6.01  -4.54  -640.689654    2      1      
iter:  16  15:07:47  -6.38  -4.54  -640.689691    2      1      
iter:  17  15:10:05  -6.73  -4.73  -640.689749    2      1      
iter:  18  15:12:23  -6.79  -4.84  -640.689637    2      1      
iter:  19  15:14:26  -7.19  -4.83  -640.689869    2      1      
iter:  20  15:16:26  -7.33  -4.65  -640.689743    2      1      
iter:  21  15:18:26  -7.28  -5.01  -640.689694    2      1      
iter:  22  15:20:26  -7.52  -5.19  -640.689738    2      1      

Converged after 22 iterations.

Dipole moment: (-59.243225, -45.532132, -0.043556) |e|*Ang

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

Kinetic:       +224.185748
Potential:     -431.581333
External:        +0.000000
XC:            -446.058964
Entropy (-ST):   -1.267116
Local:          +13.398370
--------------------------
Free energy:   -641.323295
Extrapolated:  -640.689738

Fermi level: -4.89921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77018    0.04795
  0   322     -4.71939    0.03157
  0   323     -4.71521    0.03046
  0   324     -4.71392    0.03012

  1   321     -5.01146    0.33531
  1   322     -4.99449    0.32075
  1   323     -4.96580    0.29360
  1   324     -4.92242    0.24790



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.76827
  1 Mo    0.00000   -0.01733   -3.06093
  2 Mo    0.00000   -0.00297    2.34835
  3 O     2.47492    0.00127   -0.42444
  4 O    -2.47492    0.00127   -0.42444
  5 O     0.00000   -0.01427    2.34459
  6 O     0.00000    0.00130   -3.01503
  7 Mo    0.00000   -0.16806   -0.17743
  8 Mo   -0.00000    0.05186   -0.20883
  9 O     2.62606    0.02456   -0.24315
 10 O    -2.62606    0.02456   -0.24315
 11 O     0.00000   -0.02232    2.22426
 12 O    -0.00000    0.03828    0.07020
 13 Mo    0.00000   -0.06557   -0.03631
 14 Mo   -0.00000    0.00921   -0.00664
 15 O     0.00050   -0.00069    0.00475
 16 O    -0.00050   -0.00069    0.00475
 17 O     0.00000   -0.27147    0.28057
 18 O     0.00000   -0.00514   -0.02579
 19 Mo    0.00000   -0.05699    0.00121
 20 Mo   -0.00000    0.17007   -1.09807
 21 O    -0.03625    0.13179    0.22845
 22 O     0.03625    0.13179    0.22845
 23 O    -0.00000    0.03084    0.01489
 24 O     0.00000   -0.00046    0.76510
 25 Mo    0.00000   -0.01444   -3.09469
 26 Mo    0.00000   -0.00291    2.36064
 27 O     2.47817   -0.00051   -0.42572
 28 O    -2.47817   -0.00051   -0.42572
 29 O    -0.00000    0.01076    2.33011
 30 O     0.00000   -0.01570   -2.99522
 31 Mo   -0.00000    0.26040   -0.09313
 32 Mo    0.00000   -0.00499   -0.01127
 33 O     2.61203   -0.03076   -0.26360
 34 O    -2.61203   -0.03076   -0.26360
 35 O    -0.00000    0.03498    2.22074
 36 O     0.00000   -0.01731    0.07679
 37 Mo    0.00000   -0.07838   -0.06764
 38 Mo    0.00000   -0.00389   -0.03429
 39 O    -0.00999   -0.00308    0.00328
 40 O     0.00999   -0.00308    0.00328
 41 O    -0.00000    0.11480    0.36373
 42 O     0.00000   -0.03092    0.04413
 43 Mo   -0.00000    0.05051    0.01640
 44 Mo   -0.00000    2.11770    0.51886
 45 O    -0.14500   -0.03959   -0.02178
 46 O     0.14500   -0.03959   -0.02178
 47 O     0.00000   -0.11315    0.08688
 48 O     0.00000   -0.00289    0.75939
 49 Mo   -0.00000    0.01542   -3.08596
 50 Mo   -0.00000    0.00410    2.34416
 51 O     2.47316    0.00039   -0.42751
 52 O    -2.47316    0.00039   -0.42751
 53 O    -0.00000    0.02194    2.33803
 54 O    -0.00000    0.00504   -2.99632
 55 Mo    0.00000   -0.03294    0.12049
 56 Mo    0.00000   -0.02730   -0.05423
 57 O     2.60585    0.02921   -0.27270
 58 O    -2.60585    0.02921   -0.27270
 59 O     0.00000   -0.06474    2.44214
 60 O     0.00000   -0.01775    0.03273
 61 Mo   -0.00000    0.04867    0.03856
 62 Mo    0.00000   -0.00762    0.02309
 63 O    -0.00369   -0.00469    0.00060
 64 O     0.00369   -0.00469    0.00060
 65 O    -0.00000    0.20732   -0.11681
 66 O    -0.00000    0.02838   -0.03317
 67 Mo   -0.00000    0.16365    0.00948
 68 Mo    0.00000   -0.36105    0.15756
 69 O     0.52634    0.29955   -0.66716
 70 O    -0.52634    0.29955   -0.66716
 71 O     0.00000   -0.08416   -0.08130
 72 O    -0.00000    0.04856    0.76277
 73 N     0.00000   -0.13136    0.66380
 74 O     0.00000   -0.24694   -0.79827
 75 N     0.00000   -2.40714    0.02151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.501244   27.065494    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.429153   25.892241    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.808555   24.574655    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.539815   24.760344    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:02  -3.28   +inf  -640.693141    3      1      
iter:   2  15:28:25  -3.58  -3.17  -640.871659    3      1      
iter:   3  15:30:50  -3.89  -2.52  -640.692482    3      1      
iter:   4  15:33:14  -4.25  -3.76  -640.692197    3      1      
iter:   5  15:35:37  -4.55  -3.90  -640.691461    3      1      
iter:   6  15:37:59  -4.88  -4.00  -640.692416    3      1      
iter:   7  15:40:21  -5.08  -4.03  -640.691452    2      1      
iter:   8  15:42:42  -5.34  -4.13  -640.692057    3      1      
iter:   9  15:45:02  -5.64  -4.42  -640.691609    2      1      
iter:  10  15:47:22  -6.07  -4.30  -640.692144    2      1      
iter:  11  15:49:41  -6.27  -4.34  -640.691869    2      1      
iter:  12  15:51:59  -6.32  -4.68  -640.691841    2      1      
iter:  13  15:54:16  -6.69  -4.73  -640.691985    2      1      
iter:  14  15:56:35  -6.87  -4.61  -640.691773    2      1      
iter:  15  15:58:54  -7.16  -4.98  -640.691829    2      1      
iter:  16  16:01:15  -7.20  -5.16  -640.691663    2      1      
iter:  17  16:03:34  -7.50  -4.68  -640.691796    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243204, -45.529812, -0.046029) |e|*Ang

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

Kinetic:       +224.213796
Potential:     -431.615849
External:        +0.000000
XC:            -446.050981
Entropy (-ST):   -1.267091
Local:          +13.394783
--------------------------
Free energy:   -641.325342
Extrapolated:  -640.691796

Fermi level: -4.90152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.77269    0.04803
  0   322     -4.72161    0.03154
  0   323     -4.71788    0.03055
  0   324     -4.71725    0.03038

  1   321     -5.01372    0.33527
  1   322     -4.99691    0.32084
  1   323     -4.96791    0.29339
  1   324     -4.92425    0.24736



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.76812
  1 Mo    0.00000   -0.01735   -3.06130
  2 Mo    0.00000   -0.00299    2.34857
  3 O     2.47516    0.00126   -0.42442
  4 O    -2.47516    0.00126   -0.42442
  5 O     0.00000   -0.01427    2.34451
  6 O     0.00000    0.00129   -3.01518
  7 Mo    0.00000   -0.16807   -0.17743
  8 Mo   -0.00000    0.05185   -0.20819
  9 O     2.62629    0.02457   -0.24326
 10 O    -2.62629    0.02457   -0.24326
 11 O     0.00000   -0.02237    2.22406
 12 O    -0.00000    0.03790    0.06917
 13 Mo    0.00000   -0.06635   -0.03703
 14 Mo   -0.00000    0.00917   -0.00657
 15 O     0.00056   -0.00071    0.00485
 16 O    -0.00056   -0.00071    0.00485
 17 O     0.00000   -0.27131    0.28067
 18 O     0.00000   -0.00522   -0.02577
 19 Mo    0.00000   -0.05632    0.00222
 20 Mo   -0.00000    0.17469   -1.08672
 21 O    -0.03659    0.13161    0.22807
 22 O     0.03659    0.13161    0.22807
 23 O    -0.00000    0.03099    0.01329
 24 O     0.00000   -0.00046    0.76496
 25 Mo    0.00000   -0.01451   -3.09512
 26 Mo    0.00000   -0.00291    2.36082
 27 O     2.47843   -0.00051   -0.42569
 28 O    -2.47843   -0.00051   -0.42569
 29 O    -0.00000    0.01076    2.33000
 30 O     0.00000   -0.01576   -2.99535
 31 Mo   -0.00000    0.26041   -0.09313
 32 Mo    0.00000   -0.00507   -0.01049
 33 O     2.61229   -0.03076   -0.26374
 34 O    -2.61229   -0.03076   -0.26374
 35 O    -0.00000    0.03499    2.22073
 36 O     0.00000   -0.01731    0.07584
 37 Mo    0.00000   -0.07714   -0.06634
 38 Mo    0.00000   -0.00392   -0.03341
 39 O    -0.01011   -0.00310    0.00312
 40 O     0.01011   -0.00310    0.00312
 41 O    -0.00000    0.11458    0.35912
 42 O     0.00000   -0.03028    0.04310
 43 Mo   -0.00000    0.04931    0.01917
 44 Mo   -0.00000    2.08734    0.46304
 45 O    -0.14175   -0.03991   -0.02621
 46 O     0.14175   -0.03991   -0.02621
 47 O     0.00000   -0.11184    0.08598
 48 O     0.00000   -0.00290    0.75922
 49 Mo   -0.00000    0.01549   -3.08635
 50 Mo   -0.00000    0.00411    2.34433
 51 O     2.47341    0.00040   -0.42748
 52 O    -2.47341    0.00040   -0.42748
 53 O    -0.00000    0.02194    2.33792
 54 O    -0.00000    0.00511   -2.99647
 55 Mo    0.00000   -0.03292    0.12059
 56 Mo    0.00000   -0.02721   -0.05365
 57 O     2.60605    0.02919   -0.27282
 58 O    -2.60605    0.02919   -0.27282
 59 O     0.00000   -0.06475    2.44209
 60 O     0.00000   -0.01742    0.03215
 61 Mo   -0.00000    0.04772    0.03859
 62 Mo    0.00000   -0.00753    0.02323
 63 O    -0.00385   -0.00465    0.00042
 64 O     0.00385   -0.00465    0.00042
 65 O    -0.00000    0.20659   -0.11563
 66 O    -0.00000    0.02804   -0.03340
 67 Mo   -0.00000    0.16276    0.01194
 68 Mo    0.00000   -0.35501    0.15362
 69 O     0.52219    0.29889   -0.66184
 70 O    -0.52219    0.29889   -0.66184
 71 O     0.00000   -0.08446   -0.08072
 72 O    -0.00000    0.02269    0.87015
 73 N     0.00000   -0.07533    0.32731
 74 O     0.00000   -0.20744   -0.73320
 75 N     0.00000   -2.48625    0.21027

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.506791   27.064581    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.414074   25.890777    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.800916   24.575611    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.538346   24.759662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:14:55  -2.83   +inf  -640.697251    3      1      
iter:   2  16:17:19  -3.42  -3.55  -640.701265    3      1      
iter:   3  16:19:43  -3.75  -2.98  -640.696853    3      1      
iter:   4  16:22:07  -3.93  -3.68  -640.694846    3      1      
iter:   5  16:24:32  -4.22  -3.98  -640.696044    3      1      
iter:   6  16:26:55  -4.59  -3.68  -640.694387    3      1      
iter:   7  16:29:17  -4.83  -3.99  -640.694546    3      1      
iter:   8  16:31:39  -4.94  -4.27  -640.694305    3      1      
iter:   9  16:33:59  -5.44  -4.23  -640.695380    2      1      
iter:  10  16:36:17  -5.73  -4.07  -640.694169    2      1      
iter:  11  16:38:35  -5.95  -4.21  -640.694949    3      1      
iter:  12  16:40:53  -6.03  -4.27  -640.694521    2      1      
iter:  13  16:43:12  -6.44  -4.64  -640.694563    2      1      
iter:  14  16:45:32  -6.66  -5.01  -640.694590    2      1      
iter:  15  16:47:52  -6.98  -5.00  -640.694386    2      1      
iter:  16  16:50:10  -7.27  -4.64  -640.694595    2      1      
iter:  17  16:52:13  -7.49  -5.16  -640.694579    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243241, -45.523840, -0.061073) |e|*Ang

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

Kinetic:       +224.199373
Potential:     -431.633875
External:        +0.000000
XC:            -446.019248
Entropy (-ST):   -1.266765
Local:          +13.392553
--------------------------
Free energy:   -641.327961
Extrapolated:  -640.694579

Fermi level: -4.91611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.78713    0.04798
  0   322     -4.73595    0.03148
  0   323     -4.73581    0.03144
  0   324     -4.73135    0.03026

  1   321     -5.02823    0.33521
  1   322     -5.01141    0.32077
  1   323     -4.98251    0.29340
  1   324     -4.93819    0.24665



Forces in eV/Ang:
  0 O    -0.00000    0.00694    0.76878
  1 Mo    0.00000   -0.01739   -3.06194
  2 Mo    0.00000   -0.00300    2.34791
  3 O     2.47478    0.00127   -0.42462
  4 O    -2.47478    0.00127   -0.42462
  5 O     0.00000   -0.01423    2.34426
  6 O     0.00000    0.00128   -3.01560
  7 Mo    0.00000   -0.16820   -0.17752
  8 Mo   -0.00000    0.05181   -0.20753
  9 O     2.62626    0.02454   -0.24336
 10 O    -2.62626    0.02454   -0.24336
 11 O     0.00000   -0.02241    2.22414
 12 O    -0.00000    0.03747    0.06827
 13 Mo    0.00000   -0.06739   -0.03814
 14 Mo   -0.00000    0.00914   -0.00585
 15 O     0.00074   -0.00067    0.00530
 16 O    -0.00074   -0.00067    0.00530
 17 O     0.00000   -0.27160    0.28002
 18 O     0.00000   -0.00532   -0.02472
 19 Mo    0.00000   -0.05508    0.00263
 20 Mo   -0.00000    0.18354   -1.06925
 21 O    -0.03639    0.13152    0.22768
 22 O     0.03639    0.13152    0.22768
 23 O    -0.00000    0.03133    0.00735
 24 O     0.00000   -0.00046    0.76564
 25 Mo    0.00000   -0.01458   -3.09589
 26 Mo    0.00000   -0.00290    2.36013
 27 O     2.47806   -0.00052   -0.42588
 28 O    -2.47806   -0.00052   -0.42588
 29 O    -0.00000    0.01077    2.32961
 30 O     0.00000   -0.01576   -2.99572
 31 Mo   -0.00000    0.26050   -0.09324
 32 Mo    0.00000   -0.00519   -0.00987
 33 O     2.61234   -0.03073   -0.26380
 34 O    -2.61234   -0.03073   -0.26380
 35 O    -0.00000    0.03505    2.22104
 36 O     0.00000   -0.01735    0.07496
 37 Mo    0.00000   -0.07549   -0.06457
 38 Mo    0.00000   -0.00421   -0.03232
 39 O    -0.01006   -0.00315    0.00329
 40 O     0.01006   -0.00315    0.00329
 41 O    -0.00000    0.11456    0.35333
 42 O     0.00000   -0.02941    0.04241
 43 Mo   -0.00000    0.04648    0.02190
 44 Mo   -0.00000    2.04765    0.40853
 45 O    -0.13765   -0.03952   -0.03082
 46 O     0.13765   -0.03952   -0.03082
 47 O     0.00000   -0.10920    0.08152
 48 O     0.00000   -0.00291    0.75983
 49 Mo   -0.00000    0.01557   -3.08703
 50 Mo   -0.00000    0.00411    2.34368
 51 O     2.47306    0.00040   -0.42766
 52 O    -2.47306    0.00040   -0.42766
 53 O    -0.00000    0.02191    2.33766
 54 O    -0.00000    0.00513   -2.99679
 55 Mo    0.00000   -0.03285    0.12059
 56 Mo    0.00000   -0.02707   -0.05314
 57 O     2.60597    0.02917   -0.27290
 58 O    -2.60597    0.02917   -0.27290
 59 O     0.00000   -0.06481    2.44220
 60 O     0.00000   -0.01702    0.03164
 61 Mo   -0.00000    0.04637    0.03824
 62 Mo    0.00000   -0.00719    0.02325
 63 O    -0.00363   -0.00465    0.00072
 64 O     0.00363   -0.00465    0.00072
 65 O    -0.00000    0.20508   -0.11366
 66 O    -0.00000    0.02735   -0.03273
 67 Mo   -0.00000    0.16147    0.01571
 68 Mo    0.00000   -0.34568    0.14980
 69 O     0.51378    0.29586   -0.65158
 70 O    -0.51378    0.29586   -0.65158
 71 O     0.00000   -0.08507   -0.08306
 72 O     0.00000   -0.05448    0.75796
 73 N    -0.00000    0.13812    0.47991
 74 O     0.00000   -0.14740   -0.67780
 75 N     0.00000   -2.55438    0.16238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.510835   27.062780    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.403307   25.887360    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.794332   24.580349    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.534856   24.760486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:59:13  -3.06   +inf  -640.696805    3      1      
iter:   2  17:01:37  -3.48  -3.19  -640.862533    3      1      
iter:   3  17:04:02  -3.85  -2.54  -640.695244    3      1      
iter:   4  17:06:27  -4.20  -3.63  -640.695814    3      1      
iter:   5  17:08:51  -4.39  -3.68  -640.695572    3      1      
iter:   6  17:11:14  -4.56  -3.94  -640.695300    2      1      
iter:   7  17:13:39  -5.08  -4.19  -640.695483    2      1      
iter:   8  17:16:03  -5.22  -4.17  -640.694623    3      1      
iter:   9  17:18:27  -5.55  -4.14  -640.695696    2      1      
iter:  10  17:20:50  -5.93  -4.16  -640.695019    2      1      
iter:  11  17:23:14  -6.06  -4.51  -640.695294    2      1      
iter:  12  17:25:37  -6.23  -4.51  -640.695088    2      1      
iter:  13  17:28:00  -6.48  -4.53  -640.695217    2      1      
iter:  14  17:30:23  -6.73  -4.67  -640.695145    2      1      
iter:  15  17:32:45  -6.88  -4.98  -640.695011    2      1      
iter:  16  17:35:04  -7.37  -4.81  -640.695375    2      1      
iter:  17  17:37:23  -7.40  -4.56  -640.695102    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243338, -45.520833, -0.080377) |e|*Ang

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

Kinetic:       +224.207797
Potential:     -431.653335
External:        +0.000000
XC:            -446.011106
Entropy (-ST):   -1.266507
Local:          +13.394796
--------------------------
Free energy:   -641.328356
Extrapolated:  -640.695102

Fermi level: -4.93458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80572    0.04802
  0   322     -4.75532    0.03172
  0   323     -4.75429    0.03144
  0   324     -4.74971    0.03023

  1   321     -5.04661    0.33514
  1   322     -5.02989    0.32078
  1   323     -5.00089    0.29332
  1   324     -4.95618    0.24613



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76940
  1 Mo    0.00000   -0.01745   -3.06221
  2 Mo    0.00000   -0.00301    2.34828
  3 O     2.47482    0.00126   -0.42427
  4 O    -2.47482    0.00126   -0.42427
  5 O     0.00000   -0.01424    2.34464
  6 O     0.00000    0.00126   -3.01540
  7 Mo    0.00000   -0.16824   -0.17721
  8 Mo   -0.00000    0.05182   -0.20658
  9 O     2.62638    0.02452   -0.24291
 10 O    -2.62638    0.02452   -0.24291
 11 O     0.00000   -0.02246    2.22451
 12 O    -0.00000    0.03723    0.06765
 13 Mo    0.00000   -0.06822   -0.03933
 14 Mo   -0.00000    0.00919   -0.00631
 15 O     0.00071   -0.00071    0.00549
 16 O    -0.00071   -0.00071    0.00549
 17 O     0.00000   -0.27239    0.27792
 18 O     0.00000   -0.00510   -0.02492
 19 Mo    0.00000   -0.05508    0.00540
 20 Mo   -0.00000    0.19557   -1.05865
 21 O    -0.03661    0.13182    0.22790
 22 O     0.03661    0.13182    0.22790
 23 O    -0.00000    0.03203    0.00556
 24 O     0.00000   -0.00047    0.76626
 25 Mo    0.00000   -0.01460   -3.09622
 26 Mo    0.00000   -0.00290    2.36051
 27 O     2.47811   -0.00052   -0.42554
 28 O    -2.47811   -0.00052   -0.42554
 29 O    -0.00000    0.01079    2.32994
 30 O     0.00000   -0.01579   -2.99553
 31 Mo   -0.00000    0.26053   -0.09296
 32 Mo    0.00000   -0.00533   -0.00907
 33 O     2.61249   -0.03071   -0.26335
 34 O    -2.61249   -0.03071   -0.26335
 35 O    -0.00000    0.03506    2.22131
 36 O     0.00000   -0.01742    0.07459
 37 Mo    0.00000   -0.07493   -0.06407
 38 Mo    0.00000   -0.00450   -0.03184
 39 O    -0.01015   -0.00319    0.00328
 40 O     0.01015   -0.00319    0.00328
 41 O    -0.00000    0.11406    0.35009
 42 O     0.00000   -0.02875    0.04120
 43 Mo   -0.00000    0.04507    0.02541
 44 Mo   -0.00000    2.05517    0.47443
 45 O    -0.13785   -0.03622   -0.03159
 46 O     0.13785   -0.03622   -0.03159
 47 O     0.00000   -0.10648    0.07794
 48 O     0.00000   -0.00290    0.76042
 49 Mo   -0.00000    0.01562   -3.08728
 50 Mo   -0.00000    0.00411    2.34403
 51 O     2.47312    0.00041   -0.42731
 52 O    -2.47312    0.00041   -0.42731
 53 O    -0.00000    0.02192    2.33803
 54 O    -0.00000    0.00519   -2.99657
 55 Mo    0.00000   -0.03282    0.12092
 56 Mo    0.00000   -0.02697   -0.05236
 57 O     2.60602    0.02916   -0.27246
 58 O    -2.60602    0.02916   -0.27246
 59 O     0.00000   -0.06483    2.44252
 60 O     0.00000   -0.01682    0.03141
 61 Mo   -0.00000    0.04572    0.03703
 62 Mo    0.00000   -0.00697    0.02260
 63 O    -0.00373   -0.00458    0.00067
 64 O     0.00373   -0.00458    0.00067
 65 O    -0.00000    0.20423   -0.11214
 66 O    -0.00000    0.02670   -0.03249
 67 Mo   -0.00000    0.15873    0.02386
 68 Mo    0.00000   -0.34088    0.15180
 69 O     0.50015    0.28879   -0.63983
 70 O    -0.50015    0.28879   -0.63983
 71 O     0.00000   -0.08557   -0.08500
 72 O     0.00000   -0.12899    0.57588
 73 N    -0.00000    0.18030    1.14755
 74 O     0.00000   -0.15417   -0.76213
 75 N     0.00000   -2.53211   -0.30964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.513827   27.058830    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.393880   25.885668    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.787141   24.588859    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.530328   24.759224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:29  -3.10   +inf  -640.703521    3      1      
iter:   2  17:52:48  -3.63  -3.28  -640.765840    3      1      
iter:   3  17:55:06  -3.94  -2.62  -640.696127    3      1      
iter:   4  17:57:23  -4.20  -3.66  -640.696430    3      1      
iter:   5  17:59:41  -4.48  -3.59  -640.694080    3      1      
iter:   6  18:02:01  -4.91  -3.91  -640.694298    3      1      
iter:   7  18:04:21  -5.20  -4.18  -640.694253    3      1      
iter:   8  18:06:40  -5.28  -4.31  -640.695610    3      1      
iter:   9  18:08:58  -5.69  -3.90  -640.694199    2      1      
iter:  10  18:11:15  -5.96  -4.40  -640.694105    2      1      
iter:  11  18:13:33  -6.32  -4.37  -640.694560    2      1      
iter:  12  18:15:52  -6.51  -4.35  -640.694226    2      1      
iter:  13  18:18:10  -6.63  -4.78  -640.694170    2      1      
iter:  14  18:20:29  -6.95  -4.72  -640.694428    2      1      
iter:  15  18:22:47  -7.00  -4.73  -640.694212    2      1      
iter:  16  18:25:06  -7.30  -4.87  -640.694281    2      1      
iter:  17  18:27:24  -7.64  -5.34  -640.694310    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243379, -45.519907, -0.091239) |e|*Ang

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

Kinetic:       +223.821138
Potential:     -431.347802
External:        +0.000000
XC:            -445.937915
Entropy (-ST):   -1.266307
Local:          +13.403423
--------------------------
Free energy:   -641.327464
Extrapolated:  -640.694310

Fermi level: -4.94511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81611    0.04797
  0   322     -4.76731    0.03212
  0   323     -4.76460    0.03138
  0   324     -4.76033    0.03025

  1   321     -5.05710    0.33510
  1   322     -5.04032    0.32068
  1   323     -5.01155    0.29344
  1   324     -4.96625    0.24562



Forces in eV/Ang:
  0 O    -0.00000    0.00697    0.76972
  1 Mo    0.00000   -0.01749   -3.06279
  2 Mo    0.00000   -0.00299    2.34795
  3 O     2.47449    0.00126   -0.42447
  4 O    -2.47449    0.00126   -0.42447
  5 O     0.00000   -0.01420    2.34424
  6 O     0.00000    0.00132   -3.01582
  7 Mo    0.00000   -0.16832   -0.17746
  8 Mo   -0.00000    0.05182   -0.20638
  9 O     2.62628    0.02451   -0.24334
 10 O    -2.62628    0.02451   -0.24334
 11 O     0.00000   -0.02251    2.22440
 12 O    -0.00000    0.03712    0.06697
 13 Mo    0.00000   -0.06920   -0.04063
 14 Mo   -0.00000    0.00919   -0.00631
 15 O     0.00069   -0.00080    0.00548
 16 O    -0.00069   -0.00080    0.00548
 17 O     0.00000   -0.27329    0.27647
 18 O     0.00000   -0.00486   -0.02424
 19 Mo    0.00000   -0.05534    0.00667
 20 Mo   -0.00000    0.20869   -1.04053
 21 O    -0.03646    0.13185    0.22619
 22 O     0.03646    0.13185    0.22619
 23 O    -0.00000    0.03217    0.00203
 24 O     0.00000   -0.00048    0.76658
 25 Mo    0.00000   -0.01461   -3.09683
 26 Mo    0.00000   -0.00290    2.36016
 27 O     2.47777   -0.00051   -0.42572
 28 O    -2.47777   -0.00051   -0.42572
 29 O    -0.00000    0.01076    2.32948
 30 O     0.00000   -0.01584   -2.99597
 31 Mo   -0.00000    0.26067   -0.09333
 32 Mo    0.00000   -0.00546   -0.00917
 33 O     2.61240   -0.03064   -0.26376
 34 O    -2.61240   -0.03064   -0.26376
 35 O    -0.00000    0.03508    2.22122
 36 O     0.00000   -0.01748    0.07431
 37 Mo    0.00000   -0.07479   -0.06364
 38 Mo    0.00000   -0.00460   -0.03127
 39 O    -0.01004   -0.00313    0.00321
 40 O     0.01004   -0.00313    0.00321
 41 O    -0.00000    0.11386    0.35003
 42 O     0.00000   -0.02791    0.04010
 43 Mo   -0.00000    0.04426    0.02643
 44 Mo   -0.00000    2.09506    0.65038
 45 O    -0.13803   -0.03001   -0.03736
 46 O     0.13803   -0.03001   -0.03736
 47 O     0.00000   -0.10315    0.07199
 48 O     0.00000   -0.00290    0.76070
 49 Mo   -0.00000    0.01568   -3.08783
 50 Mo   -0.00000    0.00409    2.34368
 51 O     2.47278    0.00040   -0.42751
 52 O    -2.47278    0.00040   -0.42751
 53 O    -0.00000    0.02192    2.33763
 54 O    -0.00000    0.00519   -2.99700
 55 Mo    0.00000   -0.03285    0.12075
 56 Mo    0.00000   -0.02690   -0.05219
 57 O     2.60583    0.02910   -0.27286
 58 O    -2.60583    0.02910   -0.27286
 59 O     0.00000   -0.06487    2.44245
 60 O     0.00000   -0.01670    0.03108
 61 Mo   -0.00000    0.04539    0.03593
 62 Mo    0.00000   -0.00686    0.02213
 63 O    -0.00359   -0.00455    0.00077
 64 O     0.00359   -0.00455    0.00077
 65 O    -0.00000    0.20354   -0.10974
 66 O    -0.00000    0.02599   -0.03207
 67 Mo   -0.00000    0.15449    0.03020
 68 Mo    0.00000   -0.33660    0.15545
 69 O     0.48197    0.27655   -0.62624
 70 O    -0.48197    0.27655   -0.62624
 71 O     0.00000   -0.08494   -0.08780
 72 O     0.00000   -0.15234    0.70253
 73 N    -0.00000    0.24071    1.08389
 74 O     0.00000   -0.18121   -0.95760
 75 N     0.00000   -2.54190   -0.35908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.511325   27.059676    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.398986   25.885835    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.788607   24.588704    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.531045   24.757611    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:37  -3.72   +inf  -640.695487    3      1      
iter:   2  18:43:57  -4.25  -3.58  -640.696048    3      1      
iter:   3  18:46:16  -4.57  -3.44  -640.700236    3      1      
iter:   4  18:48:34  -4.90  -3.43  -640.694660    2      1      
iter:   5  18:50:51  -5.09  -4.16  -640.694609    3      1      
iter:   6  18:53:10  -5.35  -4.28  -640.694813    3      1      
iter:   7  18:55:29  -5.57  -4.47  -640.694417    2      1      
iter:   8  18:57:49  -5.76  -4.27  -640.694614    3      1      
iter:   9  19:00:09  -6.06  -4.31  -640.695278    2      1      
iter:  10  19:02:28  -6.33  -4.20  -640.694691    2      1      
iter:  11  19:04:46  -6.82  -4.67  -640.694743    2      1      
iter:  12  19:07:04  -6.71  -4.81  -640.694931    2      1      
iter:  13  19:09:21  -7.03  -4.64  -640.694693    2      1      
iter:  14  19:11:40  -7.32  -5.06  -640.694837    2      1      
iter:  15  19:13:59  -7.48  -4.92  -640.694795    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243343, -45.520450, -0.086416) |e|*Ang

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

Kinetic:       +223.649356
Potential:     -431.210588
External:        +0.000000
XC:            -445.903270
Entropy (-ST):   -1.266451
Local:          +13.402933
--------------------------
Free energy:   -641.328021
Extrapolated:  -640.694795

Fermi level: -4.94043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81139    0.04795
  0   322     -4.76229    0.03203
  0   323     -4.75998    0.03140
  0   324     -4.75576    0.03028

  1   321     -5.05244    0.33511
  1   322     -5.03561    0.32066
  1   323     -5.00689    0.29347
  1   324     -4.96179    0.24586



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76981
  1 Mo    0.00000   -0.01748   -3.06240
  2 Mo    0.00000   -0.00300    2.34842
  3 O     2.47437    0.00126   -0.42425
  4 O    -2.47437    0.00126   -0.42425
  5 O     0.00000   -0.01421    2.34441
  6 O     0.00000    0.00130   -3.01561
  7 Mo    0.00000   -0.16828   -0.17745
  8 Mo   -0.00000    0.05182   -0.20669
  9 O     2.62625    0.02452   -0.24332
 10 O    -2.62625    0.02452   -0.24332
 11 O     0.00000   -0.02250    2.22435
 12 O    -0.00000    0.03714    0.06732
 13 Mo    0.00000   -0.06882   -0.04045
 14 Mo   -0.00000    0.00925   -0.00676
 15 O     0.00070   -0.00077    0.00533
 16 O    -0.00070   -0.00077    0.00533
 17 O     0.00000   -0.27331    0.27744
 18 O     0.00000   -0.00481   -0.02422
 19 Mo    0.00000   -0.05542    0.00553
 20 Mo   -0.00000    0.20239   -1.05072
 21 O    -0.03615    0.13174    0.22498
 22 O     0.03615    0.13174    0.22498
 23 O    -0.00000    0.03212    0.00290
 24 O     0.00000   -0.00048    0.76668
 25 Mo    0.00000   -0.01459   -3.09640
 26 Mo    0.00000   -0.00290    2.36063
 27 O     2.47766   -0.00052   -0.42550
 28 O    -2.47766   -0.00052   -0.42550
 29 O    -0.00000    0.01076    2.32967
 30 O     0.00000   -0.01582   -2.99577
 31 Mo   -0.00000    0.26062   -0.09331
 32 Mo    0.00000   -0.00542   -0.00939
 33 O     2.61232   -0.03066   -0.26373
 34 O    -2.61232   -0.03066   -0.26373
 35 O    -0.00000    0.03507    2.22117
 36 O     0.00000   -0.01741    0.07457
 37 Mo    0.00000   -0.07499   -0.06413
 38 Mo    0.00000   -0.00464   -0.03220
 39 O    -0.00998   -0.00313    0.00313
 40 O     0.00998   -0.00313    0.00313
 41 O    -0.00000    0.11356    0.35051
 42 O     0.00000   -0.02822    0.04059
 43 Mo   -0.00000    0.04486    0.02525
 44 Mo   -0.00000    2.10514    0.65810
 45 O    -0.13641   -0.03016   -0.03937
 46 O     0.13641   -0.03016   -0.03937
 47 O     0.00000   -0.10343    0.07299
 48 O     0.00000   -0.00290    0.76080
 49 Mo   -0.00000    0.01565   -3.08742
 50 Mo   -0.00000    0.00411    2.34417
 51 O     2.47267    0.00041   -0.42729
 52 O    -2.47267    0.00041   -0.42729
 53 O    -0.00000    0.02193    2.33781
 54 O    -0.00000    0.00520   -2.99682
 55 Mo    0.00000   -0.03286    0.12073
 56 Mo    0.00000   -0.02696   -0.05243
 57 O     2.60580    0.02911   -0.27283
 58 O    -2.60580    0.02911   -0.27283
 59 O     0.00000   -0.06486    2.44241
 60 O     0.00000   -0.01681    0.03119
 61 Mo   -0.00000    0.04553    0.03559
 62 Mo    0.00000   -0.00688    0.02165
 63 O    -0.00356   -0.00460    0.00058
 64 O     0.00356   -0.00460    0.00058
 65 O    -0.00000    0.20416   -0.11060
 66 O    -0.00000    0.02624   -0.03209
 67 Mo   -0.00000    0.15470    0.02956
 68 Mo    0.00000   -0.33872    0.15485
 69 O     0.48313    0.27738   -0.62601
 70 O    -0.48313    0.27738   -0.62601
 71 O     0.00000   -0.08540   -0.08751
 72 O     0.00000   -0.12210    0.67708
 73 N    -0.00000    0.15351    0.92407
 74 O     0.00000   -0.18576   -0.96735
 75 N     0.00000   -2.54374   -0.14919

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.509140   27.058987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.401207   25.885150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.787304   24.589692    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.530877   24.755880    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:09  -4.12   +inf  -640.693760    3      1      
iter:   2  19:30:31  -3.93  -3.26  -640.836477    3      1      
iter:   3  19:32:51  -4.18  -2.58  -640.694428    3      1      
iter:   4  19:35:10  -4.72  -4.23  -640.693627    2      1      
iter:   5  19:37:28  -5.09  -4.17  -640.694143    2      1      
iter:   6  19:39:46  -5.63  -4.57  -640.694146    2      1      
iter:   7  19:42:04  -5.82  -4.40  -640.693896    2      1      
iter:   8  19:44:24  -6.19  -4.50  -640.694130    2      1      
iter:   9  19:46:44  -6.28  -4.90  -640.694046    2      1      
iter:  10  19:49:03  -6.43  -4.86  -640.694009    2      1      
iter:  11  19:51:21  -6.96  -4.91  -640.693970    2      1      
iter:  12  19:53:39  -7.18  -4.82  -640.694093    2      1      
iter:  13  19:55:57  -7.71  -5.40  -640.694119    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243345, -45.520620, -0.083830) |e|*Ang

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

Kinetic:       +223.555538
Potential:     -431.130190
External:        +0.000000
XC:            -445.889506
Entropy (-ST):   -1.266561
Local:          +13.403320
--------------------------
Free energy:   -641.327399
Extrapolated:  -640.694119

Fermi level: -4.93796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80896    0.04797
  0   322     -4.75940    0.03191
  0   323     -4.75752    0.03140
  0   324     -4.75333    0.03029

  1   321     -5.04998    0.33512
  1   322     -5.03317    0.32069
  1   323     -5.00441    0.29345
  1   324     -4.95929    0.24583



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.76960
  1 Mo    0.00000   -0.01749   -3.06248
  2 Mo    0.00000   -0.00299    2.34823
  3 O     2.47457    0.00127   -0.42437
  4 O    -2.47457    0.00127   -0.42437
  5 O     0.00000   -0.01422    2.34414
  6 O     0.00000    0.00130   -3.01543
  7 Mo    0.00000   -0.16831   -0.17735
  8 Mo   -0.00000    0.05180   -0.20692
  9 O     2.62627    0.02453   -0.24355
 10 O    -2.62627    0.02453   -0.24355
 11 O     0.00000   -0.02252    2.22437
 12 O    -0.00000    0.03697    0.06714
 13 Mo    0.00000   -0.06883   -0.04040
 14 Mo   -0.00000    0.00924   -0.00669
 15 O     0.00064   -0.00078    0.00518
 16 O    -0.00064   -0.00078    0.00518
 17 O     0.00000   -0.27365    0.27698
 18 O     0.00000   -0.00482   -0.02423
 19 Mo    0.00000   -0.05558    0.00549
 20 Mo   -0.00000    0.20136   -1.05206
 21 O    -0.03630    0.13182    0.22550
 22 O     0.03630    0.13182    0.22550
 23 O    -0.00000    0.03234    0.00348
 24 O     0.00000   -0.00049    0.76644
 25 Mo    0.00000   -0.01455   -3.09644
 26 Mo    0.00000   -0.00291    2.36043
 27 O     2.47785   -0.00052   -0.42562
 28 O    -2.47785   -0.00052   -0.42562
 29 O    -0.00000    0.01076    2.32953
 30 O     0.00000   -0.01584   -2.99560
 31 Mo   -0.00000    0.26066   -0.09326
 32 Mo    0.00000   -0.00543   -0.00952
 33 O     2.61233   -0.03067   -0.26399
 34 O    -2.61233   -0.03067   -0.26399
 35 O    -0.00000    0.03507    2.22108
 36 O     0.00000   -0.01738    0.07457
 37 Mo    0.00000   -0.07464   -0.06409
 38 Mo    0.00000   -0.00472   -0.03213
 39 O    -0.01007   -0.00313    0.00296
 40 O     0.01007   -0.00313    0.00296
 41 O    -0.00000    0.11349    0.34993
 42 O     0.00000   -0.02821    0.04060
 43 Mo   -0.00000    0.04505    0.02477
 44 Mo   -0.00000    2.11375    0.67322
 45 O    -0.13492   -0.02952   -0.04108
 46 O     0.13492   -0.02952   -0.04108
 47 O     0.00000   -0.10342    0.07352
 48 O     0.00000   -0.00289    0.76058
 49 Mo   -0.00000    0.01563   -3.08745
 50 Mo   -0.00000    0.00411    2.34397
 51 O     2.47287    0.00040   -0.42741
 52 O    -2.47287    0.00040   -0.42741
 53 O    -0.00000    0.02194    2.33757
 54 O    -0.00000    0.00523   -2.99665
 55 Mo    0.00000   -0.03286    0.12083
 56 Mo    0.00000   -0.02694   -0.05260
 57 O     2.60581    0.02911   -0.27307
 58 O    -2.60581    0.02911   -0.27307
 59 O     0.00000   -0.06484    2.44242
 60 O     0.00000   -0.01670    0.03112
 61 Mo   -0.00000    0.04521    0.03553
 62 Mo    0.00000   -0.00680    0.02186
 63 O    -0.00365   -0.00459    0.00042
 64 O     0.00365   -0.00459    0.00042
 65 O    -0.00000    0.20414   -0.11050
 66 O    -0.00000    0.02621   -0.03218
 67 Mo   -0.00000    0.15438    0.02947
 68 Mo    0.00000   -0.33847    0.15611
 69 O     0.47999    0.27584   -0.62332
 70 O    -0.47999    0.27584   -0.62332
 71 O     0.00000   -0.08522   -0.08702
 72 O     0.00000   -0.09437    0.69481
 73 N    -0.00000    0.12722    0.79444
 74 O     0.00000   -0.16936   -0.98817
 75 N     0.00000   -2.55819   -0.02913

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.505424   27.055575    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.402766   25.882278    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.781795   24.593446    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.529116   24.752520    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:09:35  -3.57   +inf  -640.693194    3      1      
iter:   2  20:11:56  -3.84  -3.24  -640.824600    3      1      
iter:   3  20:14:15  -4.15  -2.59  -640.691698    3      1      
iter:   4  20:16:33  -4.51  -3.65  -640.692062    3      1      
iter:   5  20:18:50  -4.62  -3.82  -640.691618    3      1      
iter:   6  20:21:08  -5.39  -4.21  -640.691656    2      1      
iter:   7  20:23:28  -5.66  -4.45  -640.691756    2      1      
iter:   8  20:25:47  -5.53  -4.45  -640.690500    2      1      
iter:   9  20:28:05  -5.97  -3.81  -640.691685    2      1      
iter:  10  20:30:22  -6.20  -4.55  -640.691597    2      1      
iter:  11  20:32:40  -6.48  -4.72  -640.691505    2      1      
iter:  12  20:34:58  -6.70  -4.80  -640.691498    2      1      
iter:  13  20:37:17  -6.91  -4.69  -640.691610    2      1      
iter:  14  20:39:35  -7.18  -4.92  -640.691479    2      1      
iter:  15  20:41:54  -7.47  -4.99  -640.691593    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243326, -45.520734, -0.081620) |e|*Ang

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

Kinetic:       +223.545260
Potential:     -431.110097
External:        +0.000000
XC:            -445.898964
Entropy (-ST):   -1.266546
Local:          +13.405481
--------------------------
Free energy:   -641.324866
Extrapolated:  -640.691593

Fermi level: -4.93589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80683    0.04795
  0   322     -4.75683    0.03178
  0   323     -4.75541    0.03139
  0   324     -4.75129    0.03030

  1   321     -5.04797    0.33517
  1   322     -5.03111    0.32069
  1   323     -5.00243    0.29355
  1   324     -4.95707    0.24567



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.76941
  1 Mo    0.00000   -0.01755   -3.06270
  2 Mo    0.00000   -0.00300    2.34753
  3 O     2.47432    0.00126   -0.42476
  4 O    -2.47432    0.00126   -0.42476
  5 O     0.00000   -0.01424    2.34398
  6 O     0.00000    0.00131   -3.01584
  7 Mo    0.00000   -0.16831   -0.17770
  8 Mo   -0.00000    0.05178   -0.20704
  9 O     2.62632    0.02453   -0.24360
 10 O    -2.62632    0.02453   -0.24360
 11 O     0.00000   -0.02255    2.22420
 12 O    -0.00000    0.03683    0.06693
 13 Mo    0.00000   -0.06927   -0.04076
 14 Mo   -0.00000    0.00929   -0.00674
 15 O     0.00071   -0.00074    0.00521
 16 O    -0.00071   -0.00074    0.00521
 17 O     0.00000   -0.27473    0.27542
 18 O     0.00000   -0.00485   -0.02394
 19 Mo    0.00000   -0.05611    0.00526
 20 Mo   -0.00000    0.20407   -1.05361
 21 O    -0.03596    0.13177    0.22673
 22 O     0.03596    0.13177    0.22673
 23 O    -0.00000    0.03269    0.00456
 24 O     0.00000   -0.00050    0.76622
 25 Mo    0.00000   -0.01448   -3.09668
 26 Mo    0.00000   -0.00290    2.35976
 27 O     2.47760   -0.00052   -0.42601
 28 O    -2.47760   -0.00052   -0.42601
 29 O    -0.00000    0.01075    2.32924
 30 O     0.00000   -0.01582   -2.99602
 31 Mo   -0.00000    0.26065   -0.09367
 32 Mo    0.00000   -0.00550   -0.00988
 33 O     2.61239   -0.03066   -0.26402
 34 O    -2.61239   -0.03066   -0.26402
 35 O    -0.00000    0.03509    2.22084
 36 O     0.00000   -0.01746    0.07454
 37 Mo    0.00000   -0.07357   -0.06405
 38 Mo    0.00000   -0.00481   -0.03198
 39 O    -0.01001   -0.00315    0.00290
 40 O     0.01001   -0.00315    0.00290
 41 O    -0.00000    0.11331    0.34736
 42 O     0.00000   -0.02784    0.04067
 43 Mo   -0.00000    0.04489    0.02358
 44 Mo   -0.00000    2.13145    0.72336
 45 O    -0.13181   -0.02734   -0.04473
 46 O     0.13181   -0.02734   -0.04473
 47 O     0.00000   -0.10279    0.07360
 48 O     0.00000   -0.00288    0.76036
 49 Mo   -0.00000    0.01561   -3.08765
 50 Mo   -0.00000    0.00411    2.34330
 51 O     2.47262    0.00041   -0.42780
 52 O    -2.47262    0.00041   -0.42780
 53 O    -0.00000    0.02197    2.33738
 54 O    -0.00000    0.00520   -2.99706
 55 Mo    0.00000   -0.03285    0.12046
 56 Mo    0.00000   -0.02686   -0.05275
 57 O     2.60584    0.02910   -0.27310
 58 O    -2.60584    0.02910   -0.27310
 59 O     0.00000   -0.06486    2.44207
 60 O     0.00000   -0.01656    0.03098
 61 Mo   -0.00000    0.04436    0.03448
 62 Mo    0.00000   -0.00681    0.02192
 63 O    -0.00347   -0.00459    0.00049
 64 O     0.00347   -0.00459    0.00049
 65 O    -0.00000    0.20364   -0.11003
 66 O    -0.00000    0.02586   -0.03198
 67 Mo   -0.00000    0.15311    0.03000
 68 Mo    0.00000   -0.33617    0.15754
 69 O     0.46915    0.27026   -0.61281
 70 O    -0.46915    0.27026   -0.61281
 71 O     0.00000   -0.08453   -0.08612
 72 O     0.00000   -0.05661    0.75239
 73 N    -0.00000    0.08403    0.70107
 74 O     0.00000   -0.13191   -1.05444
 75 N     0.00000   -2.58342    0.02018

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.501926   27.051813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.403646   25.878369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.775991   24.595953    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.527592   24.748749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:51:07  -3.58   +inf  -640.693089    3      1      
iter:   2  20:53:32  -3.55  -3.07  -641.009356    3      1      
iter:   3  20:55:56  -3.87  -2.39  -640.688364    3      1      
iter:   4  20:58:18  -4.44  -3.84  -640.688359    2      1      
iter:   5  21:00:40  -4.68  -3.95  -640.688250    3      1      
iter:   6  21:03:01  -4.96  -3.94  -640.688251    2      1      
iter:   7  21:05:20  -5.47  -4.35  -640.688333    2      1      
iter:   8  21:07:37  -5.48  -4.35  -640.687062    2      1      
iter:   9  21:09:55  -6.01  -3.82  -640.688293    2      1      
iter:  10  21:12:13  -6.23  -4.48  -640.688169    2      1      
iter:  11  21:14:32  -6.33  -4.69  -640.688107    2      1      
iter:  12  21:16:52  -6.49  -4.68  -640.687987    2      1      
iter:  13  21:19:12  -6.90  -4.69  -640.688123    2      1      
iter:  14  21:21:30  -7.06  -4.91  -640.687863    2      1      
iter:  15  21:23:48  -7.27  -4.58  -640.688097    2      1      
iter:  16  21:25:51  -7.36  -5.26  -640.688103    2      1      
iter:  17  21:27:51  -7.64  -5.34  -640.688072    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243318, -45.519837, -0.081475) |e|*Ang

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

Kinetic:       +223.670607
Potential:     -431.201588
External:        +0.000000
XC:            -445.928902
Entropy (-ST):   -1.266697
Local:          +13.405160
--------------------------
Free energy:   -641.321420
Extrapolated:  -640.688072

Fermi level: -4.93565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80682    0.04803
  0   322     -4.75606    0.03163
  0   323     -4.75518    0.03139
  0   324     -4.75100    0.03028

  1   321     -5.04772    0.33516
  1   322     -5.03098    0.32079
  1   323     -5.00207    0.29342
  1   324     -4.95664    0.24545



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.76926
  1 Mo    0.00000   -0.01760   -3.06273
  2 Mo    0.00000   -0.00300    2.34781
  3 O     2.47473    0.00126   -0.42465
  4 O    -2.47473    0.00126   -0.42465
  5 O     0.00000   -0.01426    2.34419
  6 O     0.00000    0.00132   -3.01558
  7 Mo    0.00000   -0.16832   -0.17729
  8 Mo   -0.00000    0.05177   -0.20637
  9 O     2.62639    0.02454   -0.24351
 10 O    -2.62639    0.02454   -0.24351
 11 O     0.00000   -0.02259    2.22430
 12 O    -0.00000    0.03656    0.06679
 13 Mo    0.00000   -0.06961   -0.04109
 14 Mo   -0.00000    0.00934   -0.00704
 15 O     0.00063   -0.00077    0.00523
 16 O    -0.00063   -0.00077    0.00523
 17 O     0.00000   -0.27588    0.27372
 18 O     0.00000   -0.00477   -0.02366
 19 Mo    0.00000   -0.05643    0.00518
 20 Mo   -0.00000    0.20697   -1.05319
 21 O    -0.03600    0.13194    0.22744
 22 O     0.03600    0.13194    0.22744
 23 O    -0.00000    0.03351    0.00562
 24 O     0.00000   -0.00050    0.76605
 25 Mo    0.00000   -0.01441   -3.09672
 26 Mo    0.00000   -0.00289    2.36002
 27 O     2.47800   -0.00052   -0.42589
 28 O    -2.47800   -0.00052   -0.42589
 29 O    -0.00000    0.01074    2.32935
 30 O     0.00000   -0.01585   -2.99576
 31 Mo   -0.00000    0.26064   -0.09329
 32 Mo    0.00000   -0.00558   -0.00935
 33 O     2.61245   -0.03066   -0.26391
 34 O    -2.61245   -0.03066   -0.26391
 35 O    -0.00000    0.03509    2.22091
 36 O     0.00000   -0.01749    0.07440
 37 Mo    0.00000   -0.07216   -0.06346
 38 Mo    0.00000   -0.00490   -0.03208
 39 O    -0.01015   -0.00315    0.00274
 40 O     0.01015   -0.00315    0.00274
 41 O    -0.00000    0.11307    0.34397
 42 O     0.00000   -0.02750    0.04080
 43 Mo   -0.00000    0.04452    0.02366
 44 Mo   -0.00000    2.12584    0.73185
 45 O    -0.12824   -0.02570   -0.04882
 46 O     0.12824   -0.02570   -0.04882
 47 O     0.00000   -0.10244    0.07380
 48 O     0.00000   -0.00288    0.76018
 49 Mo   -0.00000    0.01559   -3.08766
 50 Mo   -0.00000    0.00411    2.34357
 51 O     2.47304    0.00041   -0.42769
 52 O    -2.47304    0.00041   -0.42769
 53 O    -0.00000    0.02200    2.33758
 54 O    -0.00000    0.00524   -2.99683
 55 Mo    0.00000   -0.03284    0.12090
 56 Mo    0.00000   -0.02678   -0.05212
 57 O     2.60586    0.02908   -0.27300
 58 O    -2.60586    0.02908   -0.27300
 59 O     0.00000   -0.06486    2.44215
 60 O     0.00000   -0.01637    0.03091
 61 Mo   -0.00000    0.04314    0.03370
 62 Mo    0.00000   -0.00676    0.02172
 63 O    -0.00363   -0.00455    0.00032
 64 O     0.00363   -0.00455    0.00032
 65 O    -0.00000    0.20316   -0.10889
 66 O    -0.00000    0.02543   -0.03182
 67 Mo   -0.00000    0.15221    0.03079
 68 Mo    0.00000   -0.33170    0.15567
 69 O     0.46019    0.26628   -0.60471
 70 O    -0.46019    0.26628   -0.60471
 71 O     0.00000   -0.08423   -0.08539
 72 O     0.00000   -0.02715    0.74858
 73 N    -0.00000    0.03167    0.72428
 74 O     0.00000   -0.08276   -1.08250
 75 N     0.00000   -2.61595   -0.00882

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.500293   27.049215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.403670   25.875558    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.774345   24.594768    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.527477   24.746659    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:09  -4.09   +inf  -640.687680    3      1      
iter:   2  21:37:32  -4.30  -3.43  -640.728758    3      1      
iter:   3  21:39:57  -4.60  -2.86  -640.684947    3      1      
iter:   4  21:42:21  -5.03  -3.40  -640.685998    3      1      
iter:   5  21:44:46  -5.34  -4.14  -640.686519    3      1      
iter:   6  21:47:10  -5.39  -4.11  -640.685999    3      1      
iter:   7  21:49:34  -5.97  -4.44  -640.686135    2      1      
iter:   8  21:51:57  -6.18  -4.36  -640.685878    2      1      
iter:   9  21:54:21  -6.29  -4.74  -640.685832    2      1      
iter:  10  21:56:44  -6.77  -4.83  -640.686033    2      1      
iter:  11  21:59:05  -6.70  -4.48  -640.685819    2      1      
iter:  12  22:01:23  -6.93  -4.97  -640.685944    2      1      
iter:  13  22:03:41  -7.24  -4.75  -640.685771    2      1      
iter:  14  22:05:59  -7.48  -4.94  -640.685823    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243271, -45.519136, -0.079926) |e|*Ang

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

Kinetic:       +223.999137
Potential:     -431.463953
External:        +0.000000
XC:            -445.989993
Entropy (-ST):   -1.266669
Local:          +13.402321
--------------------------
Free energy:   -641.319158
Extrapolated:  -640.685823

Fermi level: -4.93414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80519    0.04799
  0   322     -4.75473    0.03168
  0   323     -4.75368    0.03140
  0   324     -4.74935    0.03025

  1   321     -5.04623    0.33518
  1   322     -5.02941    0.32074
  1   323     -5.00061    0.29348
  1   324     -4.95516    0.24550



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.76930
  1 Mo    0.00000   -0.01761   -3.06230
  2 Mo    0.00000   -0.00300    2.34788
  3 O     2.47463    0.00125   -0.42464
  4 O    -2.47463    0.00125   -0.42464
  5 O     0.00000   -0.01424    2.34425
  6 O     0.00000    0.00133   -3.01562
  7 Mo    0.00000   -0.16832   -0.17742
  8 Mo   -0.00000    0.05174   -0.20624
  9 O     2.62627    0.02453   -0.24334
 10 O    -2.62627    0.02453   -0.24334
 11 O     0.00000   -0.02259    2.22457
 12 O    -0.00000    0.03646    0.06692
 13 Mo    0.00000   -0.06970   -0.04100
 14 Mo   -0.00000    0.00931   -0.00675
 15 O     0.00054   -0.00067    0.00552
 16 O    -0.00054   -0.00067    0.00552
 17 O     0.00000   -0.27644    0.27316
 18 O     0.00000   -0.00494   -0.02336
 19 Mo    0.00000   -0.05682    0.00315
 20 Mo   -0.00000    0.20656   -1.05762
 21 O    -0.03563    0.13202    0.22787
 22 O     0.03563    0.13202    0.22787
 23 O    -0.00000    0.03349    0.00607
 24 O     0.00000   -0.00051    0.76608
 25 Mo    0.00000   -0.01439   -3.09630
 26 Mo    0.00000   -0.00289    2.36011
 27 O     2.47789   -0.00052   -0.42587
 28 O    -2.47789   -0.00052   -0.42587
 29 O    -0.00000    0.01074    2.32941
 30 O     0.00000   -0.01579   -2.99577
 31 Mo   -0.00000    0.26065   -0.09346
 32 Mo    0.00000   -0.00559   -0.00935
 33 O     2.61232   -0.03065   -0.26374
 34 O    -2.61232   -0.03065   -0.26374
 35 O    -0.00000    0.03512    2.22103
 36 O     0.00000   -0.01750    0.07442
 37 Mo    0.00000   -0.07154   -0.06288
 38 Mo    0.00000   -0.00499   -0.03201
 39 O    -0.01027   -0.00322    0.00299
 40 O     0.01027   -0.00322    0.00299
 41 O    -0.00000    0.11326    0.34197
 42 O     0.00000   -0.02748    0.04158
 43 Mo   -0.00000    0.04444    0.02165
 44 Mo   -0.00000    2.10733    0.67098
 45 O    -0.12535   -0.02610   -0.05195
 46 O     0.12535   -0.02610   -0.05195
 47 O     0.00000   -0.10278    0.07402
 48 O     0.00000   -0.00287    0.76021
 49 Mo   -0.00000    0.01558   -3.08722
 50 Mo   -0.00000    0.00409    2.34365
 51 O     2.47292    0.00041   -0.42767
 52 O    -2.47292    0.00041   -0.42767
 53 O    -0.00000    0.02198    2.33765
 54 O    -0.00000    0.00517   -2.99686
 55 Mo    0.00000   -0.03284    0.12069
 56 Mo    0.00000   -0.02676   -0.05197
 57 O     2.60572    0.02907   -0.27283
 58 O    -2.60572    0.02907   -0.27283
 59 O     0.00000   -0.06488    2.44214
 60 O     0.00000   -0.01629    0.03096
 61 Mo   -0.00000    0.04264    0.03382
 62 Mo    0.00000   -0.00665    0.02212
 63 O    -0.00362   -0.00458    0.00063
 64 O     0.00362   -0.00458    0.00063
 65 O    -0.00000    0.20301   -0.10881
 66 O    -0.00000    0.02545   -0.03162
 67 Mo   -0.00000    0.15292    0.02751
 68 Mo    0.00000   -0.32948    0.15064
 69 O     0.46053    0.26759   -0.60389
 70 O    -0.46053    0.26759   -0.60389
 71 O     0.00000   -0.08414   -0.08510
 72 O     0.00000   -0.02101    0.73185
 73 N    -0.00000    0.01289    0.80803
 74 O     0.00000   -0.05820   -1.02666
 75 N     0.00000   -2.62481   -0.08330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.499882   27.046871    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.402322   25.872935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.775300   24.592029    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.527937   24.744948    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:12:32  -4.05   +inf  -640.687569    3      1      
iter:   2  22:14:55  -3.76  -3.16  -640.895215    3      1      
iter:   3  22:17:19  -4.08  -2.49  -640.683418    3      1      
iter:   4  22:19:43  -4.60  -3.52  -640.683743    3      1      
iter:   5  22:22:07  -5.10  -4.08  -640.683866    3      1      
iter:   6  22:24:31  -5.29  -4.22  -640.683677    2      1      
iter:   7  22:26:55  -5.73  -4.42  -640.683806    2      1      
iter:   8  22:29:19  -5.91  -4.37  -640.683389    2      1      
iter:   9  22:31:43  -6.24  -4.61  -640.683659    2      1      
iter:  10  22:34:07  -6.44  -4.63  -640.683510    2      1      
iter:  11  22:36:31  -6.70  -4.89  -640.683553    2      1      
iter:  12  22:38:54  -6.89  -4.88  -640.683513    2      1      
iter:  13  22:41:18  -7.24  -4.90  -640.683541    2      1      
iter:  14  22:43:18  -7.50  -4.99  -640.683508    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243281, -45.518809, -0.079270) |e|*Ang

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

Kinetic:       +224.300181
Potential:     -431.703546
External:        +0.000000
XC:            -446.045899
Entropy (-ST):   -1.266792
Local:          +13.399152
--------------------------
Free energy:   -641.316905
Extrapolated:  -640.683508

Fermi level: -4.93351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80460    0.04800
  0   322     -4.75461    0.03182
  0   323     -4.75310    0.03141
  0   324     -4.74861    0.03022

  1   321     -5.04560    0.33518
  1   322     -5.02880    0.32076
  1   323     -4.99990    0.29339
  1   324     -4.95459    0.24556



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.76926
  1 Mo    0.00000   -0.01760   -3.06225
  2 Mo    0.00000   -0.00300    2.34798
  3 O     2.47468    0.00126   -0.42452
  4 O    -2.47468    0.00126   -0.42452
  5 O     0.00000   -0.01424    2.34430
  6 O     0.00000    0.00131   -3.01545
  7 Mo    0.00000   -0.16830   -0.17732
  8 Mo   -0.00000    0.05172   -0.20626
  9 O     2.62633    0.02454   -0.24334
 10 O    -2.62633    0.02454   -0.24334
 11 O     0.00000   -0.02259    2.22457
 12 O    -0.00000    0.03635    0.06703
 13 Mo    0.00000   -0.06941   -0.04110
 14 Mo   -0.00000    0.00929   -0.00684
 15 O     0.00056   -0.00065    0.00542
 16 O    -0.00056   -0.00065    0.00542
 17 O     0.00000   -0.27658    0.27202
 18 O     0.00000   -0.00508   -0.02346
 19 Mo    0.00000   -0.05687    0.00210
 20 Mo   -0.00000    0.20434   -1.05867
 21 O    -0.03545    0.13221    0.22826
 22 O     0.03545    0.13221    0.22826
 23 O    -0.00000    0.03382    0.00703
 24 O     0.00000   -0.00050    0.76604
 25 Mo    0.00000   -0.01442   -3.09625
 26 Mo    0.00000   -0.00289    2.36020
 27 O     2.47794   -0.00052   -0.42576
 28 O    -2.47794   -0.00052   -0.42576
 29 O    -0.00000    0.01076    2.32949
 30 O     0.00000   -0.01580   -2.99559
 31 Mo   -0.00000    0.26063   -0.09336
 32 Mo    0.00000   -0.00556   -0.00921
 33 O     2.61236   -0.03066   -0.26375
 34 O    -2.61236   -0.03066   -0.26375
 35 O    -0.00000    0.03511    2.22114
 36 O     0.00000   -0.01742    0.07437
 37 Mo    0.00000   -0.07152   -0.06248
 38 Mo    0.00000   -0.00498   -0.03216
 39 O    -0.01031   -0.00323    0.00283
 40 O     0.01031   -0.00323    0.00283
 41 O    -0.00000    0.11353    0.34105
 42 O     0.00000   -0.02748    0.04186
 43 Mo   -0.00000    0.04425    0.02170
 44 Mo   -0.00000    2.08268    0.60027
 45 O    -0.12330   -0.02773   -0.05315
 46 O     0.12330   -0.02773   -0.05315
 47 O     0.00000   -0.10358    0.07532
 48 O     0.00000   -0.00288    0.76018
 49 Mo   -0.00000    0.01559   -3.08718
 50 Mo   -0.00000    0.00409    2.34376
 51 O     2.47298    0.00041   -0.42756
 52 O    -2.47298    0.00041   -0.42756
 53 O    -0.00000    0.02198    2.33769
 54 O    -0.00000    0.00520   -2.99670
 55 Mo    0.00000   -0.03284    0.12080
 56 Mo    0.00000   -0.02678   -0.05189
 57 O     2.60578    0.02907   -0.27284
 58 O    -2.60578    0.02907   -0.27284
 59 O     0.00000   -0.06486    2.44219
 60 O     0.00000   -0.01625    0.03089
 61 Mo   -0.00000    0.04243    0.03422
 62 Mo    0.00000   -0.00661    0.02231
 63 O    -0.00366   -0.00461    0.00050
 64 O     0.00366   -0.00461    0.00050
 65 O    -0.00000    0.20315   -0.10895
 66 O    -0.00000    0.02544   -0.03162
 67 Mo   -0.00000    0.15427    0.02530
 68 Mo    0.00000   -0.32805    0.14732
 69 O     0.46563    0.27124   -0.60799
 70 O    -0.46563    0.27124   -0.60799
 71 O     0.00000   -0.08432   -0.08436
 72 O     0.00000   -0.02885    0.70658
 73 N    -0.00000    0.02131    0.89965
 74 O     0.00000   -0.04307   -0.94279
 75 N     0.00000   -2.63016   -0.18323

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.498802   27.035679    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.393182   25.860680    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.777509   24.585092    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.528038   24.734899    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:49  -2.79   +inf  -640.704494    4      1      
iter:   2  22:52:10  -3.02  -2.83  -641.454551    3      1      
iter:   3  22:54:32  -3.39  -2.18  -640.674826    3      1      
iter:   4  22:56:56  -3.84  -3.12  -640.674967    3      1      
iter:   5  22:59:20  -4.09  -3.47  -640.672278    3      1      
iter:   6  23:01:43  -4.24  -3.71  -640.671574    3      1      
iter:   7  23:04:06  -4.77  -3.94  -640.672257    2      1      
iter:   8  23:06:28  -5.01  -3.87  -640.670921    2      1      
iter:   9  23:08:49  -5.29  -4.11  -640.671896    3      1      
iter:  10  23:11:07  -5.47  -4.05  -640.671014    2      1      
iter:  11  23:13:25  -5.79  -4.22  -640.671267    3      1      
iter:  12  23:15:43  -6.02  -4.42  -640.671199    2      1      
iter:  13  23:18:02  -6.17  -4.43  -640.671162    2      1      
iter:  14  23:20:22  -6.51  -4.57  -640.671299    2      1      
iter:  15  23:22:41  -6.68  -4.67  -640.671052    2      1      
iter:  16  23:24:59  -7.02  -4.67  -640.671283    2      1      
iter:  17  23:27:17  -7.24  -4.79  -640.671152    2      1      
iter:  18  23:29:35  -7.41  -4.97  -640.671194    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243346, -45.516407, -0.082535) |e|*Ang

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

Kinetic:       +224.969403
Potential:     -432.233744
External:        +0.000000
XC:            -446.163221
Entropy (-ST):   -1.267528
Local:          +13.390133
--------------------------
Free energy:   -641.304958
Extrapolated:  -640.671194

Fermi level: -4.93676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80786    0.04801
  0   322     -4.76185    0.03292
  0   323     -4.75641    0.03143
  0   324     -4.75150    0.03013

  1   321     -5.04878    0.33513
  1   322     -5.03201    0.32072
  1   323     -5.00280    0.29305
  1   324     -4.95799    0.24572



Forces in eV/Ang:
  0 O    -0.00000    0.00698    0.76941
  1 Mo    0.00000   -0.01755   -3.06249
  2 Mo    0.00000   -0.00299    2.34802
  3 O     2.47464    0.00126   -0.42441
  4 O    -2.47464    0.00126   -0.42441
  5 O     0.00000   -0.01421    2.34396
  6 O     0.00000    0.00125   -3.01551
  7 Mo    0.00000   -0.16823   -0.17738
  8 Mo   -0.00000    0.05162   -0.20605
  9 O     2.62632    0.02460   -0.24337
 10 O    -2.62632    0.02460   -0.24337
 11 O     0.00000   -0.02256    2.22416
 12 O    -0.00000    0.03610    0.06675
 13 Mo    0.00000   -0.06829   -0.04296
 14 Mo   -0.00000    0.00937   -0.00755
 15 O     0.00072   -0.00067    0.00526
 16 O    -0.00072   -0.00067    0.00526
 17 O     0.00000   -0.27729    0.26489
 18 O     0.00000   -0.00547   -0.02367
 19 Mo    0.00000   -0.05637    0.00101
 20 Mo   -0.00000    0.19393   -1.05502
 21 O    -0.03499    0.13301    0.23034
 22 O     0.03499    0.13301    0.23034
 23 O    -0.00000    0.03543    0.00906
 24 O     0.00000   -0.00047    0.76623
 25 Mo    0.00000   -0.01457   -3.09652
 26 Mo    0.00000   -0.00291    2.36018
 27 O     2.47787   -0.00052   -0.42565
 28 O    -2.47787   -0.00052   -0.42565
 29 O    -0.00000    0.01080    2.32919
 30 O     0.00000   -0.01580   -2.99563
 31 Mo   -0.00000    0.26059   -0.09341
 32 Mo    0.00000   -0.00548   -0.00858
 33 O     2.61220   -0.03071   -0.26380
 34 O    -2.61220   -0.03071   -0.26380
 35 O    -0.00000    0.03507    2.22103
 36 O     0.00000   -0.01697    0.07341
 37 Mo    0.00000   -0.07199   -0.06188
 38 Mo    0.00000   -0.00487   -0.03341
 39 O    -0.01041   -0.00315    0.00233
 40 O     0.01041   -0.00315    0.00233
 41 O    -0.00000    0.11435    0.33747
 42 O     0.00000   -0.02748    0.04258
 43 Mo   -0.00000    0.04337    0.02517
 44 Mo   -0.00000    2.02652    0.41611
 45 O    -0.11144   -0.03101   -0.06273
 46 O     0.11144   -0.03101   -0.06273
 47 O     0.00000   -0.10551    0.07888
 48 O     0.00000   -0.00289    0.76035
 49 Mo   -0.00000    0.01564   -3.08750
 50 Mo   -0.00000    0.00408    2.34379
 51 O     2.47291    0.00042   -0.42746
 52 O    -2.47291    0.00042   -0.42746
 53 O    -0.00000    0.02195    2.33731
 54 O    -0.00000    0.00525   -2.99687
 55 Mo    0.00000   -0.03286    0.12076
 56 Mo    0.00000   -0.02683   -0.05124
 57 O     2.60577    0.02904   -0.27291
 58 O    -2.60577    0.02904   -0.27291
 59 O     0.00000   -0.06483    2.44174
 60 O     0.00000   -0.01626    0.02995
 61 Mo   -0.00000    0.04180    0.03423
 62 Mo    0.00000   -0.00668    0.02188
 63 O    -0.00387   -0.00474    0.00021
 64 O     0.00387   -0.00474    0.00021
 65 O    -0.00000    0.20371   -0.11061
 66 O    -0.00000    0.02544   -0.03237
 67 Mo   -0.00000    0.15660    0.02400
 68 Mo    0.00000   -0.32191    0.14307
 69 O     0.47670    0.28063   -0.61398
 70 O    -0.47670    0.28063   -0.61398
 71 O     0.00000   -0.08519   -0.08191
 72 O     0.00000   -0.06695    0.59833
 73 N    -0.00000    0.12184    1.19420
 74 O     0.00000    0.00125   -0.72263
 75 N     0.00000   -2.61301   -0.41323

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.500584   27.042208    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.397965   25.867859    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.780662   24.587889    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.528629   24.740292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:44  -3.29   +inf  -640.695129    3      1      
iter:   2  23:43:03  -3.58  -3.11  -640.844106    3      1      
iter:   3  23:45:24  -3.92  -2.46  -640.686600    3      1      
iter:   4  23:47:45  -4.27  -3.21  -640.679303    3      1      
iter:   5  23:50:07  -4.60  -3.76  -640.676977    3      1      
iter:   6  23:52:31  -4.77  -3.81  -640.677717    3      1      
iter:   7  23:54:55  -5.33  -4.22  -640.677364    2      1      
iter:   8  23:57:19  -5.48  -4.07  -640.677728    2      1      
iter:   9  23:59:43  -5.67  -4.45  -640.677902    2      1      
iter:  10  00:02:07  -6.13  -4.43  -640.677507    3      1      
iter:  11  00:04:31  -6.15  -4.18  -640.677646    2      1      
iter:  12  00:06:56  -6.28  -4.49  -640.678503    2      1      
iter:  13  00:09:19  -6.55  -4.15  -640.677735    2      1      
iter:  14  00:11:43  -7.03  -4.85  -640.677787    2      1      
iter:  15  00:14:06  -7.06  -5.04  -640.677826    2      1      
iter:  16  00:16:27  -7.28  -5.14  -640.677835    2      1      
iter:  17  00:18:27  -7.66  -5.12  -640.677752    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243309, -45.518557, -0.080993) |e|*Ang

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

Kinetic:       +224.383014
Potential:     -431.767474
External:        +0.000000
XC:            -446.057985
Entropy (-ST):   -1.267423
Local:          +13.398404
--------------------------
Free energy:   -641.311463
Extrapolated:  -640.677752

Fermi level: -4.93504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80626    0.04805
  0   322     -4.75808    0.03235
  0   323     -4.75466    0.03142
  0   324     -4.75011    0.03021

  1   321     -5.04713    0.33518
  1   322     -5.03046    0.32087
  1   323     -5.00112    0.29308
  1   324     -4.95616    0.24560



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76930
  1 Mo    0.00000   -0.01754   -3.06230
  2 Mo    0.00000   -0.00300    2.34826
  3 O     2.47496    0.00126   -0.42442
  4 O    -2.47496    0.00126   -0.42442
  5 O     0.00000   -0.01425    2.34446
  6 O     0.00000    0.00129   -3.01571
  7 Mo    0.00000   -0.16823   -0.17692
  8 Mo   -0.00000    0.05168   -0.20588
  9 O     2.62667    0.02456   -0.24311
 10 O    -2.62667    0.02456   -0.24311
 11 O     0.00000   -0.02256    2.22479
 12 O    -0.00000    0.03646    0.06755
 13 Mo    0.00000   -0.06838   -0.04078
 14 Mo   -0.00000    0.00938   -0.00574
 15 O     0.00063   -0.00074    0.00605
 16 O    -0.00063   -0.00074    0.00605
 17 O     0.00000   -0.27622    0.26974
 18 O     0.00000   -0.00516   -0.02295
 19 Mo    0.00000   -0.05633    0.00091
 20 Mo   -0.00000    0.19703   -1.05645
 21 O    -0.03555    0.13243    0.22753
 22 O     0.03555    0.13243    0.22753
 23 O    -0.00000    0.03402    0.00586
 24 O     0.00000   -0.00048    0.76612
 25 Mo    0.00000   -0.01456   -3.09631
 26 Mo    0.00000   -0.00290    2.36048
 27 O     2.47822   -0.00053   -0.42565
 28 O    -2.47822   -0.00053   -0.42565
 29 O    -0.00000    0.01078    2.32966
 30 O     0.00000   -0.01580   -2.99583
 31 Mo   -0.00000    0.26058   -0.09282
 32 Mo    0.00000   -0.00544   -0.00862
 33 O     2.61261   -0.03067   -0.26355
 34 O    -2.61261   -0.03067   -0.26355
 35 O    -0.00000    0.03506    2.22166
 36 O     0.00000   -0.01711    0.07420
 37 Mo    0.00000   -0.07287   -0.06141
 38 Mo    0.00000   -0.00481   -0.03131
 39 O    -0.01024   -0.00316    0.00324
 40 O     0.01024   -0.00316    0.00324
 41 O    -0.00000    0.11391    0.34325
 42 O     0.00000   -0.02779    0.04224
 43 Mo   -0.00000    0.04405    0.02265
 44 Mo   -0.00000    2.07209    0.54867
 45 O    -0.11988   -0.02899   -0.05892
 46 O     0.11988   -0.02899   -0.05892
 47 O     0.00000   -0.10412    0.07502
 48 O     0.00000   -0.00288    0.76025
 49 Mo   -0.00000    0.01565   -3.08730
 50 Mo   -0.00000    0.00409    2.34404
 51 O     2.47325    0.00042   -0.42745
 52 O    -2.47325    0.00042   -0.42745
 53 O    -0.00000    0.02198    2.33786
 54 O    -0.00000    0.00521   -2.99701
 55 Mo    0.00000   -0.03287    0.12125
 56 Mo    0.00000   -0.02687   -0.05123
 57 O     2.60615    0.02907   -0.27266
 58 O    -2.60615    0.02907   -0.27266
 59 O     0.00000   -0.06483    2.44239
 60 O     0.00000   -0.01655    0.03085
 61 Mo   -0.00000    0.04297    0.03572
 62 Mo    0.00000   -0.00676    0.02323
 63 O    -0.00376   -0.00461    0.00104
 64 O     0.00376   -0.00461    0.00104
 65 O    -0.00000    0.20383   -0.10922
 66 O    -0.00000    0.02567   -0.03181
 67 Mo   -0.00000    0.15592    0.02451
 68 Mo    0.00000   -0.32934    0.14737
 69 O     0.47557    0.27700   -0.61742
 70 O    -0.47557    0.27700   -0.61742
 71 O     0.00000   -0.08488   -0.08581
 72 O     0.00000   -0.05452    0.65958
 73 N    -0.00000    0.04550    0.95973
 74 O     0.00000   -0.06370   -0.86459
 75 N     0.00000   -2.62366   -0.23004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.501575   27.042475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.397846   25.868311    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.784544   24.587580    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.529078   24.740169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:24:47  -4.27   +inf  -640.707260    3      1      
iter:   2  00:27:08  -3.39  -2.95  -641.134095    3      1      
iter:   3  00:29:31  -3.74  -2.25  -640.681718    3      1      
iter:   4  00:31:55  -4.19  -3.30  -640.677604    3      1      
iter:   5  00:34:18  -4.79  -4.17  -640.677139    2      1      
iter:   6  00:36:41  -5.14  -4.48  -640.676946    2      1      
iter:   7  00:39:02  -5.50  -4.56  -640.676892    2      1      
iter:   8  00:41:23  -5.76  -4.56  -640.677155    2      1      
iter:   9  00:43:42  -6.25  -4.72  -640.676765    2      1      
iter:  10  00:45:59  -6.32  -4.38  -640.677050    2      1      
iter:  11  00:48:16  -6.67  -4.85  -640.677070    2      1      
iter:  12  00:50:35  -6.90  -4.90  -640.677031    2      1      
iter:  13  00:52:37  -7.14  -5.10  -640.676996    2      1      
iter:  14  00:54:36  -7.30  -5.10  -640.676984    2      1      
iter:  15  00:56:36  -7.37  -5.10  -640.677201    2      1      
iter:  16  00:58:36  -7.80  -4.77  -640.677002    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243346, -45.519785, -0.080849) |e|*Ang

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

Kinetic:       +224.172702
Potential:     -431.597214
External:        +0.000000
XC:            -446.017837
Entropy (-ST):   -1.267604
Local:          +13.399149
--------------------------
Free energy:   -641.310804
Extrapolated:  -640.677002

Fermi level: -4.93490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80612    0.04805
  0   322     -4.75851    0.03251
  0   323     -4.75453    0.03142
  0   324     -4.75012    0.03025

  1   321     -5.04692    0.33513
  1   322     -5.03025    0.32081
  1   323     -5.00094    0.29305
  1   324     -4.95620    0.24581



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76926
  1 Mo    0.00000   -0.01751   -3.06205
  2 Mo    0.00000   -0.00299    2.34843
  3 O     2.47498    0.00126   -0.42433
  4 O    -2.47498    0.00126   -0.42433
  5 O     0.00000   -0.01422    2.34462
  6 O     0.00000    0.00129   -3.01547
  7 Mo    0.00000   -0.16824   -0.17679
  8 Mo   -0.00000    0.05166   -0.20582
  9 O     2.62647    0.02457   -0.24303
 10 O    -2.62647    0.02457   -0.24303
 11 O     0.00000   -0.02255    2.22464
 12 O    -0.00000    0.03669    0.06792
 13 Mo    0.00000   -0.06777   -0.04105
 14 Mo   -0.00000    0.00939   -0.00604
 15 O     0.00052   -0.00073    0.00607
 16 O    -0.00052   -0.00073    0.00607
 17 O     0.00000   -0.27581    0.26877
 18 O     0.00000   -0.00512   -0.02344
 19 Mo    0.00000   -0.05634    0.00216
 20 Mo   -0.00000    0.19351   -1.05429
 21 O    -0.03568    0.13264    0.22771
 22 O     0.03568    0.13264    0.22771
 23 O    -0.00000    0.03404    0.00621
 24 O     0.00000   -0.00047    0.76612
 25 Mo    0.00000   -0.01460   -3.09605
 26 Mo    0.00000   -0.00290    2.36066
 27 O     2.47822   -0.00052   -0.42557
 28 O    -2.47822   -0.00052   -0.42557
 29 O    -0.00000    0.01078    2.32980
 30 O     0.00000   -0.01581   -2.99557
 31 Mo   -0.00000    0.26062   -0.09268
 32 Mo    0.00000   -0.00537   -0.00853
 33 O     2.61237   -0.03068   -0.26346
 34 O    -2.61237   -0.03068   -0.26346
 35 O    -0.00000    0.03504    2.22153
 36 O     0.00000   -0.01700    0.07443
 37 Mo    0.00000   -0.07412   -0.06209
 38 Mo    0.00000   -0.00478   -0.03181
 39 O    -0.01029   -0.00316    0.00332
 40 O     0.01029   -0.00316    0.00332
 41 O    -0.00000    0.11408    0.34632
 42 O     0.00000   -0.02797    0.04214
 43 Mo   -0.00000    0.04480    0.02429
 44 Mo   -0.00000    2.08484    0.57848
 45 O    -0.12050   -0.02890   -0.05740
 46 O     0.12050   -0.02890   -0.05740
 47 O     0.00000   -0.10441    0.07560
 48 O     0.00000   -0.00289    0.76024
 49 Mo   -0.00000    0.01565   -3.08709
 50 Mo   -0.00000    0.00408    2.34422
 51 O     2.47325    0.00041   -0.42737
 52 O    -2.47325    0.00041   -0.42737
 53 O    -0.00000    0.02196    2.33801
 54 O    -0.00000    0.00521   -2.99677
 55 Mo    0.00000   -0.03290    0.12137
 56 Mo    0.00000   -0.02695   -0.05108
 57 O     2.60599    0.02908   -0.27258
 58 O    -2.60599    0.02908   -0.27258
 59 O     0.00000   -0.06482    2.44228
 60 O     0.00000   -0.01676    0.03092
 61 Mo   -0.00000    0.04370    0.03586
 62 Mo    0.00000   -0.00674    0.02288
 63 O    -0.00380   -0.00464    0.00111
 64 O     0.00380   -0.00464    0.00111
 65 O    -0.00000    0.20441   -0.11041
 66 O    -0.00000    0.02586   -0.03212
 67 Mo   -0.00000    0.15580    0.02606
 68 Mo    0.00000   -0.33127    0.15008
 69 O     0.47977    0.27832   -0.62132
 70 O    -0.47977    0.27832   -0.62132
 71 O     0.00000   -0.08519   -0.08553
 72 O     0.00000   -0.05729    0.66199
 73 N    -0.00000    0.07377    0.89049
 74 O     0.00000   -0.09958   -0.88879
 75 N     0.00000   -2.61339   -0.18523

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.503265   27.039334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.396233   25.865616    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.792706   24.586959    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.529535   24.736345    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:04:09  -3.57   +inf  -640.701198    3      1      
iter:   2  01:06:30  -3.36  -2.95  -641.123067    3      1      
iter:   3  01:08:52  -3.69  -2.25  -640.674953    3      1      
iter:   4  01:11:16  -4.15  -3.33  -640.672572    3      1      
iter:   5  01:13:40  -4.63  -3.76  -640.670331    3      1      
iter:   6  01:16:04  -4.80  -3.97  -640.670767    2      1      
iter:   7  01:18:27  -5.24  -4.28  -640.670560    2      1      
iter:   8  01:20:51  -5.50  -4.19  -640.670909    2      1      
iter:   9  01:23:15  -5.68  -4.56  -640.670915    2      1      
iter:  10  01:25:40  -6.07  -4.67  -640.670917    2      1      
iter:  11  01:28:03  -6.35  -4.70  -640.670823    2      1      
iter:  12  01:30:27  -6.61  -4.58  -640.670672    2      1      
iter:  13  01:32:51  -6.76  -4.54  -640.671174    2      1      
iter:  14  01:35:14  -7.15  -4.48  -640.670841    2      1      
iter:  15  01:37:38  -7.35  -5.02  -640.670863    2      1      
iter:  16  01:40:02  -7.53  -5.19  -640.670893    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243409, -45.521877, -0.081347) |e|*Ang

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

Kinetic:       +223.764594
Potential:     -431.262672
External:        +0.000000
XC:            -445.939835
Entropy (-ST):   -1.268212
Local:          +13.401127
--------------------------
Free energy:   -641.304999
Extrapolated:  -640.670893

Fermi level: -4.93547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80653    0.04799
  0   322     -4.76116    0.03309
  0   323     -4.75511    0.03143
  0   324     -4.75100    0.03033

  1   321     -5.04746    0.33510
  1   322     -5.03071    0.32071
  1   323     -5.00147    0.29300
  1   324     -4.95712    0.24619



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76944
  1 Mo    0.00000   -0.01743   -3.06219
  2 Mo    0.00000   -0.00298    2.34836
  3 O     2.47466    0.00126   -0.42437
  4 O    -2.47466    0.00126   -0.42437
  5 O     0.00000   -0.01418    2.34439
  6 O     0.00000    0.00128   -3.01571
  7 Mo    0.00000   -0.16820   -0.17725
  8 Mo   -0.00000    0.05163   -0.20661
  9 O     2.62636    0.02460   -0.24323
 10 O    -2.62636    0.02460   -0.24323
 11 O     0.00000   -0.02253    2.22423
 12 O    -0.00000    0.03702    0.06849
 13 Mo    0.00000   -0.06630   -0.04164
 14 Mo   -0.00000    0.00946   -0.00609
 15 O     0.00060   -0.00074    0.00575
 16 O    -0.00060   -0.00074    0.00575
 17 O     0.00000   -0.27539    0.26584
 18 O     0.00000   -0.00512   -0.02358
 19 Mo    0.00000   -0.05638    0.00213
 20 Mo   -0.00000    0.18424   -1.05144
 21 O    -0.03612    0.13307    0.22699
 22 O     0.03612    0.13307    0.22699
 23 O    -0.00000    0.03391    0.00516
 24 O     0.00000   -0.00045    0.76636
 25 Mo    0.00000   -0.01473   -3.09616
 26 Mo    0.00000   -0.00290    2.36059
 27 O     2.47790   -0.00052   -0.42560
 28 O    -2.47790   -0.00052   -0.42560
 29 O    -0.00000    0.01080    2.32964
 30 O     0.00000   -0.01577   -2.99581
 31 Mo   -0.00000    0.26064   -0.09312
 32 Mo    0.00000   -0.00520   -0.00905
 33 O     2.61213   -0.03069   -0.26368
 34 O    -2.61213   -0.03069   -0.26368
 35 O    -0.00000    0.03500    2.22124
 36 O     0.00000   -0.01662    0.07461
 37 Mo    0.00000   -0.07703   -0.06309
 38 Mo    0.00000   -0.00468   -0.03249
 39 O    -0.01004   -0.00310    0.00308
 40 O     0.01004   -0.00310    0.00308
 41 O    -0.00000    0.11464    0.35293
 42 O     0.00000   -0.02841    0.04234
 43 Mo   -0.00000    0.04585    0.02495
 44 Mo   -0.00000    2.11936    0.64826
 45 O    -0.11911   -0.02789   -0.06124
 46 O     0.11911   -0.02789   -0.06124
 47 O     0.00000   -0.10458    0.07414
 48 O     0.00000   -0.00291    0.76047
 49 Mo   -0.00000    0.01570   -3.08729
 50 Mo   -0.00000    0.00408    2.34417
 51 O     2.47293    0.00041   -0.42741
 52 O    -2.47293    0.00041   -0.42741
 53 O    -0.00000    0.02193    2.33781
 54 O    -0.00000    0.00518   -2.99705
 55 Mo    0.00000   -0.03296    0.12087
 56 Mo    0.00000   -0.02716   -0.05152
 57 O     2.60596    0.02909   -0.27281
 58 O    -2.60596    0.02909   -0.27281
 59 O     0.00000   -0.06478    2.44183
 60 O     0.00000   -0.01724    0.03078
 61 Mo   -0.00000    0.04524    0.03651
 62 Mo    0.00000   -0.00682    0.02276
 63 O    -0.00360   -0.00475    0.00105
 64 O     0.00360   -0.00475    0.00105
 65 O    -0.00000    0.20571   -0.11199
 66 O    -0.00000    0.02629   -0.03240
 67 Mo   -0.00000    0.15599    0.02611
 68 Mo    0.00000   -0.33488    0.15431
 69 O     0.48876    0.28095   -0.63145
 70 O    -0.48876    0.28095   -0.63145
 71 O     0.00000   -0.08552   -0.08732
 72 O     0.00000   -0.06819    0.67255
 73 N    -0.00000    0.12019    0.76182
 74 O     0.00000   -0.17764   -0.94944
 75 N     0.00000   -2.57806   -0.08685

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.504733   27.038742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.395939   25.865318    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.794266   24.587282    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.529748   24.735849    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:50:29  -4.80   +inf  -640.668363    2      1      
iter:   2  01:52:50  -5.34  -4.06  -640.673066    2      1      
iter:   3  01:55:12  -5.57  -3.54  -640.668509    2      1      
iter:   4  01:57:35  -5.89  -4.13  -640.669155    3      1      
iter:   5  01:59:58  -6.01  -4.30  -640.668669    2      1      
iter:   6  02:02:21  -6.37  -4.38  -640.668900    2      1      
iter:   7  02:04:46  -6.84  -4.90  -640.668843    2      1      
iter:   8  02:07:10  -7.01  -4.79  -640.669022    2      1      
iter:   9  02:09:34  -7.11  -4.84  -640.668921    2      1      
iter:  10  02:11:58  -7.51  -5.16  -640.668907    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243437, -45.522290, -0.082458) |e|*Ang

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

Kinetic:       +223.662729
Potential:     -431.180437
External:        +0.000000
XC:            -445.919594
Entropy (-ST):   -1.268437
Local:          +13.402614
--------------------------
Free energy:   -641.303125
Extrapolated:  -640.668907

Fermi level: -4.93651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.80771    0.04804
  0   322     -4.76226    0.03311
  0   323     -4.75614    0.03142
  0   324     -4.75214    0.03036

  1   321     -5.04850    0.33510
  1   322     -5.03185    0.32080
  1   323     -5.00238    0.29287
  1   324     -4.95811    0.24613



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76936
  1 Mo    0.00000   -0.01742   -3.06235
  2 Mo    0.00000   -0.00299    2.34824
  3 O     2.47479    0.00126   -0.42441
  4 O    -2.47479    0.00126   -0.42441
  5 O     0.00000   -0.01421    2.34440
  6 O     0.00000    0.00125   -3.01561
  7 Mo    0.00000   -0.16819   -0.17731
  8 Mo   -0.00000    0.05162   -0.20692
  9 O     2.62651    0.02459   -0.24324
 10 O    -2.62651    0.02459   -0.24324
 11 O     0.00000   -0.02256    2.22434
 12 O    -0.00000    0.03701    0.06863
 13 Mo    0.00000   -0.06599   -0.04112
 14 Mo   -0.00000    0.00947   -0.00545
 15 O     0.00057   -0.00079    0.00582
 16 O    -0.00057   -0.00079    0.00582
 17 O     0.00000   -0.27554    0.26514
 18 O     0.00000   -0.00513   -0.02358
 19 Mo    0.00000   -0.05608    0.00322
 20 Mo   -0.00000    0.18304   -1.04745
 21 O    -0.03682    0.13307    0.22760
 22 O     0.03682    0.13307    0.22760
 23 O    -0.00000    0.03427    0.00524
 24 O     0.00000   -0.00045    0.76629
 25 Mo    0.00000   -0.01475   -3.09630
 26 Mo    0.00000   -0.00290    2.36047
 27 O     2.47803   -0.00052   -0.42564
 28 O    -2.47803   -0.00052   -0.42564
 29 O    -0.00000    0.01082    2.32973
 30 O     0.00000   -0.01579   -2.99573
 31 Mo   -0.00000    0.26063   -0.09317
 32 Mo    0.00000   -0.00518   -0.00918
 33 O     2.61225   -0.03068   -0.26373
 34 O    -2.61225   -0.03068   -0.26373
 35 O    -0.00000    0.03500    2.22144
 36 O     0.00000   -0.01651    0.07468
 37 Mo    0.00000   -0.07754   -0.06288
 38 Mo    0.00000   -0.00473   -0.03184
 39 O    -0.01009   -0.00308    0.00308
 40 O     0.01009   -0.00308    0.00308
 41 O    -0.00000    0.11481    0.35412
 42 O     0.00000   -0.02854    0.04192
 43 Mo   -0.00000    0.04577    0.02611
 44 Mo   -0.00000    2.12803    0.67111
 45 O    -0.11905   -0.02719   -0.06006
 46 O     0.11905   -0.02719   -0.06006
 47 O     0.00000   -0.10432    0.07442
 48 O     0.00000   -0.00291    0.76040
 49 Mo   -0.00000    0.01571   -3.08744
 50 Mo   -0.00000    0.00409    2.34407
 51 O     2.47306    0.00041   -0.42745
 52 O    -2.47306    0.00041   -0.42745
 53 O    -0.00000    0.02193    2.33781
 54 O    -0.00000    0.00522   -2.99697
 55 Mo    0.00000   -0.03296    0.12079
 56 Mo    0.00000   -0.02718   -0.05178
 57 O     2.60610    0.02909   -0.27284
 58 O    -2.60610    0.02909   -0.27284
 59 O     0.00000   -0.06476    2.44209
 60 O     0.00000   -0.01730    0.03079
 61 Mo   -0.00000    0.04537    0.03716
 62 Mo    0.00000   -0.00674    0.02345
 63 O    -0.00379   -0.00472    0.00100
 64 O     0.00379   -0.00472    0.00100
 65 O    -0.00000    0.20605   -0.11203
 66 O    -0.00000    0.02644   -0.03264
 67 Mo   -0.00000    0.15605    0.02767
 68 Mo    0.00000   -0.33516    0.15713
 69 O     0.48901    0.28066   -0.63146
 70 O    -0.48901    0.28066   -0.63146
 71 O     0.00000   -0.08612   -0.08705
 72 O     0.00000   -0.07624    0.67946
 73 N    -0.00000    0.12333    0.73954
 74 O     0.00000   -0.18856   -0.96771
 75 N     0.00000   -2.58073   -0.08507

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.508399   27.037635    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.395118   25.864654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.793001   24.589433    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.529794   24.735037    ( 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  02:30:18  -4.12   +inf  -640.680601    3      1      
iter:   2  02:32:39  -3.71  -3.13  -640.856671    3      1      
iter:   3  02:35:00  -4.08  -2.43  -640.666767    3      1      
iter:   4  02:37:21  -4.57  -3.55  -640.665615    3      1      
iter:   5  02:39:43  -5.07  -4.28  -640.665183    2      1      
iter:   6  02:42:05  -5.37  -4.43  -640.665227    2      1      
iter:   7  02:44:27  -5.76  -4.60  -640.665181    2      1      
iter:   8  02:46:51  -5.98  -4.60  -640.665390    2      1      
iter:   9  02:49:14  -6.37  -4.77  -640.665073    2      1      
iter:  10  02:51:36  -6.53  -4.45  -640.665389    2      1      
iter:  11  02:53:58  -6.96  -4.75  -640.665338    2      1      
iter:  12  02:56:21  -7.18  -4.94  -640.665225    2      1      
iter:  13  02:58:43  -7.32  -5.01  -640.665257    2      1      
iter:  14  03:00:44  -7.58  -5.16  -640.665267    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243440, -45.521686, -0.086365) |e|*Ang

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

Kinetic:       +223.509779
Potential:     -431.054195
External:        +0.000000
XC:            -445.890232
Entropy (-ST):   -1.268499
Local:          +13.403631
--------------------------
Free energy:   -641.299517
Extrapolated:  -640.665267

Fermi level: -4.94020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81138    0.04804
  0   322     -4.76658    0.03329
  0   323     -4.75981    0.03142
  0   324     -4.75589    0.03038

  1   321     -5.05216    0.33507
  1   322     -5.03550    0.32076
  1   323     -5.00605    0.29286
  1   324     -4.96174    0.24606



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76959
  1 Mo    0.00000   -0.01743   -3.06216
  2 Mo    0.00000   -0.00298    2.34844
  3 O     2.47486    0.00126   -0.42435
  4 O    -2.47486    0.00126   -0.42435
  5 O     0.00000   -0.01419    2.34447
  6 O     0.00000    0.00127   -3.01568
  7 Mo    0.00000   -0.16821   -0.17696
  8 Mo   -0.00000    0.05163   -0.20648
  9 O     2.62645    0.02459   -0.24324
 10 O    -2.62645    0.02459   -0.24324
 11 O     0.00000   -0.02256    2.22424
 12 O    -0.00000    0.03710    0.06852
 13 Mo    0.00000   -0.06613   -0.04201
 14 Mo   -0.00000    0.00952   -0.00614
 15 O     0.00047   -0.00080    0.00580
 16 O    -0.00047   -0.00080    0.00580
 17 O     0.00000   -0.27553    0.26468
 18 O     0.00000   -0.00512   -0.02382
 19 Mo    0.00000   -0.05611    0.00440
 20 Mo   -0.00000    0.18556   -1.04438
 21 O    -0.03655    0.13313    0.22702
 22 O     0.03655    0.13313    0.22702
 23 O    -0.00000    0.03399    0.00362
 24 O     0.00000   -0.00045    0.76652
 25 Mo    0.00000   -0.01476   -3.09612
 26 Mo    0.00000   -0.00290    2.36067
 27 O     2.47809   -0.00052   -0.42559
 28 O    -2.47809   -0.00052   -0.42559
 29 O    -0.00000    0.01080    2.32975
 30 O     0.00000   -0.01581   -2.99578
 31 Mo   -0.00000    0.26067   -0.09282
 32 Mo    0.00000   -0.00518   -0.00887
 33 O     2.61218   -0.03067   -0.26370
 34 O    -2.61218   -0.03067   -0.26370
 35 O    -0.00000    0.03498    2.22131
 36 O     0.00000   -0.01654    0.07453
 37 Mo    0.00000   -0.07773   -0.06339
 38 Mo    0.00000   -0.00470   -0.03239
 39 O    -0.01015   -0.00308    0.00303
 40 O     0.01015   -0.00308    0.00303
 41 O    -0.00000    0.11464    0.35402
 42 O     0.00000   -0.02826    0.04172
 43 Mo   -0.00000    0.04581    0.02734
 44 Mo   -0.00000    2.14591    0.71984
 45 O    -0.11891   -0.02567   -0.06299
 46 O     0.11891   -0.02567   -0.06299
 47 O     0.00000   -0.10328    0.07277
 48 O     0.00000   -0.00290    0.76061
 49 Mo   -0.00000    0.01572   -3.08727
 50 Mo   -0.00000    0.00408    2.34426
 51 O     2.47313    0.00041   -0.42739
 52 O    -2.47313    0.00041   -0.42739
 53 O    -0.00000    0.02194    2.33788
 54 O    -0.00000    0.00522   -2.99704
 55 Mo    0.00000   -0.03297    0.12120
 56 Mo    0.00000   -0.02720   -0.05135
 57 O     2.60603    0.02907   -0.27282
 58 O    -2.60603    0.02907   -0.27282
 59 O     0.00000   -0.06477    2.44192
 60 O     0.00000   -0.01735    0.03068
 61 Mo   -0.00000    0.04552    0.03624
 62 Mo    0.00000   -0.00679    0.02254
 63 O    -0.00382   -0.00472    0.00101
 64 O     0.00382   -0.00472    0.00101
 65 O    -0.00000    0.20585   -0.11212
 66 O    -0.00000    0.02629   -0.03259
 67 Mo   -0.00000    0.15443    0.03118
 68 Mo    0.00000   -0.33500    0.15880
 69 O     0.48433    0.27776   -0.62810
 70 O    -0.48433    0.27776   -0.62810
 71 O     0.00000   -0.08604   -0.08810
 72 O     0.00000   -0.09858    0.69816
 73 N    -0.00000    0.13872    0.71606
 74 O     0.00000   -0.20308   -1.01670
 75 N     0.00000   -2.59146   -0.07525

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.510610   27.036169    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.395508   25.863230    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.787959   24.591411    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.529904   24.734046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:16  -4.07   +inf  -640.665391    3      1      
iter:   2  03:16:37  -4.50  -3.58  -640.673286    2      1      
iter:   3  03:18:58  -4.80  -2.93  -640.662492    3      1      
iter:   4  03:21:19  -5.46  -4.03  -640.661878    3      1      
iter:   5  03:23:41  -5.73  -4.45  -640.662097    3      1      
iter:   6  03:26:06  -5.97  -4.40  -640.661843    2      1      
iter:   7  03:28:29  -6.25  -4.72  -640.661974    2      1      
iter:   8  03:30:52  -6.46  -4.63  -640.661732    2      1      
iter:   9  03:33:16  -6.75  -4.75  -640.661851    2      1      
iter:  10  03:35:39  -7.11  -5.02  -640.661876    2      1      
iter:  11  03:38:04  -7.41  -4.95  -640.661763    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243415, -45.520065, -0.089063) |e|*Ang

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

Kinetic:       +223.644942
Potential:     -431.161940
External:        +0.000000
XC:            -445.913654
Entropy (-ST):   -1.268482
Local:          +13.403130
--------------------------
Free energy:   -641.296004
Extrapolated:  -640.661763

Fermi level: -4.94269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81401    0.04809
  0   322     -4.76874    0.03319
  0   323     -4.76225    0.03141
  0   324     -4.75829    0.03035

  1   321     -5.05467    0.33509
  1   322     -5.03810    0.32086
  1   323     -5.00849    0.29281
  1   324     -4.96393    0.24574



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.76962
  1 Mo    0.00000   -0.01748   -3.06259
  2 Mo    0.00000   -0.00299    2.34831
  3 O     2.47501    0.00126   -0.42450
  4 O    -2.47501    0.00126   -0.42450
  5 O     0.00000   -0.01421    2.34431
  6 O     0.00000    0.00127   -3.01602
  7 Mo    0.00000   -0.16822   -0.17707
  8 Mo   -0.00000    0.05164   -0.20626
  9 O     2.62666    0.02458   -0.24329
 10 O    -2.62666    0.02458   -0.24329
 11 O     0.00000   -0.02261    2.22445
 12 O    -0.00000    0.03679    0.06839
 13 Mo    0.00000   -0.06672   -0.04177
 14 Mo   -0.00000    0.00960   -0.00579
 15 O     0.00059   -0.00081    0.00608
 16 O    -0.00059   -0.00081    0.00608
 17 O     0.00000   -0.27603    0.26545
 18 O     0.00000   -0.00508   -0.02321
 19 Mo    0.00000   -0.05596    0.00499
 20 Mo   -0.00000    0.18866   -1.04424
 21 O    -0.03705    0.13292    0.22822
 22 O     0.03705    0.13292    0.22822
 23 O    -0.00000    0.03375    0.00270
 24 O     0.00000   -0.00045    0.76653
 25 Mo    0.00000   -0.01471   -3.09657
 26 Mo    0.00000   -0.00289    2.36053
 27 O     2.47825   -0.00051   -0.42573
 28 O    -2.47825   -0.00051   -0.42573
 29 O    -0.00000    0.01080    2.32952
 30 O     0.00000   -0.01583   -2.99614
 31 Mo   -0.00000    0.26066   -0.09295
 32 Mo    0.00000   -0.00528   -0.00873
 33 O     2.61242   -0.03065   -0.26376
 34 O    -2.61242   -0.03065   -0.26376
 35 O    -0.00000    0.03499    2.22160
 36 O     0.00000   -0.01662    0.07459
 37 Mo    0.00000   -0.07633   -0.06255
 38 Mo    0.00000   -0.00487   -0.03169
 39 O    -0.01015   -0.00309    0.00317
 40 O     0.01015   -0.00309    0.00317
 41 O    -0.00000    0.11427    0.35049
 42 O     0.00000   -0.02815    0.04151
 43 Mo   -0.00000    0.04484    0.02637
 44 Mo   -0.00000    2.14627    0.71319
 45 O    -0.11696   -0.02491   -0.06579
 46 O     0.11696   -0.02491   -0.06579
 47 O     0.00000   -0.10181    0.07137
 48 O     0.00000   -0.00290    0.76061
 49 Mo   -0.00000    0.01572   -3.08768
 50 Mo   -0.00000    0.00408    2.34411
 51 O     2.47329    0.00041   -0.42753
 52 O    -2.47329    0.00041   -0.42753
 53 O    -0.00000    0.02196    2.33770
 54 O    -0.00000    0.00525   -2.99737
 55 Mo    0.00000   -0.03296    0.12108
 56 Mo    0.00000   -0.02711   -0.05123
 57 O     2.60620    0.02906   -0.27287
 58 O    -2.60620    0.02906   -0.27287
 59 O     0.00000   -0.06477    2.44221
 60 O     0.00000   -0.01710    0.03079
 61 Mo   -0.00000    0.04449    0.03594
 62 Mo    0.00000   -0.00672    0.02289
 63 O    -0.00390   -0.00470    0.00107
 64 O     0.00390   -0.00470    0.00107
 65 O    -0.00000    0.20520   -0.11112
 66 O    -0.00000    0.02617   -0.03248
 67 Mo   -0.00000    0.15382    0.03280
 68 Mo    0.00000   -0.33217    0.15894
 69 O     0.47454    0.27467   -0.61820
 70 O    -0.47454    0.27467   -0.61820
 71 O     0.00000   -0.08614   -0.08818
 72 O     0.00000   -0.11026    0.69424
 73 N    -0.00000    0.12460    0.77235
 74 O     0.00000   -0.16705   -1.01880
 75 N     0.00000   -2.61472   -0.11449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.512709   27.034011    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.396284   25.861000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.781215   24.592910    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.530743   24.732394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:13  -3.83   +inf  -640.676385    3      1      
iter:   2  03:55:31  -3.57  -3.06  -640.934024    3      1      
iter:   3  03:57:50  -3.85  -2.35  -640.656179    3      1      
iter:   4  04:00:10  -4.46  -3.91  -640.656668    3      1      
iter:   5  04:02:29  -5.01  -4.00  -640.656229    2      1      
iter:   6  04:04:47  -5.28  -4.31  -640.656017    3      1      
iter:   7  04:07:05  -5.61  -4.44  -640.656145    2      1      
iter:   8  04:09:23  -6.08  -4.40  -640.655402    2      1      
iter:   9  04:11:41  -6.12  -4.16  -640.655913    2      1      
iter:  10  04:13:59  -6.32  -4.75  -640.655896    2      1      
iter:  11  04:16:18  -6.68  -4.83  -640.655966    2      1      
iter:  12  04:18:36  -7.01  -4.70  -640.655792    2      1      
iter:  13  04:20:55  -7.11  -4.80  -640.655926    2      1      
iter:  14  04:23:13  -7.34  -5.00  -640.655818    2      1      
iter:  15  04:25:19  -7.70  -4.99  -640.655880    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243406, -45.517387, -0.091476) |e|*Ang

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

Kinetic:       +223.902087
Potential:     -431.365389
External:        +0.000000
XC:            -445.960036
Entropy (-ST):   -1.268179
Local:          +13.401548
--------------------------
Free energy:   -641.289969
Extrapolated:  -640.655880

Fermi level: -4.94515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81625    0.04801
  0   322     -4.77142    0.03326
  0   323     -4.76468    0.03140
  0   324     -4.76058    0.03031

  1   321     -5.05713    0.33509
  1   322     -5.04041    0.32073
  1   323     -5.01114    0.29300
  1   324     -4.96638    0.24572



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.76980
  1 Mo    0.00000   -0.01753   -3.06245
  2 Mo    0.00000   -0.00299    2.34796
  3 O     2.47449    0.00126   -0.42455
  4 O    -2.47449    0.00126   -0.42455
  5 O     0.00000   -0.01419    2.34423
  6 O     0.00000    0.00128   -3.01598
  7 Mo    0.00000   -0.16827   -0.17745
  8 Mo   -0.00000    0.05160   -0.20625
  9 O     2.62634    0.02458   -0.24337
 10 O    -2.62634    0.02458   -0.24337
 11 O     0.00000   -0.02262    2.22418
 12 O    -0.00000    0.03655    0.06775
 13 Mo    0.00000   -0.06749   -0.04244
 14 Mo   -0.00000    0.00949   -0.00618
 15 O     0.00050   -0.00070    0.00588
 16 O    -0.00050   -0.00070    0.00588
 17 O     0.00000   -0.27689    0.26406
 18 O     0.00000   -0.00530   -0.02318
 19 Mo    0.00000   -0.05639    0.00311
 20 Mo   -0.00000    0.19263   -1.04546
 21 O    -0.03628    0.13333    0.22813
 22 O     0.03628    0.13333    0.22813
 23 O    -0.00000    0.03500    0.00332
 24 O     0.00000   -0.00047    0.76666
 25 Mo    0.00000   -0.01464   -3.09646
 26 Mo    0.00000   -0.00290    2.36018
 27 O     2.47772   -0.00052   -0.42578
 28 O    -2.47772   -0.00052   -0.42578
 29 O    -0.00000    0.01077    2.32937
 30 O     0.00000   -0.01580   -2.99608
 31 Mo   -0.00000    0.26070   -0.09343
 32 Mo    0.00000   -0.00537   -0.00894
 33 O     2.61213   -0.03066   -0.26380
 34 O    -2.61213   -0.03066   -0.26380
 35 O    -0.00000    0.03506    2.22115
 36 O     0.00000   -0.01676    0.07407
 37 Mo    0.00000   -0.07472   -0.06269
 38 Mo    0.00000   -0.00493   -0.03235
 39 O    -0.01026   -0.00319    0.00290
 40 O     0.01026   -0.00319    0.00290
 41 O    -0.00000    0.11432    0.34636
 42 O     0.00000   -0.02751    0.04203
 43 Mo   -0.00000    0.04427    0.02605
 44 Mo   -0.00000    2.12168    0.68191
 45 O    -0.11398   -0.02472   -0.06877
 46 O     0.11398   -0.02472   -0.06877
 47 O     0.00000   -0.10214    0.07170
 48 O     0.00000   -0.00288    0.76075
 49 Mo   -0.00000    0.01569   -3.08750
 50 Mo   -0.00000    0.00409    2.34378
 51 O     2.47277    0.00041   -0.42758
 52 O    -2.47277    0.00041   -0.42758
 53 O    -0.00000    0.02198    2.33761
 54 O    -0.00000    0.00521   -2.99732
 55 Mo    0.00000   -0.03293    0.12071
 56 Mo    0.00000   -0.02699   -0.05129
 57 O     2.60584    0.02905   -0.27292
 58 O    -2.60584    0.02905   -0.27292
 59 O     0.00000   -0.06481    2.44164
 60 O     0.00000   -0.01678    0.03037
 61 Mo   -0.00000    0.04360    0.03443
 62 Mo    0.00000   -0.00655    0.02247
 63 O    -0.00378   -0.00472    0.00089
 64 O     0.00378   -0.00472    0.00089
 65 O    -0.00000    0.20441   -0.11054
 66 O    -0.00000    0.02563   -0.03221
 67 Mo   -0.00000    0.15307    0.03077
 68 Mo    0.00000   -0.32585    0.15414
 69 O     0.46752    0.27128   -0.61099
 70 O    -0.46752    0.27128   -0.61099
 71 O     0.00000   -0.08566   -0.08751
 72 O     0.00000   -0.11574    0.69630
 73 N    -0.00000    0.10997    0.83994
 74 O     0.00000   -0.09193   -1.00047
 75 N     0.00000   -2.63823   -0.16706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.513455   27.033393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.397960   25.859970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.777643   24.593352    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.532247   24.731406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:26  -4.34   +inf  -640.650671    3      1      
iter:   2  04:41:44  -5.11  -4.11  -640.653731    3      1      
iter:   3  04:44:02  -5.52  -3.59  -640.649974    3      1      
iter:   4  04:46:21  -5.87  -3.95  -640.650866    2      1      
iter:   5  04:48:42  -5.98  -4.33  -640.650956    2      1      
iter:   6  04:51:01  -6.28  -4.43  -640.650680    2      1      
iter:   7  04:53:20  -6.64  -4.76  -640.650824    2      1      
iter:   8  04:55:38  -6.62  -4.73  -640.650673    2      1      
iter:   9  04:57:56  -6.81  -4.96  -640.650688    2      1      
iter:  10  05:00:14  -7.41  -5.01  -640.650808    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243414, -45.515815, -0.092074) |e|*Ang

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

Kinetic:       +223.993787
Potential:     -431.431494
External:        +0.000000
XC:            -445.978795
Entropy (-ST):   -1.267943
Local:          +13.399665
--------------------------
Free energy:   -641.284779
Extrapolated:  -640.650808

Fermi level: -4.94605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81689    0.04791
  0   322     -4.77253    0.03332
  0   323     -4.76560    0.03140
  0   324     -4.76136    0.03028

  1   321     -5.05803    0.33509
  1   322     -5.04111    0.32055
  1   323     -5.01225    0.29321
  1   324     -4.96744    0.24590



Forces in eV/Ang:
  0 O    -0.00000    0.00697    0.77011
  1 Mo    0.00000   -0.01756   -3.06258
  2 Mo    0.00000   -0.00298    2.34797
  3 O     2.47416    0.00125   -0.42436
  4 O    -2.47416    0.00125   -0.42436
  5 O     0.00000   -0.01418    2.34398
  6 O     0.00000    0.00128   -3.01551
  7 Mo    0.00000   -0.16831   -0.17749
  8 Mo   -0.00000    0.05160   -0.20640
  9 O     2.62608    0.02460   -0.24355
 10 O    -2.62608    0.02460   -0.24355
 11 O     0.00000   -0.02259    2.22424
 12 O    -0.00000    0.03629    0.06732
 13 Mo    0.00000   -0.06777   -0.04373
 14 Mo   -0.00000    0.00955   -0.00767
 15 O     0.00063   -0.00067    0.00516
 16 O    -0.00063   -0.00067    0.00516
 17 O     0.00000   -0.27710    0.26347
 18 O     0.00000   -0.00538   -0.02378
 19 Mo    0.00000   -0.05683    0.00352
 20 Mo   -0.00000    0.19325   -1.04599
 21 O    -0.03571    0.13366    0.22849
 22 O     0.03571    0.13366    0.22849
 23 O    -0.00000    0.03492    0.00439
 24 O     0.00000   -0.00047    0.76695
 25 Mo    0.00000   -0.01457   -3.09656
 26 Mo    0.00000   -0.00290    2.36017
 27 O     2.47739   -0.00052   -0.42558
 28 O    -2.47739   -0.00052   -0.42558
 29 O    -0.00000    0.01078    2.32923
 30 O     0.00000   -0.01578   -2.99563
 31 Mo   -0.00000    0.26073   -0.09356
 32 Mo    0.00000   -0.00542   -0.00904
 33 O     2.61187   -0.03066   -0.26396
 34 O    -2.61187   -0.03066   -0.26396
 35 O    -0.00000    0.03507    2.22110
 36 O     0.00000   -0.01682    0.07398
 37 Mo    0.00000   -0.07382   -0.06361
 38 Mo    0.00000   -0.00499   -0.03421
 39 O    -0.01019   -0.00312    0.00234
 40 O     0.01019   -0.00312    0.00234
 41 O    -0.00000    0.11403    0.34333
 42 O     0.00000   -0.02743    0.04210
 43 Mo   -0.00000    0.04395    0.02643
 44 Mo   -0.00000    2.10969    0.66026
 45 O    -0.11219   -0.02576   -0.07204
 46 O     0.11219   -0.02576   -0.07204
 47 O     0.00000   -0.10283    0.07262
 48 O     0.00000   -0.00288    0.76105
 49 Mo   -0.00000    0.01567   -3.08758
 50 Mo   -0.00000    0.00408    2.34379
 51 O     2.47244    0.00042   -0.42740
 52 O    -2.47244    0.00042   -0.42740
 53 O    -0.00000    0.02196    2.33737
 54 O    -0.00000    0.00521   -2.99688
 55 Mo    0.00000   -0.03292    0.12066
 56 Mo    0.00000   -0.02696   -0.05140
 57 O     2.60555    0.02903   -0.27307
 58 O    -2.60555    0.02903   -0.27307
 59 O     0.00000   -0.06484    2.44169
 60 O     0.00000   -0.01654    0.03014
 61 Mo   -0.00000    0.04309    0.03266
 62 Mo    0.00000   -0.00662    0.02103
 63 O    -0.00367   -0.00485    0.00034
 64 O     0.00367   -0.00485    0.00034
 65 O    -0.00000    0.20392   -0.11059
 66 O    -0.00000    0.02546   -0.03223
 67 Mo   -0.00000    0.15284    0.03046
 68 Mo    0.00000   -0.32258    0.15264
 69 O     0.46403    0.27070   -0.60685
 70 O    -0.46403    0.27070   -0.60685
 71 O     0.00000   -0.08468   -0.08635
 72 O     0.00000   -0.10758    0.67330
 73 N    -0.00000    0.09277    0.86357
 74 O     0.00000   -0.06300   -0.98607
 75 N     0.00000   -2.65338   -0.15263

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.514548   27.032872    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.399140   25.859291    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.773684   24.593732    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.534909   24.730946    ( 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  05:21:03  -4.11   +inf  -640.665488    3      1      
iter:   2  05:23:24  -3.14  -2.83  -641.576200    3      1      
iter:   3  05:25:43  -3.48  -2.15  -640.643572    3      1      
iter:   4  05:28:00  -4.24  -3.84  -640.642662    2      1      
iter:   5  05:30:18  -4.60  -4.13  -640.642797    3      1      
iter:   6  05:32:37  -4.98  -4.15  -640.642572    2      1      
iter:   7  05:34:55  -5.30  -4.45  -640.642633    2      1      
iter:   8  05:37:15  -5.51  -4.50  -640.642127    2      1      
iter:   9  05:39:34  -6.01  -4.32  -640.642677    2      1      
iter:  10  05:41:52  -6.24  -4.57  -640.642584    2      1      
iter:  11  05:44:10  -6.43  -4.80  -640.642502    2      1      
iter:  12  05:46:28  -6.70  -4.94  -640.642465    2      1      
iter:  13  05:48:46  -7.04  -4.96  -640.642513    2      1      
iter:  14  05:51:04  -7.16  -5.05  -640.642398    2      1      
iter:  15  05:53:22  -7.49  -4.93  -640.642524    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243397, -45.513930, -0.093658) |e|*Ang

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

Kinetic:       +224.187510
Potential:     -431.584207
External:        +0.000000
XC:            -446.011068
Entropy (-ST):   -1.267969
Local:          +13.399226
--------------------------
Free energy:   -641.276509
Extrapolated:  -640.642524

Fermi level: -4.94751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81849    0.04796
  0   322     -4.77329    0.03312
  0   323     -4.76705    0.03140
  0   324     -4.76275    0.03026

  1   321     -5.05956    0.33515
  1   322     -5.04273    0.32068
  1   323     -5.01365    0.29314
  1   324     -4.96869    0.24566



Forces in eV/Ang:
  0 O    -0.00000    0.00698    0.77006
  1 Mo    0.00000   -0.01760   -3.06296
  2 Mo    0.00000   -0.00300    2.34790
  3 O     2.47429    0.00126   -0.42446
  4 O    -2.47429    0.00126   -0.42446
  5 O     0.00000   -0.01422    2.34362
  6 O     0.00000    0.00126   -3.01585
  7 Mo    0.00000   -0.16833   -0.17747
  8 Mo   -0.00000    0.05160   -0.20668
  9 O     2.62642    0.02458   -0.24372
 10 O    -2.62642    0.02458   -0.24372
 11 O     0.00000   -0.02264    2.22446
 12 O    -0.00000    0.03601    0.06712
 13 Mo    0.00000   -0.06826   -0.04213
 14 Mo   -0.00000    0.00950   -0.00663
 15 O     0.00058   -0.00069    0.00556
 16 O    -0.00058   -0.00069    0.00556
 17 O     0.00000   -0.27725    0.26503
 18 O     0.00000   -0.00550   -0.02299
 19 Mo    0.00000   -0.05626    0.00239
 20 Mo   -0.00000    0.19401   -1.05070
 21 O    -0.03607    0.13366    0.22847
 22 O     0.03607    0.13366    0.22847
 23 O    -0.00000    0.03563    0.00312
 24 O     0.00000   -0.00047    0.76686
 25 Mo    0.00000   -0.01451   -3.09695
 26 Mo    0.00000   -0.00290    2.36009
 27 O     2.47752   -0.00052   -0.42567
 28 O    -2.47752   -0.00052   -0.42567
 29 O    -0.00000    0.01079    2.32895
 30 O     0.00000   -0.01581   -2.99596
 31 Mo   -0.00000    0.26072   -0.09360
 32 Mo    0.00000   -0.00549   -0.00923
 33 O     2.61223   -0.03066   -0.26416
 34 O    -2.61223   -0.03066   -0.26416
 35 O    -0.00000    0.03507    2.22155
 36 O     0.00000   -0.01690    0.07376
 37 Mo    0.00000   -0.07247   -0.06191
 38 Mo    0.00000   -0.00510   -0.03314
 39 O    -0.01028   -0.00318    0.00259
 40 O     0.01028   -0.00318    0.00259
 41 O    -0.00000    0.11404    0.34169
 42 O     0.00000   -0.02722    0.04226
 43 Mo   -0.00000    0.04313    0.02615
 44 Mo   -0.00000    2.09074    0.62376
 45 O    -0.11092   -0.02604   -0.07342
 46 O     0.11092   -0.02604   -0.07342
 47 O     0.00000   -0.10242    0.07209
 48 O     0.00000   -0.00289    0.76097
 49 Mo   -0.00000    0.01564   -3.08791
 50 Mo   -0.00000    0.00409    2.34373
 51 O     2.47258    0.00042   -0.42749
 52 O    -2.47258    0.00042   -0.42749
 53 O    -0.00000    0.02198    2.33702
 54 O    -0.00000    0.00526   -2.99720
 55 Mo    0.00000   -0.03289    0.12071
 56 Mo    0.00000   -0.02686   -0.05175
 57 O     2.60585    0.02903   -0.27327
 58 O    -2.60585    0.02903   -0.27327
 59 O     0.00000   -0.06481    2.44221
 60 O     0.00000   -0.01632    0.03011
 61 Mo   -0.00000    0.04238    0.03347
 62 Mo    0.00000   -0.00644    0.02212
 63 O    -0.00387   -0.00480    0.00062
 64 O     0.00387   -0.00480    0.00062
 65 O    -0.00000    0.20330   -0.10872
 66 O    -0.00000    0.02526   -0.03205
 67 Mo   -0.00000    0.15272    0.02980
 68 Mo    0.00000   -0.31949    0.14869
 69 O     0.45898    0.26865   -0.60231
 70 O    -0.45898    0.26865   -0.60231
 71 O     0.00000   -0.08491   -0.08652
 72 O     0.00000   -0.11180    0.67448
 73 N    -0.00000    0.09047    0.87677
 74 O     0.00000   -0.00222   -0.96426
 75 N     0.00000   -2.69645   -0.16025

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.517212   27.033067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.400469   25.859111    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.768882   24.595350    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.540719   24.730854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:07:25  -3.83   +inf  -640.624063    3      1      
iter:   2  06:09:46  -4.39  -3.47  -640.646420    3      1      
iter:   3  06:12:06  -4.61  -3.04  -640.624150    2      1      
iter:   4  06:14:24  -5.11  -3.45  -640.625381    3      1      
iter:   5  06:16:42  -5.32  -4.02  -640.624386    3      1      
iter:   6  06:19:00  -5.40  -4.23  -640.624757    3      1      
iter:   7  06:21:19  -5.68  -4.39  -640.624391    2      1      
iter:   8  06:23:39  -5.97  -4.35  -640.624650    2      1      
iter:   9  06:25:58  -6.28  -4.68  -640.624706    2      1      
iter:  10  06:28:16  -6.73  -4.64  -640.624436    2      1      
iter:  11  06:30:34  -6.91  -4.43  -640.624679    2      1      
iter:  12  06:32:52  -6.99  -4.85  -640.624620    2      1      
iter:  13  06:35:10  -7.17  -5.03  -640.624654    2      1      
iter:  14  06:37:28  -7.56  -5.06  -640.624606    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243397, -45.511073, -0.099116) |e|*Ang

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

Kinetic:       +224.228171
Potential:     -431.605925
External:        +0.000000
XC:            -446.012431
Entropy (-ST):   -1.268061
Local:          +13.399610
--------------------------
Free energy:   -641.258636
Extrapolated:  -640.624606

Fermi level: -4.95250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.82371    0.04805
  0   322     -4.77758    0.03292
  0   323     -4.77204    0.03140
  0   324     -4.76775    0.03026

  1   321     -5.06451    0.33512
  1   322     -5.04781    0.32078
  1   323     -5.01854    0.29305
  1   324     -4.97353    0.24551



Forces in eV/Ang:
  0 O    -0.00000    0.00698    0.77021
  1 Mo    0.00000   -0.01767   -3.06271
  2 Mo    0.00000   -0.00300    2.34861
  3 O     2.47479    0.00125   -0.42423
  4 O    -2.47479    0.00125   -0.42423
  5 O     0.00000   -0.01424    2.34434
  6 O     0.00000    0.00129   -3.01561
  7 Mo    0.00000   -0.16830   -0.17691
  8 Mo   -0.00000    0.05161   -0.20556
  9 O     2.62645    0.02457   -0.24331
 10 O    -2.62645    0.02457   -0.24331
 11 O     0.00000   -0.02267    2.22457
 12 O    -0.00000    0.03594    0.06713
 13 Mo    0.00000   -0.06881   -0.04193
 14 Mo   -0.00000    0.00957   -0.00670
 15 O     0.00053   -0.00065    0.00579
 16 O    -0.00053   -0.00065    0.00579
 17 O     0.00000   -0.27664    0.26624
 18 O     0.00000   -0.00562   -0.02332
 19 Mo    0.00000   -0.05631    0.00297
 20 Mo   -0.00000    0.19451   -1.05472
 21 O    -0.03644    0.13395    0.22847
 22 O     0.03644    0.13395    0.22847
 23 O    -0.00000    0.03624    0.00159
 24 O     0.00000   -0.00048    0.76698
 25 Mo    0.00000   -0.01443   -3.09673
 26 Mo    0.00000   -0.00288    2.36082
 27 O     2.47802   -0.00051   -0.42545
 28 O    -2.47802   -0.00051   -0.42545
 29 O    -0.00000    0.01075    2.32945
 30 O     0.00000   -0.01583   -2.99570
 31 Mo   -0.00000    0.26070   -0.09301
 32 Mo    0.00000   -0.00555   -0.00836
 33 O     2.61231   -0.03066   -0.26373
 34 O    -2.61231   -0.03066   -0.26373
 35 O    -0.00000    0.03508    2.22137
 36 O     0.00000   -0.01704    0.07363
 37 Mo    0.00000   -0.07086   -0.06177
 38 Mo    0.00000   -0.00504   -0.03301
 39 O    -0.01027   -0.00330    0.00274
 40 O     0.01027   -0.00330    0.00274
 41 O    -0.00000    0.11383    0.34002
 42 O     0.00000   -0.02693    0.04257
 43 Mo   -0.00000    0.04336    0.02753
 44 Mo   -0.00000    2.07906    0.61042
 45 O    -0.11037   -0.02624   -0.07691
 46 O     0.11037   -0.02624   -0.07691
 47 O     0.00000   -0.10111    0.07112
 48 O     0.00000   -0.00287    0.76107
 49 Mo   -0.00000    0.01563   -3.08765
 50 Mo   -0.00000    0.00407    2.34443
 51 O     2.47308    0.00041   -0.42726
 52 O    -2.47308    0.00041   -0.42726
 53 O    -0.00000    0.02202    2.33773
 54 O    -0.00000    0.00524   -2.99694
 55 Mo    0.00000   -0.03289    0.12124
 56 Mo    0.00000   -0.02679   -0.05083
 57 O     2.60587    0.02903   -0.27284
 58 O    -2.60587    0.02903   -0.27284
 59 O     0.00000   -0.06484    2.44196
 60 O     0.00000   -0.01616    0.03032
 61 Mo   -0.00000    0.04184    0.03240
 62 Mo    0.00000   -0.00647    0.02184
 63 O    -0.00379   -0.00474    0.00074
 64 O     0.00379   -0.00474    0.00074
 65 O    -0.00000    0.20223   -0.10795
 66 O    -0.00000    0.02486   -0.03186
 67 Mo   -0.00000    0.15092    0.03185
 68 Mo    0.00000   -0.31599    0.14645
 69 O     0.45077    0.26472   -0.59544
 70 O    -0.45077    0.26472   -0.59544
 71 O     0.00000   -0.08531   -0.08726
 72 O     0.00000   -0.11825    0.65609
 73 N    -0.00000    0.10102    0.86443
 74 O    -0.00000    0.06241   -0.97079
 75 N     0.00000   -2.79856   -0.11624

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.519248   27.034835    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.403671   25.860987    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.773751   24.594745    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.546422   24.732685    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:07  -3.75   +inf  -640.633536    3      1      
iter:   2  06:58:28  -3.54  -3.05  -640.908664    3      1      
iter:   3  07:00:47  -3.92  -2.34  -640.614710    3      1      
iter:   4  07:03:05  -4.42  -3.45  -640.612991    3      1      
iter:   5  07:05:23  -4.96  -4.01  -640.612093    3      1      
iter:   6  07:07:41  -5.18  -4.30  -640.612195    3      1      
iter:   7  07:10:00  -5.57  -4.46  -640.612016    2      1      
iter:   8  07:12:20  -5.78  -4.38  -640.612219    2      1      
iter:   9  07:14:39  -5.99  -4.73  -640.612207    2      1      
iter:  10  07:16:56  -6.30  -4.83  -640.612335    2      1      
iter:  11  07:19:14  -6.76  -4.65  -640.612118    2      1      
iter:  12  07:21:32  -6.97  -4.75  -640.612146    2      1      
iter:  13  07:23:51  -7.14  -4.94  -640.612319    2      1      
iter:  14  07:26:09  -7.45  -4.83  -640.612180    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243416, -45.511951, -0.099553) |e|*Ang

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

Kinetic:       +224.095106
Potential:     -431.486277
External:        +0.000000
XC:            -445.989185
Entropy (-ST):   -1.268221
Local:          +13.402286
--------------------------
Free energy:   -641.246291
Extrapolated:  -640.612180

Fermi level: -4.95281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.82404    0.04805
  0   322     -4.77698    0.03267
  0   323     -4.77240    0.03141
  0   324     -4.76836    0.03034

  1   321     -5.06481    0.33511
  1   322     -5.04811    0.32077
  1   323     -5.01887    0.29306
  1   324     -4.97418    0.24588



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.77018
  1 Mo    0.00000   -0.01764   -3.06242
  2 Mo    0.00000   -0.00299    2.34886
  3 O     2.47491    0.00125   -0.42408
  4 O    -2.47491    0.00125   -0.42408
  5 O     0.00000   -0.01425    2.34489
  6 O     0.00000    0.00129   -3.01545
  7 Mo    0.00000   -0.16829   -0.17673
  8 Mo   -0.00000    0.05162   -0.20567
  9 O     2.62632    0.02458   -0.24319
 10 O    -2.62632    0.02458   -0.24319
 11 O     0.00000   -0.02266    2.22445
 12 O    -0.00000    0.03638    0.06775
 13 Mo    0.00000   -0.06825   -0.04112
 14 Mo   -0.00000    0.00963   -0.00656
 15 O     0.00038   -0.00062    0.00582
 16 O    -0.00038   -0.00062    0.00582
 17 O     0.00000   -0.27533    0.26714
 18 O     0.00000   -0.00575   -0.02382
 19 Mo    0.00000   -0.05647    0.00387
 20 Mo   -0.00000    0.18890   -1.05887
 21 O    -0.03682    0.13436    0.22900
 22 O     0.03682    0.13436    0.22900
 23 O    -0.00000    0.03602    0.00105
 24 O     0.00000   -0.00048    0.76695
 25 Mo    0.00000   -0.01442   -3.09641
 26 Mo    0.00000   -0.00288    2.36108
 27 O     2.47812   -0.00051   -0.42530
 28 O    -2.47812   -0.00051   -0.42530
 29 O    -0.00000    0.01073    2.32996
 30 O     0.00000   -0.01584   -2.99553
 31 Mo   -0.00000    0.26073   -0.09279
 32 Mo    0.00000   -0.00547   -0.00852
 33 O     2.61215   -0.03067   -0.26359
 34 O    -2.61215   -0.03067   -0.26359
 35 O    -0.00000    0.03504    2.22132
 36 O     0.00000   -0.01701    0.07401
 37 Mo    0.00000   -0.07197   -0.06251
 38 Mo    0.00000   -0.00487   -0.03347
 39 O    -0.01025   -0.00330    0.00294
 40 O     0.01025   -0.00330    0.00294
 41 O    -0.00000    0.11448    0.34555
 42 O     0.00000   -0.02739    0.04280
 43 Mo   -0.00000    0.04434    0.02863
 44 Mo   -0.00000    2.08642    0.64008
 45 O    -0.11364   -0.02799   -0.07421
 46 O     0.11364   -0.02799   -0.07421
 47 O     0.00000   -0.10169    0.07156
 48 O     0.00000   -0.00287    0.76106
 49 Mo   -0.00000    0.01561   -3.08739
 50 Mo   -0.00000    0.00407    2.34468
 51 O     2.47318    0.00040   -0.42711
 52 O    -2.47318    0.00040   -0.42711
 53 O    -0.00000    0.02203    2.33826
 54 O    -0.00000    0.00523   -2.99679
 55 Mo    0.00000   -0.03292    0.12147
 56 Mo    0.00000   -0.02687   -0.05090
 57 O     2.60578    0.02905   -0.27270
 58 O    -2.60578    0.02905   -0.27270
 59 O     0.00000   -0.06481    2.44183
 60 O     0.00000   -0.01647    0.03056
 61 Mo   -0.00000    0.04300    0.03276
 62 Mo    0.00000   -0.00662    0.02175
 63 O    -0.00377   -0.00482    0.00088
 64 O     0.00377   -0.00482    0.00088
 65 O    -0.00000    0.20236   -0.10891
 66 O    -0.00000    0.02525   -0.03191
 67 Mo   -0.00000    0.15121    0.03188
 68 Mo    0.00000   -0.31971    0.14890
 69 O     0.45606    0.26640   -0.60270
 70 O    -0.45606    0.26640   -0.60270
 71 O     0.00000   -0.08524   -0.08785
 72 O     0.00000   -0.12360    0.66797
 73 N    -0.00000    0.11684    0.80657
 74 O    -0.00000    0.06443   -0.99334
 75 N     0.00000   -2.79613   -0.07949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.521374   27.040709    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.410234   25.867102    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.793637   24.590830    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.556829   24.738854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:31  -2.86   +inf  -640.646503    3      1      
iter:   2  07:44:53  -3.05  -2.83  -641.443343    3      1      
iter:   3  07:47:15  -3.41  -2.12  -640.605152    3      1      
iter:   4  07:49:38  -3.88  -3.13  -640.598361    3      1      
iter:   5  07:51:59  -4.40  -3.64  -640.595818    3      1      
iter:   6  07:54:19  -4.52  -3.87  -640.596100    3      1      
iter:   7  07:56:38  -4.99  -4.06  -640.595593    2      1      
iter:   8  07:58:55  -5.16  -3.97  -640.596109    2      1      
iter:   9  08:01:13  -5.28  -4.31  -640.596079    2      1      
iter:  10  08:03:31  -5.62  -4.44  -640.596443    2      1      
iter:  11  08:05:50  -6.08  -4.23  -640.595801    2      1      
iter:  12  08:08:10  -6.34  -4.37  -640.595931    2      1      
iter:  13  08:10:28  -6.61  -4.62  -640.596175    2      1      
iter:  14  08:12:45  -6.84  -4.57  -640.596000    2      1      
iter:  15  08:15:03  -6.89  -4.78  -640.596110    2      1      
iter:  16  08:17:21  -7.20  -4.91  -640.595927    2      1      
iter:  17  08:19:39  -7.36  -4.74  -640.596074    2      1      
iter:  18  08:21:44  -7.75  -5.05  -640.595996    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243479, -45.518709, -0.095536) |e|*Ang

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

Kinetic:       +223.669150
Potential:     -431.123548
External:        +0.000000
XC:            -445.913771
Entropy (-ST):   -1.268773
Local:          +13.406559
--------------------------
Free energy:   -641.230383
Extrapolated:  -640.595996

Fermi level: -4.94898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.82023    0.04806
  0   322     -4.77078    0.03201
  0   323     -4.76880    0.03147
  0   324     -4.76535    0.03055

  1   321     -5.06106    0.33517
  1   322     -5.04434    0.32081
  1   323     -5.01504    0.29306
  1   324     -4.97136    0.24698



Forces in eV/Ang:
  0 O    -0.00000    0.00691    0.76980
  1 Mo    0.00000   -0.01750   -3.06279
  2 Mo    0.00000   -0.00301    2.34827
  3 O     2.47487    0.00126   -0.42441
  4 O    -2.47487    0.00126   -0.42441
  5 O     0.00000   -0.01427    2.34482
  6 O     0.00000    0.00128   -3.01560
  7 Mo    0.00000   -0.16815   -0.17669
  8 Mo   -0.00000    0.05169   -0.20708
  9 O     2.62644    0.02460   -0.24305
 10 O    -2.62644    0.02460   -0.24305
 11 O     0.00000   -0.02259    2.22474
 12 O    -0.00000    0.03739    0.06976
 13 Mo    0.00000   -0.06624   -0.03833
 14 Mo   -0.00000    0.00973   -0.00553
 15 O     0.00021   -0.00072    0.00571
 16 O    -0.00021   -0.00072    0.00571
 17 O     0.00000   -0.27221    0.27055
 18 O     0.00000   -0.00584   -0.02484
 19 Mo    0.00000   -0.05644    0.00555
 20 Mo   -0.00000    0.17208   -1.07382
 21 O    -0.03861    0.13471    0.22986
 22 O     0.03861    0.13471    0.22986
 23 O    -0.00000    0.03473    0.00103
 24 O     0.00000   -0.00044    0.76663
 25 Mo    0.00000   -0.01450   -3.09667
 26 Mo    0.00000   -0.00289    2.36053
 27 O     2.47811   -0.00052   -0.42564
 28 O    -2.47811   -0.00052   -0.42564
 29 O    -0.00000    0.01074    2.33011
 30 O     0.00000   -0.01582   -2.99574
 31 Mo   -0.00000    0.26064   -0.09261
 32 Mo    0.00000   -0.00517   -0.00948
 33 O     2.61221   -0.03071   -0.26352
 34 O    -2.61221   -0.03071   -0.26352
 35 O    -0.00000    0.03496    2.22166
 36 O     0.00000   -0.01679    0.07549
 37 Mo    0.00000   -0.07666   -0.06450
 38 Mo    0.00000   -0.00436   -0.03349
 39 O    -0.01010   -0.00319    0.00337
 40 O     0.01010   -0.00319    0.00337
 41 O    -0.00000    0.11588    0.36194
 42 O     0.00000   -0.02933    0.04330
 43 Mo   -0.00000    0.04768    0.02909
 44 Mo   -0.00000    2.13805    0.72089
 45 O    -0.12441   -0.03077   -0.06303
 46 O     0.12441   -0.03077   -0.06303
 47 O     0.00000   -0.10358    0.07256
 48 O     0.00000   -0.00288    0.76078
 49 Mo   -0.00000    0.01560   -3.08784
 50 Mo   -0.00000    0.00411    2.34411
 51 O     2.47316    0.00041   -0.42745
 52 O    -2.47316    0.00041   -0.42745
 53 O    -0.00000    0.02203    2.33819
 54 O    -0.00000    0.00517   -2.99699
 55 Mo    0.00000   -0.03300    0.12142
 56 Mo    0.00000   -0.02721   -0.05201
 57 O     2.60610    0.02911   -0.27260
 58 O    -2.60610    0.02911   -0.27260
 59 O     0.00000   -0.06472    2.44227
 60 O     0.00000   -0.01730    0.03173
 61 Mo   -0.00000    0.04701    0.03551
 62 Mo    0.00000   -0.00704    0.02286
 63 O    -0.00392   -0.00488    0.00120
 64 O     0.00392   -0.00488    0.00120
 65 O    -0.00000    0.20425   -0.11243
 66 O    -0.00000    0.02690   -0.03273
 67 Mo   -0.00000    0.15277    0.03068
 68 Mo    0.00000   -0.33659    0.15853
 69 O     0.47782    0.27507   -0.62840
 70 O    -0.47782    0.27507   -0.62840
 71 O     0.00000   -0.08576   -0.08929
 72 O     0.00000   -0.12633    0.71097
 73 N    -0.00000    0.16112    0.68349
 74 O     0.00000   -0.06011   -1.04560
 75 N     0.00000   -2.69185   -0.05467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.524180   27.046675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.417340   25.872791    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.808507   24.587596    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.568849   24.744984    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:33:06  -2.94   +inf  -640.633306    3      1      
iter:   2  08:35:28  -3.01  -2.79  -641.580212    3      1      
iter:   3  08:37:49  -3.41  -2.08  -640.586442    3      1      
iter:   4  08:40:10  -3.84  -3.07  -640.576940    3      1      
iter:   5  08:42:29  -4.36  -3.67  -640.574828    3      1      
iter:   6  08:44:47  -4.50  -3.95  -640.574886    3      1      
iter:   7  08:47:04  -4.97  -4.07  -640.574408    2      1      
iter:   8  08:49:22  -5.16  -4.03  -640.575135    2      1      
iter:   9  08:51:41  -5.42  -4.20  -640.574445    3      1      
iter:  10  08:54:01  -5.62  -4.12  -640.574981    2      1      
iter:  11  08:56:19  -6.09  -4.31  -640.575001    2      1      
iter:  12  08:58:37  -6.29  -4.34  -640.574731    2      1      
iter:  13  09:00:54  -6.47  -4.68  -640.574759    2      1      
iter:  14  09:03:12  -6.79  -4.75  -640.574702    2      1      
iter:  15  09:05:31  -6.83  -4.73  -640.575032    2      1      
iter:  16  09:07:49  -7.23  -4.57  -640.574704    2      1      
iter:  17  09:10:07  -7.39  -4.79  -640.574792    2      1      
iter:  18  09:12:15  -7.74  -5.09  -640.574797    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243505, -45.523134, -0.093725) |e|*Ang

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

Kinetic:       +223.390824
Potential:     -430.876210
External:        +0.000000
XC:            -445.862801
Entropy (-ST):   -1.268987
Local:          +13.407884
--------------------------
Free energy:   -641.209291
Extrapolated:  -640.574797

Fermi level: -4.94742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81843    0.04797
  0   322     -4.76752    0.03155
  0   323     -4.76679    0.03135
  0   324     -4.76438    0.03071

  1   321     -5.05960    0.33525
  1   322     -5.04270    0.32075
  1   323     -5.01371    0.29329
  1   324     -4.97080    0.24808



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77006
  1 Mo    0.00000   -0.01742   -3.06309
  2 Mo    0.00000   -0.00300    2.34791
  3 O     2.47443    0.00125   -0.42449
  4 O    -2.47443    0.00125   -0.42449
  5 O     0.00000   -0.01429    2.34441
  6 O     0.00000    0.00126   -3.01630
  7 Mo    0.00000   -0.16809   -0.17711
  8 Mo   -0.00000    0.05177   -0.20860
  9 O     2.62652    0.02462   -0.24302
 10 O    -2.62652    0.02462   -0.24302
 11 O     0.00000   -0.02252    2.22490
 12 O    -0.00000    0.03821    0.07124
 13 Mo    0.00000   -0.06475   -0.03563
 14 Mo   -0.00000    0.00981   -0.00476
 15 O     0.00026   -0.00074    0.00576
 16 O    -0.00026   -0.00074    0.00576
 17 O     0.00000   -0.26931    0.27422
 18 O     0.00000   -0.00607   -0.02602
 19 Mo    0.00000   -0.05665    0.00656
 20 Mo   -0.00000    0.15918   -1.09011
 21 O    -0.03991    0.13524    0.22968
 22 O     0.03991    0.13524    0.22968
 23 O    -0.00000    0.03378    0.00030
 24 O     0.00000   -0.00043    0.76691
 25 Mo    0.00000   -0.01451   -3.09689
 26 Mo    0.00000   -0.00289    2.36021
 27 O     2.47767   -0.00051   -0.42573
 28 O    -2.47767   -0.00051   -0.42573
 29 O    -0.00000    0.01073    2.32990
 30 O     0.00000   -0.01578   -2.99650
 31 Mo   -0.00000    0.26063   -0.09297
 32 Mo    0.00000   -0.00494   -0.01066
 33 O     2.61226   -0.03074   -0.26355
 34 O    -2.61226   -0.03074   -0.26355
 35 O    -0.00000    0.03488    2.22185
 36 O     0.00000   -0.01664    0.07658
 37 Mo    0.00000   -0.08028   -0.06624
 38 Mo    0.00000   -0.00395   -0.03422
 39 O    -0.00976   -0.00314    0.00400
 40 O     0.00976   -0.00314    0.00400
 41 O    -0.00000    0.11675    0.37458
 42 O     0.00000   -0.03081    0.04409
 43 Mo   -0.00000    0.05070    0.02935
 44 Mo   -0.00000    2.17709    0.76466
 45 O    -0.13390   -0.03373   -0.05491
 46 O     0.13390   -0.03373   -0.05491
 47 O     0.00000   -0.10529    0.07293
 48 O     0.00000   -0.00290    0.76109
 49 Mo   -0.00000    0.01556   -3.08819
 50 Mo   -0.00000    0.00412    2.34378
 51 O     2.47270    0.00040   -0.42754
 52 O    -2.47270    0.00040   -0.42754
 53 O    -0.00000    0.02201    2.33780
 54 O    -0.00000    0.00510   -2.99772
 55 Mo    0.00000   -0.03304    0.12092
 56 Mo    0.00000   -0.02747   -0.05330
 57 O     2.60633    0.02915   -0.27261
 58 O    -2.60633    0.02915   -0.27261
 59 O     0.00000   -0.06466    2.44260
 60 O     0.00000   -0.01797    0.03267
 61 Mo   -0.00000    0.05052    0.03701
 62 Mo    0.00000   -0.00741    0.02339
 63 O    -0.00366   -0.00498    0.00176
 64 O     0.00366   -0.00498    0.00176
 65 O    -0.00000    0.20560   -0.11447
 66 O    -0.00000    0.02819   -0.03316
 67 Mo   -0.00000    0.15373    0.02938
 68 Mo    0.00000   -0.34895    0.16389
 69 O     0.49478    0.28146   -0.64796
 70 O    -0.49478    0.28146   -0.64796
 71 O     0.00000   -0.08622   -0.09106
 72 O     0.00000   -0.12933    0.72798
 73 N    -0.00000    0.18006    0.71427
 74 O     0.00000   -0.15373   -1.05973
 75 N     0.00000   -2.58056    0.00737

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OO   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.528759   27.054983    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.423665   25.881299    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.817980   24.586335    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.581100   24.754366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:18  -2.92   +inf  -640.578657    3      1      
iter:   2  09:28:41  -3.39  -3.02  -640.753343    3      1      
iter:   3  09:31:05  -3.76  -2.42  -640.574683    3      1      
iter:   4  09:33:29  -4.13  -3.04  -640.557806    3      1      
iter:   5  09:35:52  -4.31  -3.74  -640.555292    3      1      
iter:   6  09:38:15  -4.52  -3.79  -640.556282    3      1      
iter:   7  09:40:40  -5.06  -4.08  -640.555613    2      1      
iter:   8  09:43:03  -5.26  -4.01  -640.556285    2      1      
iter:   9  09:45:26  -5.51  -4.25  -640.555692    3      1      
iter:  10  09:47:50  -5.76  -4.11  -640.556335    3      1      
iter:  11  09:50:15  -5.97  -4.23  -640.555790    3      1      
iter:  12  09:52:38  -6.19  -4.36  -640.556263    2      1      
iter:  13  09:55:02  -6.64  -4.55  -640.555806    2      1      
iter:  14  09:57:26  -6.84  -4.45  -640.556076    2      1      
iter:  15  09:59:51  -6.91  -4.94  -640.556191    2      1      
iter:  16  10:02:15  -7.04  -4.72  -640.555967    2      1      
iter:  17  10:04:40  -7.31  -4.77  -640.556061    2      1      
iter:  18  10:06:46  -7.83  -5.19  -640.556089    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243531, -45.525943, -0.095023) |e|*Ang

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

Kinetic:       +223.191334
Potential:     -430.698528
External:        +0.000000
XC:            -445.824886
Entropy (-ST):   -1.268815
Local:          +13.410399
--------------------------
Free energy:   -641.190496
Extrapolated:  -640.556089

Fermi level: -4.94875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.81970    0.04795
  0   322     -4.76909    0.03161
  0   323     -4.76613    0.03082
  0   324     -4.76487    0.03049

  1   321     -5.06097    0.33528
  1   322     -5.04400    0.32071
  1   323     -5.01525    0.29350
  1   324     -4.97283    0.24885



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77010
  1 Mo    0.00000   -0.01738   -3.06343
  2 Mo    0.00000   -0.00301    2.34790
  3 O     2.47443    0.00126   -0.42452
  4 O    -2.47443    0.00126   -0.42452
  5 O     0.00000   -0.01430    2.34460
  6 O     0.00000    0.00126   -3.01618
  7 Mo    0.00000   -0.16806   -0.17724
  8 Mo   -0.00000    0.05188   -0.20976
  9 O     2.62627    0.02460   -0.24309
 10 O    -2.62627    0.02460   -0.24309
 11 O     0.00000   -0.02250    2.22470
 12 O    -0.00000    0.03892    0.07178
 13 Mo    0.00000   -0.06427   -0.03394
 14 Mo   -0.00000    0.00987   -0.00507
 15 O     0.00019   -0.00072    0.00516
 16 O    -0.00019   -0.00072    0.00516
 17 O     0.00000   -0.26640    0.27838
 18 O     0.00000   -0.00615   -0.02734
 19 Mo    0.00000   -0.05668    0.00938
 20 Mo   -0.00000    0.15351   -1.10132
 21 O    -0.04080    0.13554    0.22999
 22 O     0.04080    0.13554    0.22999
 23 O    -0.00000    0.03293   -0.00034
 24 O     0.00000   -0.00041    0.76695
 25 Mo    0.00000   -0.01446   -3.09717
 26 Mo    0.00000   -0.00289    2.36022
 27 O     2.47767   -0.00051   -0.42578
 28 O    -2.47767   -0.00051   -0.42578
 29 O    -0.00000    0.01071    2.33018
 30 O     0.00000   -0.01579   -2.99642
 31 Mo   -0.00000    0.26060   -0.09307
 32 Mo    0.00000   -0.00483   -0.01167
 33 O     2.61206   -0.03074   -0.26363
 34 O    -2.61206   -0.03074   -0.26363
 35 O    -0.00000    0.03484    2.22155
 36 O     0.00000   -0.01679    0.07716
 37 Mo    0.00000   -0.08240   -0.06841
 38 Mo    0.00000   -0.00358   -0.03525
 39 O    -0.00949   -0.00314    0.00395
 40 O     0.00949   -0.00314    0.00395
 41 O    -0.00000    0.11736    0.38410
 42 O     0.00000   -0.03167    0.04430
 43 Mo   -0.00000    0.05293    0.03106
 44 Mo   -0.00000    2.19998    0.81049
 45 O    -0.14462   -0.03635   -0.04352
 46 O     0.14462   -0.03635   -0.04352
 47 O     0.00000   -0.10604    0.07345
 48 O     0.00000   -0.00290    0.76117
 49 Mo   -0.00000    0.01551   -3.08853
 50 Mo   -0.00000    0.00413    2.34377
 51 O     2.47271    0.00038   -0.42758
 52 O    -2.47271    0.00038   -0.42758
 53 O    -0.00000    0.02200    2.33797
 54 O    -0.00000    0.00508   -2.99757
 55 Mo    0.00000   -0.03305    0.12073
 56 Mo    0.00000   -0.02761   -0.05459
 57 O     2.60616    0.02921   -0.27267
 58 O    -2.60616    0.02921   -0.27267
 59 O     0.00000   -0.06460    2.44259
 60 O     0.00000   -0.01832    0.03304
 61 Mo   -0.00000    0.05319    0.03706
 62 Mo    0.00000   -0.00774    0.02285
 63 O    -0.00362   -0.00505    0.00150
 64 O     0.00362   -0.00505    0.00150
 65 O    -0.00000    0.20608   -0.11631
 66 O    -0.00000    0.02887   -0.03342
 67 Mo   -0.00000    0.15343    0.03060
 68 Mo    0.00000   -0.35851    0.17038
 69 O     0.50424    0.28377   -0.66011
 70 O    -0.50424    0.28377   -0.66011
 71 O     0.00000   -0.08658   -0.09184
 72 O     0.00000   -0.13071    0.79535
 73 N    -0.00000    0.19671    0.75131
 74 O     0.00000   -0.20988   -1.08137
 75 N     0.00000   -2.61151   -0.06163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.534496   27.068915    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.429267   25.894322    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.823714   24.586452    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.594430   24.767878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:33  -2.69   +inf  -640.581715    4      1      
iter:   2  10:19:53  -3.16  -2.88  -640.898968    4      1      
iter:   3  10:22:13  -3.52  -2.30  -640.577428    3      1      
iter:   4  10:24:31  -3.87  -2.88  -640.544027    3      1      
iter:   5  10:26:48  -3.96  -3.49  -640.538444    3      1      
iter:   6  10:29:06  -4.21  -3.64  -640.539716    3      1      
iter:   7  10:31:25  -4.73  -3.94  -640.538723    2      1      
iter:   8  10:33:44  -4.99  -3.88  -640.539632    2      1      
iter:   9  10:36:04  -5.30  -4.06  -640.538764    3      1      
iter:  10  10:38:24  -5.50  -4.01  -640.539543    2      1      
iter:  11  10:40:43  -5.64  -4.11  -640.538801    3      1      
iter:  12  10:43:02  -5.85  -4.17  -640.539446    2      1      
iter:  13  10:45:19  -6.30  -4.43  -640.538811    2      1      
iter:  14  10:47:37  -6.56  -4.26  -640.539236    2      1      
iter:  15  10:49:56  -6.66  -4.78  -640.539395    2      1      
iter:  16  10:52:15  -6.66  -4.55  -640.539093    2      1      
iter:  17  10:54:33  -7.04  -4.70  -640.539190    2      1      
iter:  18  10:56:52  -7.50  -5.09  -640.539211    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243534, -45.525949, -0.102055) |e|*Ang

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

Kinetic:       +222.784862
Potential:     -430.370214
External:        +0.000000
XC:            -445.732949
Entropy (-ST):   -1.268308
Local:          +13.413244
--------------------------
Free energy:   -641.173365
Extrapolated:  -640.539211

Fermi level: -4.95543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.82638    0.04795
  0   322     -4.77592    0.03165
  0   323     -4.77312    0.03090
  0   324     -4.76806    0.02958

  1   321     -5.06768    0.33531
  1   322     -5.05069    0.32072
  1   323     -5.02216    0.29373
  1   324     -4.97989    0.24926



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77058
  1 Mo    0.00000   -0.01737   -3.06363
  2 Mo    0.00000   -0.00301    2.34822
  3 O     2.47444    0.00126   -0.42443
  4 O    -2.47444    0.00126   -0.42443
  5 O     0.00000   -0.01432    2.34478
  6 O     0.00000    0.00128   -3.01641
  7 Mo    0.00000   -0.16806   -0.17733
  8 Mo   -0.00000    0.05203   -0.21037
  9 O     2.62629    0.02457   -0.24302
 10 O    -2.62629    0.02457   -0.24302
 11 O     0.00000   -0.02247    2.22473
 12 O    -0.00000    0.03957    0.07218
 13 Mo    0.00000   -0.06494   -0.03124
 14 Mo   -0.00000    0.00982   -0.00435
 15 O     0.00011   -0.00077    0.00509
 16 O    -0.00011   -0.00077    0.00509
 17 O     0.00000   -0.26272    0.28543
 18 O     0.00000   -0.00612   -0.02825
 19 Mo    0.00000   -0.05606    0.01179
 20 Mo   -0.00000    0.15262   -1.11219
 21 O    -0.04200    0.13545    0.22882
 22 O     0.04200    0.13545    0.22882
 23 O    -0.00000    0.03148   -0.00467
 24 O     0.00000   -0.00042    0.76741
 25 Mo    0.00000   -0.01437   -3.09734
 26 Mo    0.00000   -0.00288    2.36055
 27 O     2.47770   -0.00050   -0.42569
 28 O    -2.47770   -0.00050   -0.42569
 29 O    -0.00000    0.01066    2.33037
 30 O     0.00000   -0.01582   -2.99669
 31 Mo   -0.00000    0.26060   -0.09309
 32 Mo    0.00000   -0.00483   -0.01230
 33 O     2.61222   -0.03074   -0.26357
 34 O    -2.61222   -0.03074   -0.26357
 35 O    -0.00000    0.03481    2.22152
 36 O     0.00000   -0.01714    0.07772
 37 Mo    0.00000   -0.08337   -0.06944
 38 Mo    0.00000   -0.00329   -0.03491
 39 O    -0.00929   -0.00315    0.00441
 40 O     0.00929   -0.00315    0.00441
 41 O    -0.00000    0.11758    0.39189
 42 O     0.00000   -0.03236    0.04389
 43 Mo   -0.00000    0.05413    0.03168
 44 Mo   -0.00000    2.21352    0.85503
 45 O    -0.15816   -0.03889   -0.03098
 46 O     0.15816   -0.03889   -0.03098
 47 O     0.00000   -0.10538    0.07069
 48 O     0.00000   -0.00290    0.76165
 49 Mo   -0.00000    0.01547   -3.08872
 50 Mo   -0.00000    0.00414    2.34405
 51 O     2.47272    0.00037   -0.42749
 52 O    -2.47272    0.00037   -0.42749
 53 O    -0.00000    0.02201    2.33814
 54 O    -0.00000    0.00504   -2.99772
 55 Mo    0.00000   -0.03305    0.12066
 56 Mo    0.00000   -0.02764   -0.05554
 57 O     2.60625    0.02924   -0.27257
 58 O    -2.60625    0.02924   -0.27257
 59 O     0.00000   -0.06459    2.44292
 60 O     0.00000   -0.01852    0.03390
 61 Mo   -0.00000    0.05556    0.03749
 62 Mo    0.00000   -0.00796    0.02302
 63 O    -0.00350   -0.00501    0.00167
 64 O     0.00350   -0.00501    0.00167
 65 O    -0.00000    0.20584   -0.11642
 66 O    -0.00000    0.02948   -0.03347
 67 Mo   -0.00000    0.15250    0.03242
 68 Mo    0.00000   -0.36638    0.17392
 69 O     0.50762    0.28323   -0.66739
 70 O    -0.50762    0.28323   -0.66739
 71 O     0.00000   -0.08693   -0.09490
 72 O     0.00000   -0.15428    0.77069
 73 N    -0.00000    0.23977    0.60414
 74 O     0.00000   -0.21548   -1.13536
 75 N     0.00000   -2.67661    0.02059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
          O       N Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.539736   27.072627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.430402   25.897410    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.817261   24.588015    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.599099   24.772239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:08:56  -3.49   +inf  -640.531628    3      1      
iter:   2  11:11:20  -4.16  -3.42  -640.542353    3      1      
iter:   3  11:13:44  -4.48  -3.18  -640.530852    3      1      
iter:   4  11:16:08  -4.59  -3.23  -640.536697    3      1      
iter:   5  11:18:33  -4.56  -3.36  -640.530251    3      1      
iter:   6  11:20:57  -5.39  -4.13  -640.530837    2      1      
iter:   7  11:23:21  -5.60  -4.23  -640.530265    2      1      
iter:   8  11:25:45  -5.67  -4.29  -640.530528    3      1      
iter:   9  11:28:09  -5.86  -4.47  -640.530693    2      1      
iter:  10  11:30:34  -6.19  -4.41  -640.530405    2      1      
iter:  11  11:32:58  -6.66  -4.69  -640.530509    2      1      
iter:  12  11:35:21  -6.88  -4.91  -640.530368    2      1      
iter:  13  11:37:45  -6.94  -4.72  -640.530501    2      1      
iter:  14  11:40:09  -7.39  -5.01  -640.530436    2      1      
iter:  15  11:42:33  -7.74  -4.98  -640.530444    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243543, -45.522199, -0.110181) |e|*Ang

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

Kinetic:       +222.963687
Potential:     -430.512846
External:        +0.000000
XC:            -445.758269
Entropy (-ST):   -1.267920
Local:          +13.410944
--------------------------
Free energy:   -641.164404
Extrapolated:  -640.530444

Fermi level: -4.96313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.83432    0.04804
  0   322     -4.78349    0.03162
  0   323     -4.78078    0.03089
  0   324     -4.77452    0.02926

  1   321     -5.07535    0.33528
  1   322     -5.05850    0.32082
  1   323     -5.02981    0.29368
  1   324     -4.98730    0.24894



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77065
  1 Mo    0.00000   -0.01744   -3.06369
  2 Mo    0.00000   -0.00302    2.34833
  3 O     2.47470    0.00124   -0.42418
  4 O    -2.47470    0.00124   -0.42418
  5 O     0.00000   -0.01436    2.34513
  6 O     0.00000    0.00130   -3.01622
  7 Mo    0.00000   -0.16808   -0.17701
  8 Mo   -0.00000    0.05207   -0.20979
  9 O     2.62632    0.02454   -0.24295
 10 O    -2.62632    0.02454   -0.24295
 11 O     0.00000   -0.02253    2.22475
 12 O    -0.00000    0.03932    0.07168
 13 Mo    0.00000   -0.06619   -0.03057
 14 Mo   -0.00000    0.00971   -0.00455
 15 O    -0.00003   -0.00077    0.00521
 16 O     0.00003   -0.00077    0.00521
 17 O     0.00000   -0.26229    0.28740
 18 O     0.00000   -0.00630   -0.02848
 19 Mo    0.00000   -0.05567    0.01400
 20 Mo   -0.00000    0.15787   -1.11256
 21 O    -0.04244    0.13539    0.22990
 22 O     0.04244    0.13539    0.22990
 23 O    -0.00000    0.03200   -0.00595
 24 O     0.00000   -0.00044    0.76743
 25 Mo    0.00000   -0.01427   -3.09743
 26 Mo    0.00000   -0.00287    2.36066
 27 O     2.47797   -0.00049   -0.42544
 28 O    -2.47797   -0.00049   -0.42544
 29 O    -0.00000    0.01064    2.33067
 30 O     0.00000   -0.01588   -2.99648
 31 Mo   -0.00000    0.26061   -0.09282
 32 Mo    0.00000   -0.00496   -0.01190
 33 O     2.61236   -0.03071   -0.26349
 34 O    -2.61236   -0.03071   -0.26349
 35 O    -0.00000    0.03484    2.22141
 36 O     0.00000   -0.01740    0.07749
 37 Mo    0.00000   -0.08146   -0.06903
 38 Mo    0.00000   -0.00334   -0.03459
 39 O    -0.00955   -0.00325    0.00442
 40 O     0.00955   -0.00325    0.00442
 41 O    -0.00000    0.11733    0.38756
 42 O     0.00000   -0.03185    0.04317
 43 Mo   -0.00000    0.05298    0.03400
 44 Mo   -0.00000    2.18876    0.82235
 45 O    -0.16040   -0.03990   -0.02737
 46 O     0.16040   -0.03990   -0.02737
 47 O     0.00000   -0.10444    0.07068
 48 O     0.00000   -0.00288    0.76167
 49 Mo   -0.00000    0.01544   -3.08873
 50 Mo   -0.00000    0.00414    2.34413
 51 O     2.47299    0.00038   -0.42724
 52 O    -2.47299    0.00038   -0.42724
 53 O    -0.00000    0.02204    2.33849
 54 O    -0.00000    0.00508   -2.99749
 55 Mo    0.00000   -0.03302    0.12099
 56 Mo    0.00000   -0.02750   -0.05529
 57 O     2.60623    0.02924   -0.27248
 58 O    -2.60623    0.02924   -0.27248
 59 O     0.00000   -0.06462    2.44300
 60 O     0.00000   -0.01810    0.03403
 61 Mo   -0.00000    0.05467    0.03662
 62 Mo    0.00000   -0.00778    0.02292
 63 O    -0.00380   -0.00491    0.00153
 64 O     0.00380   -0.00491    0.00153
 65 O    -0.00000    0.20463   -0.11508
 66 O    -0.00000    0.02914   -0.03352
 67 Mo   -0.00000    0.15154    0.03552
 68 Mo    0.00000   -0.36104    0.17166
 69 O     0.49806    0.28006   -0.65777
 70 O    -0.49806    0.28006   -0.65777
 71 O     0.00000   -0.08713   -0.09420
 72 O     0.00000   -0.16824    0.73600
 73 N    -0.00000    0.27695    0.74970
 74 O     0.00000   -0.16138   -1.11689
 75 N     0.00000   -2.74379   -0.09044

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N Mo             
          OMo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.548124   27.078865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.434542   25.902892    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.812700   24.589346    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.608837   24.778894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:03  -3.12   +inf  -640.549153    3      1      
iter:   2  12:02:23  -3.24  -2.89  -641.059457    3      1      
iter:   3  12:04:41  -3.64  -2.21  -640.519050    3      1      
iter:   4  12:06:58  -3.99  -3.18  -640.513778    3      1      
iter:   5  12:09:16  -4.30  -3.61  -640.510768    3      1      
iter:   6  12:11:35  -4.59  -3.98  -640.511204    3      1      
iter:   7  12:13:55  -5.08  -4.06  -640.510551    2      1      
iter:   8  12:16:14  -5.30  -4.10  -640.511339    2      1      
iter:   9  12:18:32  -5.49  -4.13  -640.510301    3      1      
iter:  10  12:20:50  -5.71  -4.03  -640.510978    2      1      
iter:  11  12:23:07  -6.13  -4.32  -640.510851    2      1      
iter:  12  12:25:25  -6.28  -4.50  -640.510695    2      1      
iter:  13  12:27:43  -6.51  -4.70  -640.510704    2      1      
iter:  14  12:30:01  -6.86  -4.70  -640.510676    2      1      
iter:  15  12:32:20  -6.77  -4.77  -640.511230    2      1      
iter:  16  12:34:38  -7.13  -4.34  -640.510667    2      1      
iter:  17  12:36:57  -7.46  -4.79  -640.510770    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243531, -45.517839, -0.119828) |e|*Ang

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

Kinetic:       +223.071778
Potential:     -430.595538
External:        +0.000000
XC:            -445.764528
Entropy (-ST):   -1.267308
Local:          +13.411171
--------------------------
Free energy:   -641.144424
Extrapolated:  -640.510770

Fermi level: -4.97228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.84331    0.04798
  0   322     -4.79263    0.03162
  0   323     -4.78991    0.03089
  0   324     -4.78230    0.02892

  1   321     -5.08446    0.33525
  1   322     -5.06748    0.32067
  1   323     -5.03923    0.29395
  1   324     -4.99657    0.24907



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77138
  1 Mo    0.00000   -0.01750   -3.06319
  2 Mo    0.00000   -0.00303    2.34917
  3 O     2.47449    0.00124   -0.42390
  4 O    -2.47449    0.00124   -0.42390
  5 O     0.00000   -0.01435    2.34530
  6 O     0.00000    0.00131   -3.01590
  7 Mo    0.00000   -0.16813   -0.17704
  8 Mo   -0.00000    0.05213   -0.20955
  9 O     2.62607    0.02454   -0.24290
 10 O    -2.62607    0.02454   -0.24290
 11 O     0.00000   -0.02251    2.22466
 12 O    -0.00000    0.03950    0.07131
 13 Mo    0.00000   -0.06763   -0.02997
 14 Mo   -0.00000    0.00968   -0.00464
 15 O    -0.00009   -0.00071    0.00513
 16 O     0.00009   -0.00071    0.00513
 17 O     0.00000   -0.26064    0.29157
 18 O     0.00000   -0.00655   -0.02888
 19 Mo    0.00000   -0.05565    0.01301
 20 Mo   -0.00000    0.16098   -1.12295
 21 O    -0.04242    0.13553    0.22873
 22 O     0.04242    0.13553    0.22873
 23 O    -0.00000    0.03183   -0.00978
 24 O     0.00000   -0.00045    0.76811
 25 Mo    0.00000   -0.01416   -3.09695
 26 Mo    0.00000   -0.00286    2.36150
 27 O     2.47778   -0.00049   -0.42516
 28 O    -2.47778   -0.00049   -0.42516
 29 O    -0.00000    0.01059    2.33078
 30 O     0.00000   -0.01588   -2.99616
 31 Mo   -0.00000    0.26064   -0.09286
 32 Mo    0.00000   -0.00508   -0.01192
 33 O     2.61225   -0.03073   -0.26338
 34 O    -2.61225   -0.03073   -0.26338
 35 O    -0.00000    0.03486    2.22122
 36 O     0.00000   -0.01780    0.07747
 37 Mo    0.00000   -0.07999   -0.06959
 38 Mo    0.00000   -0.00330   -0.03508
 39 O    -0.00955   -0.00330    0.00453
 40 O     0.00955   -0.00330    0.00453
 41 O    -0.00000    0.11758    0.38725
 42 O     0.00000   -0.03173    0.04324
 43 Mo   -0.00000    0.05276    0.03301
 44 Mo   -0.00000    2.16514    0.79584
 45 O    -0.16458   -0.04210   -0.02531
 46 O     0.16458   -0.04210   -0.02531
 47 O     0.00000   -0.10370    0.06824
 48 O     0.00000   -0.00287    0.76235
 49 Mo   -0.00000    0.01542   -3.08819
 50 Mo   -0.00000    0.00415    2.34495
 51 O     2.47279    0.00038   -0.42696
 52 O    -2.47279    0.00038   -0.42696
 53 O    -0.00000    0.02206    2.33862
 54 O    -0.00000    0.00506   -2.99712
 55 Mo    0.00000   -0.03299    0.12101
 56 Mo    0.00000   -0.02738   -0.05537
 57 O     2.60600    0.02925   -0.27236
 58 O    -2.60600    0.02925   -0.27236
 59 O     0.00000   -0.06467    2.44280
 60 O     0.00000   -0.01789    0.03426
 61 Mo   -0.00000    0.05477    0.03523
 62 Mo    0.00000   -0.00777    0.02237
 63 O    -0.00358   -0.00497    0.00154
 64 O     0.00358   -0.00497    0.00154
 65 O    -0.00000    0.20349   -0.11412
 66 O    -0.00000    0.02905   -0.03318
 67 Mo   -0.00000    0.15030    0.03496
 68 Mo    0.00000   -0.35929    0.16768
 69 O     0.49056    0.27653   -0.65237
 70 O    -0.49056    0.27653   -0.65237
 71 O     0.00000   -0.08693   -0.09637
 72 O     0.00000   -0.19890    0.67290
 73 N    -0.00000    0.32627    0.90184
 74 O     0.00000   -0.06666   -1.12132
 75 N     0.00000   -2.77625   -0.16156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N Mo             
          OMo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.555646   27.085658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.440358   25.909379    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.810121   24.589468    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.619287   24.786250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:08  -3.11   +inf  -640.497191    3      1      
iter:   2  12:53:28  -3.89  -3.47  -640.502296    3      1      
iter:   3  12:55:47  -4.24  -2.94  -640.500409    3      1      
iter:   4  12:58:05  -4.30  -3.30  -640.494242    3      1      
iter:   5  13:00:22  -4.40  -3.45  -640.491343    3      1      
iter:   6  13:02:41  -5.15  -3.91  -640.492052    2      1      
iter:   7  13:05:01  -5.33  -4.12  -640.491266    2      1      
iter:   8  13:07:21  -5.37  -4.12  -640.491830    3      1      
iter:   9  13:09:39  -5.64  -4.32  -640.491544    2      1      
iter:  10  13:11:57  -5.99  -4.45  -640.491635    2      1      
iter:  11  13:14:15  -6.33  -4.58  -640.491766    2      1      
iter:  12  13:16:33  -6.59  -4.50  -640.491384    2      1      
iter:  13  13:18:51  -6.71  -4.45  -640.491591    2      1      
iter:  14  13:21:10  -7.03  -4.84  -640.491467    2      1      
iter:  15  13:23:28  -7.24  -4.69  -640.491574    2      1      
iter:  16  13:25:47  -7.27  -5.02  -640.491567    2      1      
iter:  17  13:28:06  -7.91  -5.16  -640.491543    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243532, -45.514710, -0.126547) |e|*Ang

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

Kinetic:       +223.229097
Potential:     -430.712611
External:        +0.000000
XC:            -445.785420
Entropy (-ST):   -1.266950
Local:          +13.410866
--------------------------
Free energy:   -641.125018
Extrapolated:  -640.491543

Fermi level: -4.97867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.84985    0.04803
  0   322     -4.79899    0.03161
  0   323     -4.79637    0.03091
  0   324     -4.78616    0.02829

  1   321     -5.09092    0.33532
  1   322     -5.07403    0.32082
  1   323     -5.04566    0.29399
  1   324     -5.00286    0.24898



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77140
  1 Mo    0.00000   -0.01755   -3.06380
  2 Mo    0.00000   -0.00305    2.34872
  3 O     2.47462    0.00124   -0.42407
  4 O    -2.47462    0.00124   -0.42407
  5 O     0.00000   -0.01441    2.34540
  6 O     0.00000    0.00131   -3.01630
  7 Mo    0.00000   -0.16813   -0.17707
  8 Mo   -0.00000    0.05223   -0.20973
  9 O     2.62628    0.02450   -0.24295
 10 O    -2.62628    0.02450   -0.24295
 11 O     0.00000   -0.02257    2.22468
 12 O    -0.00000    0.03948    0.07103
 13 Mo    0.00000   -0.06880   -0.02837
 14 Mo   -0.00000    0.00965   -0.00401
 15 O    -0.00013   -0.00070    0.00514
 16 O     0.00013   -0.00070    0.00514
 17 O     0.00000   -0.25858    0.29557
 18 O     0.00000   -0.00659   -0.02913
 19 Mo    0.00000   -0.05485    0.01533
 20 Mo   -0.00000    0.16153   -1.13069
 21 O    -0.04332    0.13539    0.22983
 22 O     0.04332    0.13539    0.22983
 23 O    -0.00000    0.03175   -0.01204
 24 O     0.00000   -0.00046    0.76808
 25 Mo    0.00000   -0.01405   -3.09759
 26 Mo    0.00000   -0.00286    2.36104
 27 O     2.47792   -0.00048   -0.42533
 28 O    -2.47792   -0.00048   -0.42533
 29 O    -0.00000    0.01057    2.33084
 30 O     0.00000   -0.01592   -2.99657
 31 Mo   -0.00000    0.26060   -0.09292
 32 Mo    0.00000   -0.00517   -0.01217
 33 O     2.61258   -0.03072   -0.26345
 34 O    -2.61258   -0.03072   -0.26345
 35 O    -0.00000    0.03488    2.22120
 36 O     0.00000   -0.01810    0.07738
 37 Mo    0.00000   -0.07878   -0.06935
 38 Mo    0.00000   -0.00322   -0.03431
 39 O    -0.00953   -0.00339    0.00478
 40 O     0.00953   -0.00339    0.00478
 41 O    -0.00000    0.11762    0.38674
 42 O     0.00000   -0.03176    0.04292
 43 Mo   -0.00000    0.05243    0.03480
 44 Mo   -0.00000    2.13950    0.76096
 45 O    -0.16966   -0.04431   -0.01934
 46 O     0.16966   -0.04431   -0.01934
 47 O     0.00000   -0.10307    0.06843
 48 O     0.00000   -0.00286    0.76233
 49 Mo   -0.00000    0.01538   -3.08877
 50 Mo   -0.00000    0.00416    2.34446
 51 O     2.47293    0.00037   -0.42712
 52 O    -2.47293    0.00037   -0.42712
 53 O    -0.00000    0.02209    2.33871
 54 O    -0.00000    0.00507   -2.99744
 55 Mo    0.00000   -0.03295    0.12100
 56 Mo    0.00000   -0.02729   -0.05589
 57 O     2.60617    0.02928   -0.27241
 58 O    -2.60617    0.02928   -0.27241
 59 O     0.00000   -0.06466    2.44304
 60 O     0.00000   -0.01759    0.03452
 61 Mo   -0.00000    0.05485    0.03503
 62 Mo    0.00000   -0.00782    0.02277
 63 O    -0.00373   -0.00488    0.00155
 64 O     0.00373   -0.00488    0.00155
 65 O    -0.00000    0.20233   -0.11336
 66 O    -0.00000    0.02902   -0.03330
 67 Mo   -0.00000    0.14961    0.03671
 68 Mo    0.00000   -0.35836    0.16673
 69 O     0.48599    0.27518   -0.64893
 70 O    -0.48599    0.27518   -0.64893
 71 O     0.00000   -0.08734   -0.09650
 72 O     0.00000   -0.21755    0.65094
 73 N    -0.00000    0.32862    0.91537
 74 O    -0.00000    0.01179   -1.10696
 75 N     0.00000   -2.77469   -0.14200

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N Mo             
          OMo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.563997   27.092241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.446188   25.915743    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.809526   24.588999    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.630018   24.793355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:19  -3.09   +inf  -640.514752    3      1      
iter:   2  13:44:43  -3.18  -2.86  -641.135693    3      1      
iter:   3  13:47:07  -3.59  -2.17  -640.479313    3      1      
iter:   4  13:49:31  -3.98  -3.18  -640.473906    3      1      
iter:   5  13:51:56  -4.34  -3.66  -640.471354    3      1      
iter:   6  13:54:20  -4.54  -4.03  -640.471603    3      1      
iter:   7  13:56:44  -5.08  -4.10  -640.471075    2      1      
iter:   8  13:59:09  -5.31  -4.15  -640.471955    2      1      
iter:   9  14:01:32  -5.48  -4.08  -640.470774    3      1      
iter:  10  14:03:56  -5.68  -4.04  -640.471393    2      1      
iter:  11  14:06:20  -6.19  -4.37  -640.471335    2      1      
iter:  12  14:08:45  -6.34  -4.50  -640.471213    2      1      
iter:  13  14:11:08  -6.49  -4.75  -640.471139    2      1      
iter:  14  14:13:32  -6.78  -4.70  -640.471313    2      1      
iter:  15  14:15:56  -7.08  -4.89  -640.471093    2      1      
iter:  16  14:18:19  -7.36  -4.71  -640.471272    2      1      
iter:  17  14:20:43  -7.44  -5.09  -640.471293    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243549, -45.511583, -0.132716) |e|*Ang

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

Kinetic:       +223.328965
Potential:     -430.780525
External:        +0.000000
XC:            -445.796337
Entropy (-ST):   -1.266339
Local:          +13.409773
--------------------------
Free energy:   -641.104463
Extrapolated:  -640.471293

Fermi level: -4.98487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.85569    0.04790
  0   322     -4.80530    0.03164
  0   323     -4.80255    0.03090
  0   324     -4.79103    0.02796

  1   321     -5.09713    0.33532
  1   322     -5.07997    0.32059
  1   323     -5.05227    0.29440
  1   324     -5.00950    0.24945



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77200
  1 Mo    0.00000   -0.01758   -3.06410
  2 Mo    0.00000   -0.00304    2.34867
  3 O     2.47405    0.00124   -0.42402
  4 O    -2.47405    0.00124   -0.42402
  5 O     0.00000   -0.01438    2.34511
  6 O     0.00000    0.00134   -3.01646
  7 Mo    0.00000   -0.16816   -0.17731
  8 Mo   -0.00000    0.05233   -0.21006
  9 O     2.62591    0.02451   -0.24316
 10 O    -2.62591    0.02451   -0.24316
 11 O     0.00000   -0.02251    2.22443
 12 O    -0.00000    0.03984    0.07081
 13 Mo    0.00000   -0.06980   -0.02775
 14 Mo   -0.00000    0.00963   -0.00447
 15 O    -0.00003   -0.00063    0.00497
 16 O     0.00003   -0.00063    0.00497
 17 O     0.00000   -0.25639    0.29807
 18 O     0.00000   -0.00679   -0.02981
 19 Mo    0.00000   -0.05481    0.01604
 20 Mo   -0.00000    0.16270   -1.13683
 21 O    -0.04339    0.13568    0.22950
 22 O     0.04339    0.13568    0.22950
 23 O    -0.00000    0.03136   -0.01402
 24 O     0.00000   -0.00048    0.76865
 25 Mo    0.00000   -0.01397   -3.09789
 26 Mo    0.00000   -0.00287    2.36099
 27 O     2.47736   -0.00048   -0.42528
 28 O    -2.47736   -0.00048   -0.42528
 29 O    -0.00000    0.01051    2.33055
 30 O     0.00000   -0.01589   -2.99676
 31 Mo   -0.00000    0.26064   -0.09317
 32 Mo    0.00000   -0.00523   -0.01262
 33 O     2.61233   -0.03073   -0.26362
 34 O    -2.61233   -0.03073   -0.26362
 35 O    -0.00000    0.03489    2.22089
 36 O     0.00000   -0.01837    0.07746
 37 Mo    0.00000   -0.07851   -0.07044
 38 Mo    0.00000   -0.00302   -0.03565
 39 O    -0.00939   -0.00339    0.00498
 40 O     0.00939   -0.00339    0.00498
 41 O    -0.00000    0.11792    0.38871
 42 O     0.00000   -0.03172    0.04355
 43 Mo   -0.00000    0.05255    0.03529
 44 Mo   -0.00000    2.11713    0.72528
 45 O    -0.17550   -0.04736   -0.01474
 46 O     0.17550   -0.04736   -0.01474
 47 O     0.00000   -0.10352    0.06759
 48 O     0.00000   -0.00286    0.76291
 49 Mo   -0.00000    0.01536   -3.08904
 50 Mo   -0.00000    0.00417    2.34441
 51 O     2.47237    0.00036   -0.42707
 52 O    -2.47237    0.00036   -0.42707
 53 O    -0.00000    0.02209    2.33840
 54 O    -0.00000    0.00501   -2.99757
 55 Mo    0.00000   -0.03295    0.12082
 56 Mo    0.00000   -0.02727   -0.05644
 57 O     2.60585    0.02928   -0.27257
 58 O    -2.60585    0.02928   -0.27257
 59 O     0.00000   -0.06470    2.44281
 60 O     0.00000   -0.01755    0.03474
 61 Mo   -0.00000    0.05574    0.03387
 62 Mo    0.00000   -0.00800    0.02179
 63 O    -0.00339   -0.00500    0.00168
 64 O     0.00339   -0.00500    0.00168
 65 O    -0.00000    0.20179   -0.11356
 66 O    -0.00000    0.02908   -0.03291
 67 Mo   -0.00000    0.14922    0.03559
 68 Mo    0.00000   -0.35893    0.16601
 69 O     0.48494    0.27479   -0.64914
 70 O    -0.48494    0.27479   -0.64914
 71 O     0.00000   -0.08701   -0.09739
 72 O     0.00000   -0.23945    0.65097
 73 N    -0.00000    0.31788    0.94127
 74 O    -0.00000    0.07450   -1.08699
 75 N     0.00000   -2.88118   -0.19653

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N Mo             
          OMo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.574580   27.099022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.451426   25.922233    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.808928   24.588124    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.640514   24.800176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:49  -3.04   +inf  -640.453861    3      1      
iter:   2  14:38:08  -3.73  -3.22  -640.518320    3      1      
iter:   3  14:40:26  -4.08  -2.75  -640.453172    3      1      
iter:   4  14:42:44  -4.31  -3.21  -640.456790    3      1      
iter:   5  14:45:01  -4.31  -3.37  -640.450053    3      1      
iter:   6  14:47:20  -4.88  -3.72  -640.451238    2      1      
iter:   7  14:49:39  -5.18  -4.06  -640.450229    3      1      
iter:   8  14:51:59  -5.26  -4.00  -640.450783    3      1      
iter:   9  14:54:18  -5.57  -4.31  -640.450733    2      1      
iter:  10  14:56:36  -5.96  -4.37  -640.450462    2      1      
iter:  11  14:58:54  -6.16  -4.27  -640.450856    2      1      
iter:  12  15:01:11  -6.39  -4.50  -640.450544    2      1      
iter:  13  15:03:29  -6.48  -4.53  -640.450712    2      1      
iter:  14  15:05:48  -6.78  -4.72  -640.450563    2      1      
iter:  15  15:08:06  -7.10  -4.65  -640.450632    2      1      
iter:  16  15:10:25  -7.07  -4.80  -640.450797    2      1      
iter:  17  15:12:44  -7.60  -4.80  -640.450633    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243548, -45.508547, -0.140620) |e|*Ang

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

Kinetic:       +223.379334
Potential:     -430.815693
External:        +0.000000
XC:            -445.789952
Entropy (-ST):   -1.266284
Local:          +13.408820
--------------------------
Free energy:   -641.083775
Extrapolated:  -640.450633

Fermi level: -4.99211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.86331    0.04805
  0   322     -4.81251    0.03163
  0   323     -4.80988    0.03093
  0   324     -4.79671    0.02758

  1   321     -5.10435    0.33531
  1   322     -5.08744    0.32079
  1   323     -5.05930    0.29419
  1   324     -5.01658    0.24928



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77204
  1 Mo    0.00000   -0.01761   -3.06395
  2 Mo    0.00000   -0.00307    2.34924
  3 O     2.47461    0.00123   -0.42385
  4 O    -2.47461    0.00123   -0.42385
  5 O     0.00000   -0.01443    2.34560
  6 O     0.00000    0.00134   -3.01628
  7 Mo    0.00000   -0.16815   -0.17701
  8 Mo   -0.00000    0.05238   -0.20979
  9 O     2.62610    0.02446   -0.24280
 10 O    -2.62610    0.02446   -0.24280
 11 O     0.00000   -0.02257    2.22471
 12 O    -0.00000    0.03984    0.07091
 13 Mo    0.00000   -0.07058   -0.02624
 14 Mo   -0.00000    0.00958   -0.00391
 15 O    -0.00025   -0.00069    0.00506
 16 O     0.00025   -0.00069    0.00506
 17 O     0.00000   -0.25414    0.30228
 18 O     0.00000   -0.00684   -0.03019
 19 Mo    0.00000   -0.05369    0.01845
 20 Mo   -0.00000    0.16019   -1.14407
 21 O    -0.04457    0.13549    0.22987
 22 O     0.04457    0.13549    0.22987
 23 O    -0.00000    0.03106   -0.01727
 24 O     0.00000   -0.00048    0.76866
 25 Mo    0.00000   -0.01391   -3.09774
 26 Mo    0.00000   -0.00284    2.36156
 27 O     2.47795   -0.00048   -0.42511
 28 O    -2.47795   -0.00048   -0.42511
 29 O    -0.00000    0.01050    2.33101
 30 O     0.00000   -0.01597   -2.99654
 31 Mo   -0.00000    0.26061   -0.09285
 32 Mo    0.00000   -0.00528   -0.01238
 33 O     2.61261   -0.03071   -0.26329
 34 O    -2.61261   -0.03071   -0.26329
 35 O    -0.00000    0.03489    2.22117
 36 O     0.00000   -0.01861    0.07750
 37 Mo    0.00000   -0.07785   -0.07010
 38 Mo    0.00000   -0.00297   -0.03463
 39 O    -0.00955   -0.00347    0.00516
 40 O     0.00955   -0.00347    0.00516
 41 O    -0.00000    0.11798    0.38941
 42 O     0.00000   -0.03187    0.04285
 43 Mo   -0.00000    0.05225    0.03734
 44 Mo   -0.00000    2.09231    0.68189
 45 O    -0.18018   -0.04940   -0.00952
 46 O     0.18018   -0.04940   -0.00952
 47 O     0.00000   -0.10270    0.06713
 48 O     0.00000   -0.00284    0.76292
 49 Mo   -0.00000    0.01534   -3.08886
 50 Mo   -0.00000    0.00417    2.34491
 51 O     2.47294    0.00037   -0.42690
 52 O    -2.47294    0.00037   -0.42690
 53 O    -0.00000    0.02211    2.33888
 54 O    -0.00000    0.00507   -2.99732
 55 Mo    0.00000   -0.03293    0.12109
 56 Mo    0.00000   -0.02719   -0.05651
 57 O     2.60602    0.02931   -0.27223
 58 O    -2.60602    0.02931   -0.27223
 59 O     0.00000   -0.06467    2.44330
 60 O     0.00000   -0.01731    0.03520
 61 Mo   -0.00000    0.05603    0.03414
 62 Mo    0.00000   -0.00793    0.02232
 63 O    -0.00379   -0.00487    0.00161
 64 O     0.00379   -0.00487    0.00161
 65 O    -0.00000    0.20085   -0.11279
 66 O    -0.00000    0.02923   -0.03334
 67 Mo   -0.00000    0.14886    0.03783
 68 Mo    0.00000   -0.35813    0.16465
 69 O     0.48354    0.27474   -0.64913
 70 O    -0.48354    0.27474   -0.64913
 71 O     0.00000   -0.08767   -0.09819
 72 O     0.00000   -0.23657    0.60832
 73 N    -0.00000    0.38240    0.99023
 74 O    -0.00000    0.13093   -1.05868
 75 N     0.00000   -2.88007   -0.15516

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N Mo             
          OMo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.585819   27.106203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.458078   25.929447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.808512   24.587219    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.651259   24.807755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:27  -2.98   +inf  -640.478266    3      1      
iter:   2  15:31:46  -3.13  -2.85  -641.162138    3      1      
iter:   3  15:34:03  -3.49  -2.15  -640.438564    3      1      
iter:   4  15:36:21  -3.87  -3.22  -640.435455    3      1      
iter:   5  15:38:40  -4.25  -3.53  -640.431555    3      1      
iter:   6  15:41:00  -4.49  -3.98  -640.431909    3      1      
iter:   7  15:43:19  -4.99  -4.05  -640.431321    2      1      
iter:   8  15:45:36  -5.20  -4.11  -640.432110    3      1      
iter:   9  15:47:54  -5.34  -4.11  -640.431256    3      1      
iter:  10  15:50:12  -5.66  -4.31  -640.431705    2      1      
iter:  11  15:52:31  -6.10  -4.32  -640.431438    2      1      
iter:  12  15:54:49  -6.30  -4.48  -640.431369    2      1      
iter:  13  15:57:08  -6.53  -4.61  -640.431365    2      1      
iter:  14  15:59:27  -6.78  -4.63  -640.431335    2      1      
iter:  15  16:01:46  -6.83  -4.66  -640.431697    2      1      
iter:  16  16:04:06  -7.27  -4.63  -640.431381    2      1      
iter:  17  16:06:26  -7.45  -4.84  -640.431494    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243554, -45.505280, -0.146826) |e|*Ang

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

Kinetic:       +223.479568
Potential:     -430.887686
External:        +0.000000
XC:            -445.798647
Entropy (-ST):   -1.265713
Local:          +13.408128
--------------------------
Free energy:   -641.064350
Extrapolated:  -640.431494

Fermi level: -4.99833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.86923    0.04793
  0   322     -4.81880    0.03165
  0   323     -4.81606    0.03091
  0   324     -4.80196    0.02735

  1   321     -5.11061    0.33534
  1   322     -5.09349    0.32063
  1   323     -5.06589    0.29455
  1   324     -5.02310    0.24960



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77259
  1 Mo    0.00000   -0.01763   -3.06471
  2 Mo    0.00000   -0.00306    2.34873
  3 O     2.47401    0.00123   -0.42396
  4 O    -2.47401    0.00123   -0.42396
  5 O     0.00000   -0.01442    2.34542
  6 O     0.00000    0.00136   -3.01662
  7 Mo    0.00000   -0.16818   -0.17721
  8 Mo   -0.00000    0.05247   -0.20998
  9 O     2.62594    0.02447   -0.24301
 10 O    -2.62594    0.02447   -0.24301
 11 O     0.00000   -0.02252    2.22449
 12 O    -0.00000    0.04018    0.07056
 13 Mo    0.00000   -0.07159   -0.02544
 14 Mo   -0.00000    0.00957   -0.00404
 15 O    -0.00014   -0.00062    0.00489
 16 O     0.00014   -0.00062    0.00489
 17 O     0.00000   -0.25199    0.30554
 18 O     0.00000   -0.00706   -0.03086
 19 Mo    0.00000   -0.05334    0.01967
 20 Mo   -0.00000    0.15970   -1.15185
 21 O    -0.04492    0.13546    0.22959
 22 O     0.04492    0.13546    0.22959
 23 O    -0.00000    0.03057   -0.01986
 24 O     0.00000   -0.00049    0.76918
 25 Mo    0.00000   -0.01386   -3.09853
 26 Mo    0.00000   -0.00285    2.36105
 27 O     2.47735   -0.00047   -0.42523
 28 O    -2.47735   -0.00047   -0.42523
 29 O    -0.00000    0.01045    2.33080
 30 O     0.00000   -0.01594   -2.99691
 31 Mo   -0.00000    0.26064   -0.09303
 32 Mo    0.00000   -0.00534   -0.01266
 33 O     2.61257   -0.03073   -0.26346
 34 O    -2.61257   -0.03073   -0.26346
 35 O    -0.00000    0.03489    2.22099
 36 O     0.00000   -0.01885    0.07742
 37 Mo    0.00000   -0.07758   -0.07099
 38 Mo    0.00000   -0.00279   -0.03551
 39 O    -0.00943   -0.00345    0.00525
 40 O     0.00943   -0.00345    0.00525
 41 O    -0.00000    0.11827    0.39056
 42 O     0.00000   -0.03184    0.04299
 43 Mo   -0.00000    0.05200    0.03830
 44 Mo   -0.00000    2.06775    0.63838
 45 O    -0.18541   -0.05234   -0.00424
 46 O     0.18541   -0.05234   -0.00424
 47 O     0.00000   -0.10297    0.06663
 48 O     0.00000   -0.00285    0.76345
 49 Mo   -0.00000    0.01534   -3.08962
 50 Mo   -0.00000    0.00418    2.34441
 51 O     2.47234    0.00036   -0.42701
 52 O    -2.47234    0.00036   -0.42701
 53 O    -0.00000    0.02211    2.33865
 54 O    -0.00000    0.00502   -2.99760
 55 Mo    0.00000   -0.03291    0.12097
 56 Mo    0.00000   -0.02715   -0.05692
 57 O     2.60591    0.02932   -0.27238
 58 O    -2.60591    0.02932   -0.27238
 59 O     0.00000   -0.06472    2.44318
 60 O     0.00000   -0.01730    0.03534
 61 Mo   -0.00000    0.05678    0.03328
 62 Mo    0.00000   -0.00811    0.02163
 63 O    -0.00348   -0.00497    0.00162
 64 O     0.00348   -0.00497    0.00162
 65 O    -0.00000    0.20036   -0.11290
 66 O    -0.00000    0.02934   -0.03306
 67 Mo   -0.00000    0.14896    0.03750
 68 Mo    0.00000   -0.35807    0.16334
 69 O     0.48338    0.27488   -0.64941
 70 O    -0.48338    0.27488   -0.64941
 71 O     0.00000   -0.08767   -0.09904
 72 O     0.00000   -0.23868    0.60182
 73 N    -0.00000    0.38456    0.97578
 74 O    -0.00000    0.18829   -1.02851
 75 N     0.00000   -2.94067   -0.06050

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.597824   27.113715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.464151   25.937337    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.808668   24.586360    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.661655   24.816356    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:20:42  -2.95   +inf  -640.415401    3      1      
iter:   2  16:23:07  -3.75  -3.38  -640.421560    3      1      
iter:   3  16:25:30  -4.17  -3.23  -640.413605    3      1      
iter:   4  16:27:54  -4.20  -3.16  -640.430342    3      1      
iter:   5  16:30:18  -4.22  -3.07  -640.411362    3      1      
iter:   6  16:32:41  -4.97  -3.76  -640.412350    2      1      
iter:   7  16:35:05  -5.14  -4.09  -640.411508    2      1      
iter:   8  16:37:29  -5.19  -4.06  -640.412051    3      1      
iter:   9  16:39:52  -5.47  -4.11  -640.411914    2      1      
iter:  10  16:42:16  -5.85  -4.35  -640.411878    2      1      
iter:  11  16:44:39  -6.13  -4.58  -640.412071    2      1      
iter:  12  16:47:04  -6.35  -4.52  -640.411405    2      1      
iter:  13  16:49:26  -6.61  -4.18  -640.411880    2      1      
iter:  14  16:51:48  -6.93  -4.78  -640.411844    2      1      
iter:  15  16:54:11  -7.07  -4.78  -640.411777    2      1      
iter:  16  16:56:34  -7.15  -4.63  -640.411826    2      1      
iter:  17  16:58:59  -7.49  -4.94  -640.411865    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243570, -45.502615, -0.154394) |e|*Ang

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

Kinetic:       +223.594237
Potential:     -430.972117
External:        +0.000000
XC:            -445.810051
Entropy (-ST):   -1.265457
Local:          +13.408795
--------------------------
Free energy:   -641.044593
Extrapolated:  -640.411865

Fermi level: -5.00543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.87651    0.04800
  0   322     -4.82589    0.03165
  0   323     -4.82322    0.03093
  0   324     -4.80762    0.02701

  1   321     -5.11769    0.33532
  1   322     -5.10068    0.32072
  1   323     -5.07294    0.29451
  1   324     -5.03016    0.24956



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77276
  1 Mo    0.00000   -0.01766   -3.06468
  2 Mo    0.00000   -0.00307    2.34900
  3 O     2.47435    0.00123   -0.42389
  4 O    -2.47435    0.00123   -0.42389
  5 O     0.00000   -0.01444    2.34565
  6 O     0.00000    0.00136   -3.01647
  7 Mo    0.00000   -0.16819   -0.17738
  8 Mo   -0.00000    0.05256   -0.21031
  9 O     2.62590    0.02442   -0.24316
 10 O    -2.62590    0.02442   -0.24316
 11 O     0.00000   -0.02255    2.22413
 12 O    -0.00000    0.04029    0.07017
 13 Mo    0.00000   -0.07253   -0.02447
 14 Mo   -0.00000    0.00950   -0.00383
 15 O    -0.00023   -0.00062    0.00457
 16 O     0.00023   -0.00062    0.00457
 17 O     0.00000   -0.24952    0.30893
 18 O     0.00000   -0.00709   -0.03145
 19 Mo    0.00000   -0.05244    0.02215
 20 Mo   -0.00000    0.15907   -1.15680
 21 O    -0.04577    0.13528    0.22998
 22 O     0.04577    0.13528    0.22998
 23 O    -0.00000    0.03019   -0.02261
 24 O     0.00000   -0.00050    0.76932
 25 Mo    0.00000   -0.01379   -3.09851
 26 Mo    0.00000   -0.00284    2.36130
 27 O     2.47770   -0.00046   -0.42517
 28 O    -2.47770   -0.00046   -0.42517
 29 O    -0.00000    0.01044    2.33104
 30 O     0.00000   -0.01599   -2.99676
 31 Mo   -0.00000    0.26063   -0.09320
 32 Mo    0.00000   -0.00539   -0.01301
 33 O     2.61263   -0.03070   -0.26365
 34 O    -2.61263   -0.03070   -0.26365
 35 O    -0.00000    0.03491    2.22059
 36 O     0.00000   -0.01909    0.07724
 37 Mo    0.00000   -0.07738   -0.07134
 38 Mo    0.00000   -0.00271   -0.03509
 39 O    -0.00948   -0.00352    0.00513
 40 O     0.00948   -0.00352    0.00513
 41 O    -0.00000    0.11837    0.39153
 42 O     0.00000   -0.03193    0.04223
 43 Mo   -0.00000    0.05174    0.04003
 44 Mo   -0.00000    2.04475    0.60459
 45 O    -0.19140   -0.05442    0.00297
 46 O     0.19140   -0.05442    0.00297
 47 O     0.00000   -0.10248    0.06640
 48 O     0.00000   -0.00285    0.76359
 49 Mo   -0.00000    0.01532   -3.08958
 50 Mo   -0.00000    0.00418    2.34462
 51 O     2.47269    0.00034   -0.42695
 52 O    -2.47269    0.00034   -0.42695
 53 O    -0.00000    0.02211    2.33889
 54 O    -0.00000    0.00505   -2.99738
 55 Mo    0.00000   -0.03289    0.12077
 56 Mo    0.00000   -0.02712   -0.05759
 57 O     2.60585    0.02934   -0.27254
 58 O    -2.60585    0.02934   -0.27254
 59 O     0.00000   -0.06471    2.44305
 60 O     0.00000   -0.01712    0.03538
 61 Mo   -0.00000    0.05737    0.03315
 62 Mo    0.00000   -0.00811    0.02171
 63 O    -0.00366   -0.00490    0.00131
 64 O     0.00366   -0.00490    0.00131
 65 O    -0.00000    0.19968   -0.11287
 66 O    -0.00000    0.02948   -0.03336
 67 Mo   -0.00000    0.14874    0.03915
 68 Mo    0.00000   -0.35849    0.16367
 69 O     0.48330    0.27499   -0.65023
 70 O    -0.48330    0.27499   -0.65023
 71 O     0.00000   -0.08824   -0.09967
 72 O     0.00000   -0.28027    0.62759
 73 N    -0.00000    0.43565    0.90262
 74 O    -0.00000    0.23356   -1.00411
 75 N     0.00000   -3.02418   -0.09964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.613029   27.120213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.472519   25.943837    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.806893   24.585586    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.670176   24.822719    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:09:32  -2.92   +inf  -640.417723    3      1      
iter:   2  17:11:52  -3.43  -3.05  -640.624819    3      1      
iter:   3  17:14:10  -3.80  -2.39  -640.401854    3      1      
iter:   4  17:16:27  -4.06  -3.33  -640.400214    3      1      
iter:   5  17:18:45  -4.29  -3.47  -640.395647    3      1      
iter:   6  17:21:03  -4.84  -3.90  -640.396572    3      1      
iter:   7  17:23:22  -5.10  -4.00  -640.395496    3      1      
iter:   8  17:25:42  -5.12  -4.01  -640.396080    3      1      
iter:   9  17:28:02  -5.44  -4.32  -640.395924    3      1      
iter:  10  17:30:20  -5.78  -4.51  -640.395935    2      1      
iter:  11  17:32:37  -6.09  -4.59  -640.395812    2      1      
iter:  12  17:34:56  -6.37  -4.67  -640.396078    2      1      
iter:  13  17:37:13  -6.73  -4.61  -640.395742    2      1      
iter:  14  17:39:31  -6.96  -4.65  -640.395980    2      1      
iter:  15  17:41:50  -7.31  -4.86  -640.395895    2      1      
iter:  16  17:44:08  -7.33  -5.00  -640.395884    2      1      
iter:  17  17:46:27  -7.62  -5.03  -640.395924    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243572, -45.498679, -0.161398) |e|*Ang

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

Kinetic:       +223.717319
Potential:     -431.064555
External:        +0.000000
XC:            -445.822281
Entropy (-ST):   -1.264989
Local:          +13.406088
--------------------------
Free energy:   -641.028418
Extrapolated:  -640.395924

Fermi level: -5.01246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.88336    0.04793
  0   322     -4.83288    0.03164
  0   323     -4.83017    0.03091
  0   324     -4.81412    0.02688

  1   321     -5.12478    0.33537
  1   322     -5.10764    0.32066
  1   323     -5.08022    0.29475
  1   324     -5.03725    0.24962



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77285
  1 Mo    0.00000   -0.01770   -3.06587
  2 Mo    0.00000   -0.00309    2.34802
  3 O     2.47383    0.00124   -0.42421
  4 O    -2.47383    0.00124   -0.42421
  5 O     0.00000   -0.01444    2.34548
  6 O     0.00000    0.00136   -3.01695
  7 Mo    0.00000   -0.16821   -0.17724
  8 Mo   -0.00000    0.05263   -0.21012
  9 O     2.62588    0.02442   -0.24303
 10 O    -2.62588    0.02442   -0.24303
 11 O     0.00000   -0.02254    2.22450
 12 O    -0.00000    0.04043    0.07011
 13 Mo    0.00000   -0.07354   -0.02380
 14 Mo   -0.00000    0.00951   -0.00376
 15 O    -0.00012   -0.00060    0.00467
 16 O     0.00012   -0.00060    0.00467
 17 O     0.00000   -0.24779    0.31148
 18 O     0.00000   -0.00709   -0.03153
 19 Mo    0.00000   -0.05162    0.02465
 20 Mo   -0.00000    0.15947   -1.16016
 21 O    -0.04623    0.13510    0.23046
 22 O     0.04623    0.13510    0.23046
 23 O    -0.00000    0.02977   -0.02477
 24 O     0.00000   -0.00050    0.76940
 25 Mo    0.00000   -0.01375   -3.09974
 26 Mo    0.00000   -0.00284    2.36029
 27 O     2.47720   -0.00047   -0.42548
 28 O    -2.47720   -0.00047   -0.42548
 29 O    -0.00000    0.01041    2.33081
 30 O     0.00000   -0.01598   -2.99727
 31 Mo   -0.00000    0.26061   -0.09304
 32 Mo    0.00000   -0.00546   -0.01288
 33 O     2.61273   -0.03072   -0.26348
 34 O    -2.61273   -0.03072   -0.26348
 35 O    -0.00000    0.03492    2.22106
 36 O     0.00000   -0.01934    0.07747
 37 Mo    0.00000   -0.07656   -0.07161
 38 Mo    0.00000   -0.00260   -0.03528
 39 O    -0.00936   -0.00349    0.00547
 40 O     0.00936   -0.00349    0.00547
 41 O    -0.00000    0.11843    0.39103
 42 O     0.00000   -0.03178    0.04260
 43 Mo   -0.00000    0.05098    0.04226
 44 Mo   -0.00000    2.01770    0.55389
 45 O    -0.19510   -0.05670    0.00786
 46 O     0.19510   -0.05670    0.00786
 47 O     0.00000   -0.10253    0.06647
 48 O     0.00000   -0.00285    0.76367
 49 Mo   -0.00000    0.01533   -3.09076
 50 Mo   -0.00000    0.00420    2.34362
 51 O     2.47219    0.00035   -0.42725
 52 O    -2.47219    0.00035   -0.42725
 53 O    -0.00000    0.02212    2.33869
 54 O    -0.00000    0.00503   -2.99780
 55 Mo    0.00000   -0.03284    0.12099
 56 Mo    0.00000   -0.02704   -0.05765
 57 O     2.60587    0.02937   -0.27237
 58 O    -2.60587    0.02937   -0.27237
 59 O     0.00000   -0.06473    2.44351
 60 O     0.00000   -0.01696    0.03580
 61 Mo   -0.00000    0.05746    0.03279
 62 Mo    0.00000   -0.00826    0.02135
 63 O    -0.00347   -0.00496    0.00157
 64 O     0.00347   -0.00496    0.00157
 65 O    -0.00000    0.19884   -0.11249
 66 O    -0.00000    0.02939   -0.03286
 67 Mo   -0.00000    0.14887    0.04008
 68 Mo    0.00000   -0.35693    0.16286
 69 O     0.48201    0.27489   -0.64845
 70 O    -0.48201    0.27489   -0.64845
 71 O     0.00000   -0.08854   -0.10007
 72 O     0.00000   -0.27179    0.63604
 73 N    -0.00000    0.50204    0.94895
 74 O    -0.00000    0.29933   -0.97299
 75 N     0.00000   -3.04210   -0.07245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.633087   27.130029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.484990   25.953589    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.805140   24.583590    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.677760   24.831555    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:01:02  -2.65   +inf  -640.397496    3      1      
iter:   2  18:03:25  -3.49  -3.23  -640.401756    3      1      
iter:   3  18:05:49  -3.92  -3.13  -640.391989    3      1      
iter:   4  18:08:12  -3.78  -3.18  -640.451792    2      1      
iter:   5  18:10:36  -3.91  -2.77  -640.389270    3      1      
iter:   6  18:13:00  -4.81  -3.70  -640.390401    2      1      
iter:   7  18:15:23  -4.87  -3.97  -640.389151    3      1      
iter:   8  18:17:46  -4.88  -3.96  -640.389715    3      1      
iter:   9  18:20:09  -5.22  -4.16  -640.389631    2      1      
iter:  10  18:22:32  -5.67  -4.27  -640.389421    2      1      
iter:  11  18:24:56  -6.07  -4.30  -640.389957    2      1      
iter:  12  18:27:19  -6.28  -4.33  -640.389428    2      1      
iter:  13  18:29:43  -6.31  -4.38  -640.389641    2      1      
iter:  14  18:32:07  -6.55  -4.64  -640.389552    2      1      
iter:  15  18:34:30  -6.85  -4.62  -640.389565    2      1      
iter:  16  18:36:54  -7.11  -4.66  -640.389662    2      1      
iter:  17  18:39:17  -7.36  -4.95  -640.389487    2      1      
iter:  18  18:41:41  -7.32  -4.65  -640.389770    2      1      
iter:  19  18:44:04  -7.37  -4.78  -640.389713    2      1      
iter:  20  18:46:04  -7.39  -4.92  -640.389703    2      1      
iter:  21  18:48:04  -7.71  -5.04  -640.389705    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243606, -45.495071, -0.166096) |e|*Ang

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

Kinetic:       +223.851325
Potential:     -431.171088
External:        +0.000000
XC:            -445.838618
Entropy (-ST):   -1.264463
Local:          +13.400908
--------------------------
Free energy:   -641.021936
Extrapolated:  -640.389705

Fermi level: -5.01726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.88815    0.04793
  0   322     -4.83762    0.03162
  0   323     -4.83480    0.03086
  0   324     -4.81844    0.02677

  1   321     -5.12958    0.33537
  1   322     -5.11241    0.32064
  1   323     -5.08513    0.29487
  1   324     -5.04197    0.24955



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77279
  1 Mo    0.00000   -0.01773   -3.06682
  2 Mo    0.00000   -0.00309    2.34707
  3 O     2.47368    0.00123   -0.42442
  4 O    -2.47368    0.00123   -0.42442
  5 O     0.00000   -0.01445    2.34563
  6 O     0.00000    0.00138   -3.01678
  7 Mo    0.00000   -0.16827   -0.17717
  8 Mo   -0.00000    0.05270   -0.20997
  9 O     2.62578    0.02438   -0.24300
 10 O    -2.62578    0.02438   -0.24300
 11 O     0.00000   -0.02252    2.22434
 12 O    -0.00000    0.04039    0.06951
 13 Mo    0.00000   -0.07458   -0.02372
 14 Mo   -0.00000    0.00934   -0.00436
 15 O    -0.00004   -0.00058    0.00436
 16 O     0.00004   -0.00058    0.00436
 17 O     0.00000   -0.24560    0.31369
 18 O     0.00000   -0.00701   -0.03257
 19 Mo    0.00000   -0.05062    0.02893
 20 Mo   -0.00000    0.15959   -1.15945
 21 O    -0.04690    0.13482    0.23222
 22 O     0.04690    0.13482    0.23222
 23 O    -0.00000    0.02944   -0.02521
 24 O     0.00000   -0.00052    0.76930
 25 Mo    0.00000   -0.01370   -3.10070
 26 Mo    0.00000   -0.00283    2.35936
 27 O     2.47707   -0.00046   -0.42571
 28 O    -2.47707   -0.00046   -0.42571
 29 O    -0.00000    0.01039    2.33094
 30 O     0.00000   -0.01601   -2.99710
 31 Mo   -0.00000    0.26065   -0.09301
 32 Mo    0.00000   -0.00552   -0.01279
 33 O     2.61275   -0.03070   -0.26346
 34 O    -2.61275   -0.03070   -0.26346
 35 O    -0.00000    0.03496    2.22084
 36 O     0.00000   -0.01961    0.07713
 37 Mo    0.00000   -0.07558   -0.07225
 38 Mo    0.00000   -0.00244   -0.03563
 39 O    -0.00938   -0.00356    0.00540
 40 O     0.00938   -0.00356    0.00540
 41 O    -0.00000    0.11816    0.38847
 42 O     0.00000   -0.03140    0.04193
 43 Mo   -0.00000    0.04992    0.04548
 44 Mo   -0.00000    1.98107    0.48030
 45 O    -0.20112   -0.06026    0.01812
 46 O     0.20112   -0.06026    0.01812
 47 O     0.00000   -0.10317    0.06844
 48 O     0.00000   -0.00284    0.76358
 49 Mo   -0.00000    0.01532   -3.09169
 50 Mo   -0.00000    0.00420    2.34264
 51 O     2.47205    0.00035   -0.42747
 52 O    -2.47205    0.00035   -0.42747
 53 O    -0.00000    0.02211    2.33885
 54 O    -0.00000    0.00505   -2.99759
 55 Mo    0.00000   -0.03282    0.12107
 56 Mo    0.00000   -0.02696   -0.05787
 57 O     2.60576    0.02938   -0.27233
 58 O    -2.60576    0.02938   -0.27233
 59 O     0.00000   -0.06477    2.44361
 60 O     0.00000   -0.01663    0.03586
 61 Mo   -0.00000    0.05739    0.03238
 62 Mo    0.00000   -0.00834    0.02063
 63 O    -0.00352   -0.00487    0.00133
 64 O     0.00352   -0.00487    0.00133
 65 O    -0.00000    0.19773   -0.11307
 66 O    -0.00000    0.02914   -0.03311
 67 Mo   -0.00000    0.14990    0.04088
 68 Mo    0.00000   -0.35510    0.16342
 69 O     0.48378    0.27707   -0.64878
 70 O    -0.48378    0.27707   -0.64878
 71 O     0.00000   -0.08866   -0.09841
 72 O     0.00000   -0.29072    0.60094
 73 N    -0.00000    0.47965    1.04185
 74 O    -0.00000    0.36518   -0.91884
 75 N     0.00000   -3.08468   -0.07014

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.659215   27.139137    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.500208   25.963816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.804983   24.582231    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.683159   24.839218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:57:00  -2.53   +inf  -640.396626    4      1      
iter:   2  18:59:25  -3.35  -3.20  -640.403695    3      1      
iter:   3  19:01:49  -3.82  -3.07  -640.391247    3      1      
iter:   4  19:04:13  -3.85  -3.24  -640.436825    3      1      
iter:   5  19:06:37  -3.92  -2.83  -640.388996    3      1      
iter:   6  19:09:02  -4.63  -3.60  -640.390315    2      1      
iter:   7  19:11:27  -4.79  -3.95  -640.388997    3      1      
iter:   8  19:13:51  -4.76  -3.91  -640.389588    3      1      
iter:   9  19:16:15  -5.17  -4.04  -640.389715    2      1      
iter:  10  19:18:39  -5.52  -4.20  -640.389475    2      1      
iter:  11  19:21:03  -5.73  -4.41  -640.389811    2      1      
iter:  12  19:23:28  -6.05  -4.42  -640.389149    2      1      
iter:  13  19:25:52  -6.35  -4.22  -640.389507    2      1      
iter:  14  19:28:17  -6.58  -4.62  -640.389480    2      1      
iter:  15  19:30:40  -6.79  -4.66  -640.389401    2      1      
iter:  16  19:33:04  -6.90  -4.53  -640.389547    2      1      
iter:  17  19:35:29  -7.35  -5.00  -640.389538    2      1      
iter:  18  19:37:52  -7.25  -5.04  -640.389797    2      1      
iter:  19  19:40:16  -7.53  -4.63  -640.389580    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243564, -45.492404, -0.168148) |e|*Ang

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

Kinetic:       +223.831508
Potential:     -431.163310
External:        +0.000000
XC:            -445.824231
Entropy (-ST):   -1.264183
Local:          +13.398545
--------------------------
Free energy:   -641.021671
Extrapolated:  -640.389580

Fermi level: -5.01900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89004    0.04798
  0   322     -4.83926    0.03159
  0   323     -4.83644    0.03084
  0   324     -4.82036    0.02681

  1   321     -5.13125    0.33531
  1   322     -5.11420    0.32067
  1   323     -5.08685    0.29485
  1   324     -5.04349    0.24930



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77277
  1 Mo    0.00000   -0.01773   -3.06666
  2 Mo    0.00000   -0.00311    2.34776
  3 O     2.47398    0.00123   -0.42431
  4 O    -2.47398    0.00123   -0.42431
  5 O     0.00000   -0.01444    2.34599
  6 O     0.00000    0.00138   -3.01624
  7 Mo    0.00000   -0.16830   -0.17707
  8 Mo   -0.00000    0.05274   -0.20966
  9 O     2.62575    0.02436   -0.24286
 10 O    -2.62575    0.02436   -0.24286
 11 O     0.00000   -0.02252    2.22423
 12 O    -0.00000    0.04048    0.06934
 13 Mo    0.00000   -0.07536   -0.02331
 14 Mo   -0.00000    0.00919   -0.00404
 15 O    -0.00008   -0.00057    0.00433
 16 O     0.00008   -0.00057    0.00433
 17 O     0.00000   -0.24416    0.31821
 18 O     0.00000   -0.00699   -0.03263
 19 Mo    0.00000   -0.04942    0.02923
 20 Mo   -0.00000    0.15892   -1.16388
 21 O    -0.04708    0.13402    0.23060
 22 O     0.04708    0.13402    0.23060
 23 O    -0.00000    0.02861   -0.02908
 24 O     0.00000   -0.00052    0.76928
 25 Mo    0.00000   -0.01369   -3.10057
 26 Mo    0.00000   -0.00282    2.36003
 27 O     2.47739   -0.00046   -0.42561
 28 O    -2.47739   -0.00046   -0.42561
 29 O    -0.00000    0.01037    2.33122
 30 O     0.00000   -0.01605   -2.99653
 31 Mo   -0.00000    0.26063   -0.09281
 32 Mo    0.00000   -0.00556   -0.01255
 33 O     2.61282   -0.03071   -0.26331
 34 O    -2.61282   -0.03071   -0.26331
 35 O    -0.00000    0.03497    2.22083
 36 O     0.00000   -0.01981    0.07721
 37 Mo    0.00000   -0.07488   -0.07261
 38 Mo    0.00000   -0.00246   -0.03503
 39 O    -0.00948   -0.00358    0.00540
 40 O     0.00948   -0.00358    0.00540
 41 O    -0.00000    0.11772    0.38706
 42 O     0.00000   -0.03137    0.04118
 43 Mo   -0.00000    0.04881    0.04468
 44 Mo   -0.00000    1.96647    0.44242
 45 O    -0.20524   -0.06227    0.02398
 46 O     0.20524   -0.06227    0.02398
 47 O     0.00000   -0.10273    0.06761
 48 O     0.00000   -0.00285    0.76356
 49 Mo   -0.00000    0.01533   -3.09154
 50 Mo   -0.00000    0.00421    2.34329
 51 O     2.47235    0.00035   -0.42736
 52 O    -2.47235    0.00035   -0.42736
 53 O    -0.00000    0.02211    2.33920
 54 O    -0.00000    0.00508   -2.99696
 55 Mo    0.00000   -0.03278    0.12121
 56 Mo    0.00000   -0.02690   -0.05789
 57 O     2.60579    0.02941   -0.27218
 58 O    -2.60579    0.02941   -0.27218
 59 O     0.00000   -0.06478    2.44367
 60 O     0.00000   -0.01654    0.03624
 61 Mo   -0.00000    0.05737    0.03263
 62 Mo    0.00000   -0.00823    0.02068
 63 O    -0.00350   -0.00480    0.00118
 64 O     0.00350   -0.00480    0.00118
 65 O    -0.00000    0.19741   -0.11307
 66 O    -0.00000    0.02930   -0.03294
 67 Mo   -0.00000    0.15131    0.04003
 68 Mo    0.00000   -0.35550    0.16133
 69 O     0.48657    0.27821   -0.65001
 70 O    -0.48657    0.27821   -0.65001
 71 O     0.00000   -0.08948   -0.10015
 72 O     0.00000   -0.27853    0.57005
 73 N    -0.00000    0.50681    0.97391
 74 O    -0.00000    0.40155   -0.89180
 75 N     0.00000   -3.06641    0.04664

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.685132   27.148125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.515504   25.974247    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.805021   24.580853    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.688220   24.847392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:55:18  -2.54   +inf  -640.401020    3      1      
iter:   2  19:57:40  -3.34  -3.28  -640.420379    3      1      
iter:   3  20:00:01  -3.76  -2.78  -640.407350    3      1      
iter:   4  20:02:20  -3.99  -3.13  -640.395335    3      1      
iter:   5  20:04:38  -4.01  -3.37  -640.391336    3      1      
iter:   6  20:06:55  -4.68  -3.79  -640.392363    2      1      
iter:   7  20:09:13  -4.74  -3.92  -640.390818    3      1      
iter:   8  20:11:32  -4.72  -3.92  -640.391771    3      1      
iter:   9  20:13:52  -5.13  -4.14  -640.391243    3      1      
iter:  10  20:16:12  -5.54  -4.32  -640.391455    2      1      
iter:  11  20:18:30  -5.95  -4.53  -640.391379    2      1      
iter:  12  20:20:48  -6.09  -4.57  -640.391248    2      1      
iter:  13  20:23:06  -6.50  -4.46  -640.391685    2      1      
iter:  14  20:25:24  -6.70  -4.44  -640.391261    2      1      
iter:  15  20:27:43  -6.88  -4.60  -640.391470    2      1      
iter:  16  20:30:02  -7.13  -4.84  -640.391362    2      1      
iter:  17  20:32:20  -7.46  -4.84  -640.391468    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243530, -45.490449, -0.169135) |e|*Ang

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

Kinetic:       +223.848746
Potential:     -431.183361
External:        +0.000000
XC:            -445.820267
Entropy (-ST):   -1.263777
Local:          +13.395301
--------------------------
Free energy:   -641.023357
Extrapolated:  -640.391468

Fermi level: -5.01979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89068    0.04792
  0   322     -4.83997    0.03157
  0   323     -4.83713    0.03081
  0   324     -4.82127    0.02684

  1   321     -5.13208    0.33535
  1   322     -5.11497    0.32065
  1   323     -5.08776    0.29497
  1   324     -5.04408    0.24908



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.77336
  1 Mo    0.00000   -0.01774   -3.06595
  2 Mo    0.00000   -0.00310    2.34833
  3 O     2.47378    0.00124   -0.42411
  4 O    -2.47378    0.00124   -0.42411
  5 O     0.00000   -0.01443    2.34544
  6 O     0.00000    0.00139   -3.01715
  7 Mo    0.00000   -0.16830   -0.17763
  8 Mo   -0.00000    0.05279   -0.21010
  9 O     2.62582    0.02433   -0.24319
 10 O    -2.62582    0.02433   -0.24319
 11 O     0.00000   -0.02248    2.22402
 12 O    -0.00000    0.04056    0.06888
 13 Mo    0.00000   -0.07608   -0.02216
 14 Mo   -0.00000    0.00906   -0.00305
 15 O     0.00007   -0.00058    0.00464
 16 O    -0.00007   -0.00058    0.00464
 17 O     0.00000   -0.24257    0.32363
 18 O     0.00000   -0.00681   -0.03238
 19 Mo    0.00000   -0.04848    0.02947
 20 Mo   -0.00000    0.15829   -1.16746
 21 O    -0.04754    0.13336    0.22866
 22 O     0.04754    0.13336    0.22866
 23 O    -0.00000    0.02788   -0.03185
 24 O     0.00000   -0.00053    0.76987
 25 Mo    0.00000   -0.01369   -3.09988
 26 Mo    0.00000   -0.00283    2.36059
 27 O     2.47719   -0.00045   -0.42541
 28 O    -2.47719   -0.00045   -0.42541
 29 O    -0.00000    0.01035    2.33069
 30 O     0.00000   -0.01603   -2.99745
 31 Mo   -0.00000    0.26062   -0.09334
 32 Mo    0.00000   -0.00558   -0.01306
 33 O     2.61298   -0.03069   -0.26365
 34 O    -2.61298   -0.03069   -0.26365
 35 O    -0.00000    0.03498    2.22071
 36 O     0.00000   -0.01999    0.07698
 37 Mo    0.00000   -0.07439   -0.07214
 38 Mo    0.00000   -0.00244   -0.03383
 39 O    -0.00937   -0.00357    0.00586
 40 O     0.00937   -0.00357    0.00586
 41 O    -0.00000    0.11711    0.38651
 42 O     0.00000   -0.03132    0.04073
 43 Mo   -0.00000    0.04831    0.04366
 44 Mo   -0.00000    1.95219    0.40594
 45 O    -0.21022   -0.06403    0.03028
 46 O     0.21022   -0.06403    0.03028
 47 O     0.00000   -0.10247    0.06664
 48 O     0.00000   -0.00285    0.76413
 49 Mo   -0.00000    0.01534   -3.09082
 50 Mo   -0.00000    0.00420    2.34384
 51 O     2.47214    0.00033   -0.42716
 52 O    -2.47214    0.00033   -0.42716
 53 O    -0.00000    0.02209    2.33868
 54 O    -0.00000    0.00506   -2.99782
 55 Mo    0.00000   -0.03276    0.12068
 56 Mo    0.00000   -0.02686   -0.05862
 57 O     2.60586    0.02942   -0.27249
 58 O    -2.60586    0.02942   -0.27249
 59 O     0.00000   -0.06481    2.44367
 60 O     0.00000   -0.01643    0.03632
 61 Mo   -0.00000    0.05752    0.03354
 62 Mo    0.00000   -0.00823    0.02128
 63 O    -0.00340   -0.00477    0.00146
 64 O     0.00340   -0.00477    0.00146
 65 O    -0.00000    0.19721   -0.11217
 66 O    -0.00000    0.02947   -0.03270
 67 Mo   -0.00000    0.15234    0.03870
 68 Mo    0.00000   -0.35605    0.15898
 69 O     0.48937    0.27934   -0.65237
 70 O    -0.48937    0.27934   -0.65237
 71 O     0.00000   -0.09002   -0.10142
 72 O     0.00000   -0.28438    0.57834
 73 N    -0.00000    0.45936    0.84738
 74 O    -0.00000    0.43487   -0.87101
 75 N     0.00000   -3.09034    0.11986

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.720195   27.156965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.531758   25.985231    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.806437   24.580299    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.690516   24.855551    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:51:13  -2.35   +inf  -640.416538    4      1      
iter:   2  20:53:34  -3.10  -3.07  -640.486010    3      1      
iter:   3  20:55:57  -3.49  -2.58  -640.429296    3      1      
iter:   4  20:58:18  -3.81  -2.94  -640.401904    3      1      
iter:   5  21:00:40  -3.84  -3.48  -640.397911    3      1      
iter:   6  21:03:01  -4.29  -3.68  -640.399296    3      1      
iter:   7  21:05:20  -4.65  -3.84  -640.397583    3      1      
iter:   8  21:07:39  -4.58  -3.81  -640.398229    3      1      
iter:   9  21:09:57  -4.97  -4.22  -640.398489    2      1      
iter:  10  21:12:15  -5.41  -4.12  -640.397547    3      1      
iter:  11  21:14:32  -5.42  -3.81  -640.398180    2      1      
iter:  12  21:16:51  -5.77  -4.41  -640.397822    2      1      
iter:  13  21:19:11  -6.00  -4.27  -640.398517    2      1      
iter:  14  21:21:31  -6.41  -4.32  -640.397974    2      1      
iter:  15  21:23:51  -6.69  -4.47  -640.398320    2      1      
iter:  16  21:26:09  -6.92  -4.76  -640.397992    2      1      
iter:  17  21:28:26  -6.96  -4.52  -640.398264    2      1      
iter:  18  21:30:44  -7.42  -4.89  -640.398231    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243533, -45.487817, -0.174705) |e|*Ang

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

Kinetic:       +223.583951
Potential:     -430.982795
External:        +0.000000
XC:            -445.762893
Entropy (-ST):   -1.263452
Local:          +13.395232
--------------------------
Free energy:   -641.029957
Extrapolated:  -640.398231

Fermi level: -5.02521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89607    0.04792
  0   322     -4.84527    0.03154
  0   323     -4.84245    0.03078
  0   324     -4.82762    0.02706

  1   321     -5.13746    0.33531
  1   322     -5.12036    0.32063
  1   323     -5.09322    0.29500
  1   324     -5.04928    0.24884



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77349
  1 Mo    0.00000   -0.01773   -3.06641
  2 Mo    0.00000   -0.00311    2.34825
  3 O     2.47376    0.00123   -0.42411
  4 O    -2.47376    0.00123   -0.42411
  5 O     0.00000   -0.01441    2.34568
  6 O     0.00000    0.00141   -3.01689
  7 Mo    0.00000   -0.16831   -0.17762
  8 Mo   -0.00000    0.05282   -0.20992
  9 O     2.62580    0.02431   -0.24317
 10 O    -2.62580    0.02431   -0.24317
 11 O     0.00000   -0.02248    2.22371
 12 O    -0.00000    0.04062    0.06846
 13 Mo    0.00000   -0.07650   -0.02262
 14 Mo   -0.00000    0.00893   -0.00333
 15 O     0.00018   -0.00069    0.00431
 16 O    -0.00018   -0.00069    0.00431
 17 O     0.00000   -0.24110    0.32677
 18 O     0.00000   -0.00627   -0.03307
 19 Mo    0.00000   -0.04699    0.03234
 20 Mo   -0.00000    0.15965   -1.16324
 21 O    -0.04867    0.13268    0.22723
 22 O     0.04867    0.13268    0.22723
 23 O    -0.00000    0.02729   -0.03579
 24 O     0.00000   -0.00052    0.77002
 25 Mo    0.00000   -0.01374   -3.10034
 26 Mo    0.00000   -0.00283    2.36049
 27 O     2.47720   -0.00046   -0.42541
 28 O    -2.47720   -0.00046   -0.42541
 29 O    -0.00000    0.01035    2.33094
 30 O     0.00000   -0.01611   -2.99723
 31 Mo   -0.00000    0.26060   -0.09329
 32 Mo    0.00000   -0.00559   -0.01296
 33 O     2.61302   -0.03068   -0.26365
 34 O    -2.61302   -0.03068   -0.26365
 35 O    -0.00000    0.03497    2.22066
 36 O     0.00000   -0.02016    0.07662
 37 Mo    0.00000   -0.07450   -0.07286
 38 Mo    0.00000   -0.00230   -0.03355
 39 O    -0.00931   -0.00351    0.00575
 40 O     0.00931   -0.00351    0.00575
 41 O    -0.00000    0.11648    0.38655
 42 O     0.00000   -0.03111    0.03950
 43 Mo   -0.00000    0.04750    0.04545
 44 Mo   -0.00000    1.95199    0.41718
 45 O    -0.21553   -0.06437    0.03693
 46 O     0.21553   -0.06437    0.03693
 47 O     0.00000   -0.10184    0.06530
 48 O     0.00000   -0.00286    0.76427
 49 Mo   -0.00000    0.01539   -3.09131
 50 Mo   -0.00000    0.00422    2.34369
 51 O     2.47214    0.00035   -0.42716
 52 O    -2.47214    0.00035   -0.42716
 53 O    -0.00000    0.02206    2.33892
 54 O    -0.00000    0.00512   -2.99756
 55 Mo    0.00000   -0.03274    0.12077
 56 Mo    0.00000   -0.02683   -0.05873
 57 O     2.60584    0.02943   -0.27249
 58 O    -2.60584    0.02943   -0.27249
 59 O     0.00000   -0.06479    2.44388
 60 O     0.00000   -0.01633    0.03628
 61 Mo   -0.00000    0.05791    0.03390
 62 Mo    0.00000   -0.00834    0.02049
 63 O    -0.00353   -0.00466    0.00123
 64 O     0.00353   -0.00466    0.00123
 65 O    -0.00000    0.19685   -0.11257
 66 O    -0.00000    0.02931   -0.03304
 67 Mo   -0.00000    0.15262    0.04085
 68 Mo    0.00000   -0.35727    0.16076
 69 O     0.49294    0.28023   -0.65529
 70 O    -0.49294    0.28023   -0.65529
 71 O     0.00000   -0.09080   -0.10302
 72 O     0.00000   -0.32101    0.55648
 73 N    -0.00000    0.51483    0.78130
 74 O    -0.00000    0.41921   -0.88447
 75 N     0.00000   -3.12129    0.25350

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.756268   27.164994    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.552795   25.996427    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.812026   24.580304    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.691583   24.864505    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:10  -2.27   +inf  -640.418779    3      1      
iter:   2  21:49:32  -3.08  -3.21  -640.422617    3      1      
iter:   3  21:51:53  -3.52  -3.12  -640.432732    3      1      
iter:   4  21:54:14  -3.86  -3.05  -640.415248    3      1      
iter:   5  21:56:33  -3.80  -3.11  -640.412627    3      1      
iter:   6  21:58:51  -4.24  -3.70  -640.413819    2      1      
iter:   7  22:01:08  -4.55  -3.85  -640.412223    2      1      
iter:   8  22:03:26  -4.54  -3.85  -640.412657    3      1      
iter:   9  22:05:45  -4.83  -3.89  -640.414394    3      1      
iter:  10  22:08:05  -5.21  -3.77  -640.412634    3      1      
iter:  11  22:10:24  -5.61  -4.24  -640.412754    2      1      
iter:  12  22:12:42  -5.83  -4.44  -640.412935    2      1      
iter:  13  22:14:59  -6.08  -4.56  -640.412513    2      1      
iter:  14  22:17:17  -6.31  -4.31  -640.412967    2      1      
iter:  15  22:19:36  -6.44  -4.45  -640.412942    2      1      
iter:  16  22:21:55  -6.84  -4.58  -640.412760    2      1      
iter:  17  22:24:13  -7.13  -4.78  -640.412918    2      1      
iter:  18  22:26:31  -7.05  -4.81  -640.412919    2      1      
iter:  19  22:28:49  -7.41  -4.83  -640.412925    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243563, -45.490319, -0.172385) |e|*Ang

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

Kinetic:       +223.302468
Potential:     -430.757570
External:        +0.000000
XC:            -445.722369
Entropy (-ST):   -1.263135
Local:          +13.396115
--------------------------
Free energy:   -641.044492
Extrapolated:  -640.412925

Fermi level: -5.02327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89400    0.04787
  0   322     -4.84331    0.03153
  0   323     -4.84057    0.03080
  0   324     -4.82628    0.02720

  1   321     -5.13552    0.33531
  1   322     -5.11834    0.32056
  1   323     -5.09144    0.29516
  1   324     -5.04738    0.24889



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77331
  1 Mo    0.00000   -0.01769   -3.06706
  2 Mo    0.00000   -0.00311    2.34725
  3 O     2.47322    0.00124   -0.42438
  4 O    -2.47322    0.00124   -0.42438
  5 O     0.00000   -0.01438    2.34559
  6 O     0.00000    0.00141   -3.01714
  7 Mo    0.00000   -0.16838   -0.17772
  8 Mo   -0.00000    0.05287   -0.21011
  9 O     2.62572    0.02428   -0.24300
 10 O    -2.62572    0.02428   -0.24300
 11 O     0.00000   -0.02242    2.22396
 12 O    -0.00000    0.04099    0.06880
 13 Mo    0.00000   -0.07642   -0.02258
 14 Mo   -0.00000    0.00877   -0.00328
 15 O     0.00016   -0.00067    0.00440
 16 O    -0.00016   -0.00067    0.00440
 17 O     0.00000   -0.23975    0.32965
 18 O     0.00000   -0.00610   -0.03314
 19 Mo    0.00000   -0.04609    0.03611
 20 Mo   -0.00000    0.15691   -1.16059
 21 O    -0.04869    0.13205    0.22719
 22 O     0.04869    0.13205    0.22719
 23 O    -0.00000    0.02577   -0.03601
 24 O     0.00000   -0.00054    0.76986
 25 Mo    0.00000   -0.01380   -3.10098
 26 Mo    0.00000   -0.00284    2.35952
 27 O     2.47667   -0.00046   -0.42570
 28 O    -2.47667   -0.00046   -0.42570
 29 O    -0.00000    0.01034    2.33092
 30 O     0.00000   -0.01608   -2.99748
 31 Mo   -0.00000    0.26066   -0.09334
 32 Mo    0.00000   -0.00551   -0.01312
 33 O     2.61299   -0.03066   -0.26348
 34 O    -2.61299   -0.03066   -0.26348
 35 O    -0.00000    0.03499    2.22086
 36 O     0.00000   -0.02020    0.07733
 37 Mo    0.00000   -0.07595   -0.07418
 38 Mo    0.00000   -0.00230   -0.03339
 39 O    -0.00928   -0.00349    0.00602
 40 O     0.00928   -0.00349    0.00602
 41 O    -0.00000    0.11599    0.38998
 42 O     0.00000   -0.03130    0.03878
 43 Mo   -0.00000    0.04686    0.04636
 44 Mo   -0.00000    1.98391    0.49609
 45 O    -0.22270   -0.06492    0.04879
 46 O     0.22270   -0.06492    0.04879
 47 O     0.00000   -0.10219    0.06591
 48 O     0.00000   -0.00286    0.76411
 49 Mo   -0.00000    0.01541   -3.09196
 50 Mo   -0.00000    0.00423    2.34272
 51 O     2.47160    0.00035   -0.42743
 52 O    -2.47160    0.00035   -0.42743
 53 O    -0.00000    0.02203    2.33891
 54 O    -0.00000    0.00509   -2.99775
 55 Mo    0.00000   -0.03274    0.12065
 56 Mo    0.00000   -0.02691   -0.05911
 57 O     2.60585    0.02945   -0.27231
 58 O    -2.60585    0.02945   -0.27231
 59 O     0.00000   -0.06483    2.44427
 60 O     0.00000   -0.01656    0.03690
 61 Mo   -0.00000    0.05915    0.03466
 62 Mo    0.00000   -0.00831    0.02030
 63 O    -0.00337   -0.00464    0.00136
 64 O     0.00337   -0.00464    0.00136
 65 O    -0.00000    0.19749   -0.11403
 66 O    -0.00000    0.02976   -0.03235
 67 Mo   -0.00000    0.15435    0.04214
 68 Mo    0.00000   -0.36267    0.16833
 69 O     0.50100    0.28204   -0.66248
 70 O    -0.50100    0.28204   -0.66248
 71 O     0.00000   -0.09134   -0.10357
 72 O     0.00000   -0.19532    0.53489
 73 N    -0.00000    0.50249    0.66471
 74 O    -0.00000    0.35248   -0.95393
 75 N     0.00000   -3.10126    0.28514

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.796168   27.167823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.570309   26.003514    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.815075   24.582091    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.689419   24.869707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:41:12  -2.27   +inf  -640.427688    3      1      
iter:   2  22:43:34  -2.98  -3.03  -640.625739    3      1      
iter:   3  22:45:55  -3.42  -2.50  -640.428633    3      1      
iter:   4  22:48:16  -3.80  -3.17  -640.428562    3      1      
iter:   5  22:50:35  -3.86  -3.51  -640.424232    3      1      
iter:   6  22:52:53  -4.18  -3.64  -640.426362    3      1      
iter:   7  22:55:10  -4.48  -3.71  -640.424606    3      1      
iter:   8  22:57:29  -4.53  -3.90  -640.424812    3      1      
iter:   9  22:59:47  -4.94  -4.27  -640.425390    2      1      
iter:  10  23:02:07  -5.26  -4.13  -640.424160    2      1      
iter:  11  23:04:26  -5.69  -3.96  -640.424874    2      1      
iter:  12  23:06:44  -5.90  -4.52  -640.424895    2      1      
iter:  13  23:09:01  -6.22  -4.43  -640.424752    2      1      
iter:  14  23:11:19  -6.36  -4.47  -640.424796    2      1      
iter:  15  23:13:37  -6.58  -4.73  -640.424913    2      1      
iter:  16  23:15:56  -6.92  -4.87  -640.424438    2      1      
iter:  17  23:18:14  -6.96  -4.28  -640.424954    2      1      
iter:  18  23:20:32  -7.39  -4.89  -640.424963    2      1      
iter:  19  23:22:39  -7.70  -4.97  -640.424913    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243579, -45.490680, -0.176064) |e|*Ang

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

Kinetic:       +222.962517
Potential:     -430.492641
External:        +0.000000
XC:            -445.663106
Entropy (-ST):   -1.263167
Local:          +13.399902
--------------------------
Free energy:   -641.056497
Extrapolated:  -640.424913

Fermi level: -5.02645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89740    0.04795
  0   322     -4.84639    0.03151
  0   323     -4.84385    0.03083
  0   324     -4.83069    0.02750

  1   321     -5.13855    0.33519
  1   322     -5.12155    0.32059
  1   323     -5.09444    0.29498
  1   324     -5.05029    0.24859



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77346
  1 Mo    0.00000   -0.01765   -3.06641
  2 Mo    0.00000   -0.00311    2.34853
  3 O     2.47367    0.00125   -0.42409
  4 O    -2.47367    0.00125   -0.42409
  5 O     0.00000   -0.01436    2.34561
  6 O     0.00000    0.00142   -3.01690
  7 Mo    0.00000   -0.16835   -0.17776
  8 Mo   -0.00000    0.05289   -0.21001
  9 O     2.62567    0.02426   -0.24309
 10 O    -2.62567    0.02426   -0.24309
 11 O     0.00000   -0.02243    2.22336
 12 O    -0.00000    0.04117    0.06850
 13 Mo    0.00000   -0.07611   -0.02314
 14 Mo   -0.00000    0.00874   -0.00328
 15 O     0.00011   -0.00078    0.00414
 16 O    -0.00011   -0.00078    0.00414
 17 O     0.00000   -0.23962    0.33232
 18 O     0.00000   -0.00562   -0.03357
 19 Mo    0.00000   -0.04499    0.03857
 20 Mo   -0.00000    0.15798   -1.15393
 21 O    -0.04934    0.13136    0.22524
 22 O     0.04934    0.13136    0.22524
 23 O    -0.00000    0.02514   -0.03899
 24 O     0.00000   -0.00054    0.77005
 25 Mo    0.00000   -0.01388   -3.10031
 26 Mo    0.00000   -0.00285    2.36080
 27 O     2.47712   -0.00048   -0.42541
 28 O    -2.47712   -0.00048   -0.42541
 29 O    -0.00000    0.01034    2.33098
 30 O     0.00000   -0.01614   -2.99723
 31 Mo   -0.00000    0.26064   -0.09332
 32 Mo    0.00000   -0.00546   -0.01307
 33 O     2.61295   -0.03064   -0.26357
 34 O    -2.61295   -0.03064   -0.26357
 35 O    -0.00000    0.03496    2.22044
 36 O     0.00000   -0.02018    0.07724
 37 Mo    0.00000   -0.07692   -0.07501
 38 Mo    0.00000   -0.00238   -0.03257
 39 O    -0.00934   -0.00344    0.00572
 40 O     0.00934   -0.00344    0.00572
 41 O    -0.00000    0.11536    0.39170
 42 O     0.00000   -0.03129    0.03715
 43 Mo   -0.00000    0.04614    0.04691
 44 Mo   -0.00000    2.01962    0.59669
 45 O    -0.22676   -0.06314    0.05320
 46 O     0.22676   -0.06314    0.05320
 47 O     0.00000   -0.10116    0.06385
 48 O     0.00000   -0.00286    0.76427
 49 Mo   -0.00000    0.01546   -3.09133
 50 Mo   -0.00000    0.00423    2.34398
 51 O     2.47207    0.00035   -0.42713
 52 O    -2.47207    0.00035   -0.42713
 53 O    -0.00000    0.02202    2.33897
 54 O    -0.00000    0.00516   -2.99749
 55 Mo    0.00000   -0.03275    0.12062
 56 Mo    0.00000   -0.02697   -0.05916
 57 O     2.60583    0.02945   -0.27240
 58 O    -2.60583    0.02945   -0.27240
 59 O     0.00000   -0.06481    2.44404
 60 O     0.00000   -0.01677    0.03669
 61 Mo   -0.00000    0.05965    0.03528
 62 Mo    0.00000   -0.00823    0.02002
 63 O    -0.00353   -0.00452    0.00095
 64 O     0.00353   -0.00452    0.00095
 65 O    -0.00000    0.19786   -0.11422
 66 O    -0.00000    0.02981   -0.03258
 67 Mo   -0.00000    0.15459    0.04553
 68 Mo    0.00000   -0.36493    0.17256
 69 O     0.50353    0.28087   -0.66569
 70 O    -0.50353    0.28087   -0.66569
 71 O     0.00000   -0.09216   -0.10572
 72 O     0.00000   -0.23267    0.56864
 73 N    -0.00000    0.56774    0.68670
 74 O    -0.00000    0.28343   -1.04976
 75 N     0.00000   -3.08216    0.21660

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.834310   27.172009    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.594979   26.011823    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.823505   24.583351    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.688385   24.875509    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:38:26  -2.23   +inf  -640.447040    3      1      
iter:   2  23:40:50  -3.03  -3.28  -640.464162    3      1      
iter:   3  23:43:13  -3.48  -2.81  -640.456099    3      1      
iter:   4  23:45:37  -3.84  -3.12  -640.443601    3      1      
iter:   5  23:48:01  -3.91  -3.50  -640.440939    3      1      
iter:   6  23:50:25  -4.15  -3.62  -640.442009    3      1      
iter:   7  23:52:49  -4.49  -3.86  -640.440643    2      1      
iter:   8  23:55:12  -4.52  -3.86  -640.441427    2      1      
iter:   9  23:57:36  -4.83  -4.15  -640.441285    2      1      
iter:  10  23:59:59  -5.26  -4.20  -640.440696    3      1      
iter:  11  00:02:23  -5.51  -3.94  -640.441342    2      1      
iter:  12  00:04:47  -5.83  -4.45  -640.440967    2      1      
iter:  13  00:07:10  -6.16  -4.36  -640.441271    2      1      
iter:  14  00:09:34  -6.40  -4.47  -640.441106    2      1      
iter:  15  00:11:57  -6.52  -4.61  -640.441161    2      1      
iter:  16  00:14:21  -6.62  -4.68  -640.441640    2      1      
iter:  17  00:16:45  -7.01  -4.28  -640.441145    2      1      
iter:  18  00:19:09  -7.45  -4.84  -640.441294    1      1      

Converged after 18 iterations.

Dipole moment: (-59.243602, -45.495057, -0.169515) |e|*Ang

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

Kinetic:       +222.487821
Potential:     -430.111909
External:        +0.000000
XC:            -445.587787
Entropy (-ST):   -1.263161
Local:          +13.402161
--------------------------
Free energy:   -641.072875
Extrapolated:  -640.441294

Fermi level: -5.02032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89106    0.04787
  0   322     -4.84031    0.03152
  0   323     -4.83798    0.03089
  0   324     -4.82487    0.02757

  1   321     -5.13250    0.33525
  1   322     -5.11539    0.32056
  1   323     -5.08848    0.29515
  1   324     -5.04428    0.24871



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77325
  1 Mo    0.00000   -0.01758   -3.06639
  2 Mo    0.00000   -0.00309    2.34783
  3 O     2.47338    0.00124   -0.42425
  4 O    -2.47338    0.00124   -0.42425
  5 O     0.00000   -0.01433    2.34543
  6 O     0.00000    0.00145   -3.01717
  7 Mo    0.00000   -0.16839   -0.17794
  8 Mo   -0.00000    0.05291   -0.21085
  9 O     2.62573    0.02424   -0.24316
 10 O    -2.62573    0.02424   -0.24316
 11 O     0.00000   -0.02238    2.22367
 12 O    -0.00000    0.04161    0.06929
 13 Mo    0.00000   -0.07535   -0.02248
 14 Mo   -0.00000    0.00865   -0.00234
 15 O     0.00019   -0.00085    0.00453
 16 O    -0.00019   -0.00085    0.00453
 17 O     0.00000   -0.23872    0.33597
 18 O     0.00000   -0.00516   -0.03338
 19 Mo    0.00000   -0.04465    0.04026
 20 Mo   -0.00000    0.15346   -1.15443
 21 O    -0.04978    0.13080    0.22337
 22 O     0.04978    0.13080    0.22337
 23 O    -0.00000    0.02394   -0.03986
 24 O     0.00000   -0.00053    0.76991
 25 Mo    0.00000   -0.01396   -3.10026
 26 Mo    0.00000   -0.00284    2.36013
 27 O     2.47684   -0.00046   -0.42558
 28 O    -2.47684   -0.00046   -0.42558
 29 O    -0.00000    0.01035    2.33086
 30 O     0.00000   -0.01611   -2.99754
 31 Mo   -0.00000    0.26069   -0.09347
 32 Mo    0.00000   -0.00532   -0.01392
 33 O     2.61301   -0.03062   -0.26367
 34 O    -2.61301   -0.03062   -0.26367
 35 O    -0.00000    0.03495    2.22076
 36 O     0.00000   -0.02010    0.07808
 37 Mo    0.00000   -0.07942   -0.07570
 38 Mo    0.00000   -0.00229   -0.03158
 39 O    -0.00910   -0.00336    0.00643
 40 O     0.00910   -0.00336    0.00643
 41 O    -0.00000    0.11483    0.39871
 42 O     0.00000   -0.03173    0.03657
 43 Mo   -0.00000    0.04726    0.04524
 44 Mo   -0.00000    2.08179    0.73733
 45 O    -0.23327   -0.06128    0.06080
 46 O     0.23327   -0.06128    0.06080
 47 O     0.00000   -0.10104    0.06295
 48 O     0.00000   -0.00289    0.76414
 49 Mo   -0.00000    0.01548   -3.09136
 50 Mo   -0.00000    0.00422    2.34329
 51 O     2.47176    0.00033   -0.42730
 52 O    -2.47176    0.00033   -0.42730
 53 O    -0.00000    0.02197    2.33883
 54 O    -0.00000    0.00510   -2.99775
 55 Mo    0.00000   -0.03278    0.12038
 56 Mo    0.00000   -0.02712   -0.05999
 57 O     2.60600    0.02947   -0.27248
 58 O    -2.60600    0.02947   -0.27248
 59 O     0.00000   -0.06480    2.44455
 60 O     0.00000   -0.01717    0.03737
 61 Mo   -0.00000    0.06144    0.03721
 62 Mo    0.00000   -0.00833    0.02052
 63 O    -0.00330   -0.00448    0.00159
 64 O     0.00330   -0.00448    0.00159
 65 O    -0.00000    0.19922   -0.11537
 66 O    -0.00000    0.03038   -0.03232
 67 Mo   -0.00000    0.15549    0.04588
 68 Mo    0.00000   -0.37409    0.18166
 69 O     0.51191    0.28135   -0.67576
 70 O    -0.51191    0.28135   -0.67576
 71 O     0.00000   -0.09276   -0.10771
 72 O     0.00000   -0.22854    0.62208
 73 N    -0.00000    0.43205    0.54008
 74 O    -0.00000    0.21250   -1.19494
 75 N     0.00000   -3.00365    0.29230

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.849410   27.171808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.598300   26.013623    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.827245   24.583917    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.687183   24.877462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:38  -3.16   +inf  -640.445501    3      1      
iter:   2  00:34:02  -3.52  -3.10  -640.671383    3      1      
iter:   3  00:36:26  -3.84  -2.48  -640.444585    3      1      
iter:   4  00:38:50  -4.38  -3.55  -640.444822    3      1      
iter:   5  00:41:14  -4.52  -3.92  -640.443201    3      1      
iter:   6  00:43:38  -4.87  -3.87  -640.444339    3      1      
iter:   7  00:46:02  -5.34  -4.10  -640.443874    2      1      
iter:   8  00:48:25  -5.47  -4.33  -640.443904    2      1      
iter:   9  00:50:47  -5.59  -4.49  -640.444330    2      1      
iter:  10  00:53:08  -5.91  -4.36  -640.443383    2      1      
iter:  11  00:55:30  -6.24  -4.09  -640.443956    2      1      
iter:  12  00:57:52  -6.62  -4.77  -640.443972    2      1      
iter:  13  01:00:12  -6.85  -4.82  -640.443961    2      1      
iter:  14  01:02:31  -7.04  -4.97  -640.443928    2      1      
iter:  15  01:04:49  -7.21  -5.03  -640.443971    2      1      
iter:  16  01:07:06  -7.30  -5.25  -640.443836    2      1      
iter:  17  01:09:24  -7.74  -4.80  -640.444008    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243638, -45.496077, -0.174001) |e|*Ang

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

Kinetic:       +222.242815
Potential:     -429.918778
External:        +0.000000
XC:            -445.542308
Entropy (-ST):   -1.263297
Local:          +13.405911
--------------------------
Free energy:   -641.075656
Extrapolated:  -640.444008

Fermi level: -5.02459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89548    0.04793
  0   322     -4.84455    0.03151
  0   323     -4.84236    0.03092
  0   324     -4.83003    0.02779

  1   321     -5.13668    0.33518
  1   322     -5.11970    0.32060
  1   323     -5.09259    0.29500
  1   324     -5.04847    0.24863



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77342
  1 Mo    0.00000   -0.01754   -3.06652
  2 Mo    0.00000   -0.00310    2.34804
  3 O     2.47353    0.00125   -0.42413
  4 O    -2.47353    0.00125   -0.42413
  5 O     0.00000   -0.01433    2.34537
  6 O     0.00000    0.00142   -3.01727
  7 Mo    0.00000   -0.16837   -0.17753
  8 Mo   -0.00000    0.05292   -0.21069
  9 O     2.62585    0.02424   -0.24315
 10 O    -2.62585    0.02424   -0.24315
 11 O     0.00000   -0.02241    2.22330
 12 O    -0.00000    0.04180    0.06911
 13 Mo    0.00000   -0.07483   -0.02285
 14 Mo   -0.00000    0.00873   -0.00265
 15 O     0.00012   -0.00093    0.00434
 16 O    -0.00012   -0.00093    0.00434
 17 O     0.00000   -0.23864    0.33602
 18 O     0.00000   -0.00479   -0.03414
 19 Mo    0.00000   -0.04418    0.04359
 20 Mo   -0.00000    0.15247   -1.14634
 21 O    -0.05051    0.13060    0.22327
 22 O     0.05051    0.13060    0.22327
 23 O    -0.00000    0.02369   -0.04090
 24 O     0.00000   -0.00052    0.77012
 25 Mo    0.00000   -0.01403   -3.10038
 26 Mo    0.00000   -0.00285    2.36033
 27 O     2.47700   -0.00047   -0.42547
 28 O    -2.47700   -0.00047   -0.42547
 29 O    -0.00000    0.01036    2.33089
 30 O     0.00000   -0.01616   -2.99768
 31 Mo   -0.00000    0.26067   -0.09301
 32 Mo    0.00000   -0.00527   -0.01360
 33 O     2.61311   -0.03062   -0.26368
 34 O    -2.61311   -0.03062   -0.26368
 35 O    -0.00000    0.03491    2.22050
 36 O     0.00000   -0.01999    0.07803
 37 Mo    0.00000   -0.08063   -0.07632
 38 Mo    0.00000   -0.00235   -0.03135
 39 O    -0.00908   -0.00333    0.00621
 40 O     0.00908   -0.00333    0.00621
 41 O    -0.00000    0.11479    0.40116
 42 O     0.00000   -0.03185    0.03536
 43 Mo   -0.00000    0.04749    0.04778
 44 Mo   -0.00000    2.10506    0.79599
 45 O    -0.23460   -0.06053    0.06306
 46 O     0.23460   -0.06053    0.06306
 47 O     0.00000   -0.10036    0.06200
 48 O     0.00000   -0.00289    0.76432
 49 Mo   -0.00000    0.01551   -3.09151
 50 Mo   -0.00000    0.00424    2.34350
 51 O     2.47193    0.00034   -0.42718
 52 O    -2.47193    0.00034   -0.42718
 53 O    -0.00000    0.02197    2.33879
 54 O    -0.00000    0.00518   -2.99788
 55 Mo    0.00000   -0.03277    0.12081
 56 Mo    0.00000   -0.02719   -0.05980
 57 O     2.60615    0.02948   -0.27249
 58 O    -2.60615    0.02948   -0.27249
 59 O     0.00000   -0.06477    2.44446
 60 O     0.00000   -0.01743    0.03707
 61 Mo   -0.00000    0.06205    0.03758
 62 Mo    0.00000   -0.00832    0.02017
 63 O    -0.00342   -0.00442    0.00134
 64 O     0.00342   -0.00442    0.00134
 65 O    -0.00000    0.19965   -0.11606
 66 O    -0.00000    0.03047   -0.03302
 67 Mo   -0.00000    0.15508    0.05093
 68 Mo    0.00000   -0.37568    0.18692
 69 O     0.51501    0.28136   -0.67920
 70 O    -0.51501    0.28136   -0.67920
 71 O     0.00000   -0.09344   -0.10845
 72 O     0.00000   -0.22983    0.55433
 73 N    -0.00000    0.47307    0.61915
 74 O    -0.00000    0.16076   -1.24707
 75 N     0.00000   -2.99646    0.20054

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.856776   27.163319    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.596902   26.009831    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.830665   24.583426    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.683659   24.875239    ( 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  01:22:41  -3.24   +inf  -640.479438    4      1      
iter:   2  01:25:05  -3.07  -2.80  -641.374154    3      1      
iter:   3  01:27:28  -3.43  -2.15  -640.447298    3      1      
iter:   4  01:29:52  -3.97  -3.31  -640.448774    3      1      
iter:   5  01:32:15  -4.31  -3.51  -640.446077    3      1      
iter:   6  01:34:40  -4.45  -3.65  -640.445600    3      1      
iter:   7  01:37:04  -4.92  -3.98  -640.446025    2      1      
iter:   8  01:39:27  -5.00  -3.93  -640.444074    2      1      
iter:   9  01:41:51  -5.51  -3.76  -640.445676    3      1      
iter:  10  01:44:15  -5.56  -4.05  -640.445229    2      1      
iter:  11  01:46:38  -5.91  -4.29  -640.445044    2      1      
iter:  12  01:49:02  -5.98  -4.44  -640.444857    2      1      
iter:  13  01:51:25  -6.29  -4.53  -640.445050    2      1      
iter:  14  01:53:47  -6.39  -4.62  -640.444606    2      1      
iter:  15  01:56:11  -6.81  -4.35  -640.445062    2      1      
iter:  16  01:58:35  -7.04  -4.86  -640.445021    2      1      
iter:  17  02:00:59  -7.23  -5.05  -640.444961    2      1      
iter:  18  02:03:22  -7.53  -5.14  -640.445008    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243681, -45.499266, -0.169498) |e|*Ang

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

Kinetic:       +222.611781
Potential:     -430.198263
External:        +0.000000
XC:            -445.634330
Entropy (-ST):   -1.263499
Local:          +13.407553
--------------------------
Free energy:   -641.076758
Extrapolated:  -640.445008

Fermi level: -5.02034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89130    0.04795
  0   322     -4.84038    0.03153
  0   323     -4.83814    0.03093
  0   324     -4.82624    0.02790

  1   321     -5.13238    0.33514
  1   322     -5.11543    0.32058
  1   323     -5.08825    0.29490
  1   324     -5.04435    0.24877



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77275
  1 Mo    0.00000   -0.01749   -3.06680
  2 Mo    0.00000   -0.00309    2.34767
  3 O     2.47376    0.00124   -0.42423
  4 O    -2.47376    0.00124   -0.42423
  5 O     0.00000   -0.01432    2.34571
  6 O     0.00000    0.00142   -3.01667
  7 Mo    0.00000   -0.16834   -0.17760
  8 Mo   -0.00000    0.05292   -0.21070
  9 O     2.62569    0.02427   -0.24306
 10 O    -2.62569    0.02427   -0.24306
 11 O     0.00000   -0.02240    2.22313
 12 O    -0.00000    0.04188    0.06936
 13 Mo    0.00000   -0.07399   -0.02412
 14 Mo   -0.00000    0.00879   -0.00359
 15 O     0.00017   -0.00096    0.00390
 16 O    -0.00017   -0.00096    0.00390
 17 O     0.00000   -0.24004    0.33395
 18 O     0.00000   -0.00481   -0.03462
 19 Mo    0.00000   -0.04420    0.04551
 20 Mo   -0.00000    0.15377   -1.13824
 21 O    -0.05034    0.13086    0.22491
 22 O     0.05034    0.13086    0.22491
 23 O    -0.00000    0.02417   -0.03685
 24 O     0.00000   -0.00050    0.76948
 25 Mo    0.00000   -0.01410   -3.10065
 26 Mo    0.00000   -0.00285    2.35993
 27 O     2.47722   -0.00046   -0.42557
 28 O    -2.47722   -0.00046   -0.42557
 29 O    -0.00000    0.01039    2.33120
 30 O     0.00000   -0.01618   -2.99712
 31 Mo   -0.00000    0.26066   -0.09310
 32 Mo    0.00000   -0.00520   -0.01353
 33 O     2.61289   -0.03063   -0.26360
 34 O    -2.61289   -0.03063   -0.26360
 35 O    -0.00000    0.03488    2.22046
 36 O     0.00000   -0.01982    0.07817
 37 Mo    0.00000   -0.08191   -0.07741
 38 Mo    0.00000   -0.00225   -0.03230
 39 O    -0.00912   -0.00327    0.00574
 40 O     0.00912   -0.00327    0.00574
 41 O    -0.00000    0.11524    0.40213
 42 O     0.00000   -0.03192    0.03515
 43 Mo   -0.00000    0.04750    0.05022
 44 Mo   -0.00000    2.11569    0.82884
 45 O    -0.23334   -0.05991    0.06388
 46 O     0.23334   -0.05991    0.06388
 47 O     0.00000   -0.10145    0.06534
 48 O     0.00000   -0.00291    0.76369
 49 Mo   -0.00000    0.01552   -3.09184
 50 Mo   -0.00000    0.00423    2.34311
 51 O     2.47214    0.00033   -0.42729
 52 O    -2.47214    0.00033   -0.42729
 53 O    -0.00000    0.02196    2.33909
 54 O    -0.00000    0.00520   -2.99736
 55 Mo    0.00000   -0.03281    0.12076
 56 Mo    0.00000   -0.02729   -0.05960
 57 O     2.60602    0.02947   -0.27241
 58 O    -2.60602    0.02947   -0.27241
 59 O     0.00000   -0.06474    2.44443
 60 O     0.00000   -0.01766    0.03690
 61 Mo   -0.00000    0.06243    0.03731
 62 Mo    0.00000   -0.00844    0.01943
 63 O    -0.00355   -0.00447    0.00087
 64 O     0.00355   -0.00447    0.00087
 65 O    -0.00000    0.20036   -0.11755
 66 O    -0.00000    0.03053   -0.03334
 67 Mo   -0.00000    0.15516    0.05247
 68 Mo    0.00000   -0.37663    0.19136
 69 O     0.51972    0.28312   -0.68226
 70 O    -0.51972    0.28312   -0.68226
 71 O     0.00000   -0.09328   -0.10547
 72 O     0.00000   -0.22327    0.79736
 73 N    -0.00000    0.47193    0.63566
 74 O    -0.00000    0.10630   -1.26013
 75 N     0.00000   -2.97617   -0.07175

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.859612   27.166314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.597142   26.011641    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.833552   24.581785    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.684572   24.876825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:21:05  -3.96   +inf  -640.447595    3      1      
iter:   2  02:23:28  -4.51  -3.53  -640.468275    3      1      
iter:   3  02:25:51  -4.74  -3.06  -640.446939    3      1      
iter:   4  02:28:14  -4.84  -3.49  -640.449825    3      1      
iter:   5  02:30:39  -4.91  -3.61  -640.446759    3      1      
iter:   6  02:33:03  -5.63  -3.91  -640.447396    2      1      
iter:   7  02:35:27  -6.04  -4.41  -640.447104    2      1      
iter:   8  02:37:50  -5.98  -4.29  -640.447441    3      1      
iter:   9  02:40:14  -6.50  -4.60  -640.447314    2      1      
iter:  10  02:42:38  -6.52  -4.68  -640.447326    2      1      
iter:  11  02:45:02  -6.52  -4.78  -640.447466    2      1      
iter:  12  02:47:26  -7.00  -4.76  -640.447261    2      1      
iter:  13  02:49:50  -7.21  -4.72  -640.447350    2      1      
iter:  14  02:52:14  -7.33  -5.15  -640.447399    2      1      
iter:  15  02:54:38  -7.66  -5.20  -640.447331    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243665, -45.498785, -0.173438) |e|*Ang

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

Kinetic:       +222.430441
Potential:     -430.067786
External:        +0.000000
XC:            -445.583332
Entropy (-ST):   -1.263659
Local:          +13.405176
--------------------------
Free energy:   -641.079161
Extrapolated:  -640.447331

Fermi level: -5.02372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89488    0.04803
  0   322     -4.84376    0.03153
  0   323     -4.84155    0.03094
  0   324     -4.82990    0.02797

  1   321     -5.13569    0.33508
  1   322     -5.11890    0.32066
  1   323     -5.09143    0.29470
  1   324     -5.04766    0.24870



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77329
  1 Mo    0.00000   -0.01747   -3.06550
  2 Mo    0.00000   -0.00311    2.34929
  3 O     2.47422    0.00124   -0.42364
  4 O    -2.47422    0.00124   -0.42364
  5 O     0.00000   -0.01433    2.34611
  6 O     0.00000    0.00142   -3.01655
  7 Mo    0.00000   -0.16833   -0.17720
  8 Mo   -0.00000    0.05291   -0.21037
  9 O     2.62577    0.02425   -0.24281
 10 O    -2.62577    0.02425   -0.24281
 11 O     0.00000   -0.02241    2.22329
 12 O    -0.00000    0.04201    0.06978
 13 Mo    0.00000   -0.07384   -0.02310
 14 Mo   -0.00000    0.00869   -0.00237
 15 O    -0.00007   -0.00100    0.00442
 16 O     0.00007   -0.00100    0.00442
 17 O     0.00000   -0.23933    0.33543
 18 O     0.00000   -0.00481   -0.03412
 19 Mo    0.00000   -0.04391    0.04319
 20 Mo   -0.00000    0.15240   -1.13997
 21 O    -0.05022    0.13059    0.22229
 22 O     0.05022    0.13059    0.22229
 23 O    -0.00000    0.02344   -0.04087
 24 O     0.00000   -0.00050    0.77004
 25 Mo    0.00000   -0.01414   -3.09933
 26 Mo    0.00000   -0.00285    2.36159
 27 O     2.47770   -0.00047   -0.42497
 28 O    -2.47770   -0.00047   -0.42497
 29 O    -0.00000    0.01039    2.33162
 30 O     0.00000   -0.01619   -2.99691
 31 Mo   -0.00000    0.26066   -0.09259
 32 Mo    0.00000   -0.00514   -0.01320
 33 O     2.61296   -0.03062   -0.26334
 34 O    -2.61296   -0.03062   -0.26334
 35 O    -0.00000    0.03487    2.22060
 36 O     0.00000   -0.01979    0.07834
 37 Mo    0.00000   -0.08239   -0.07645
 38 Mo    0.00000   -0.00229   -0.03095
 39 O    -0.00928   -0.00332    0.00616
 40 O     0.00928   -0.00332    0.00616
 41 O    -0.00000    0.11501    0.40431
 42 O     0.00000   -0.03220    0.03504
 43 Mo   -0.00000    0.04742    0.04806
 44 Mo   -0.00000    2.11069    0.81239
 45 O    -0.23484   -0.06041    0.06328
 46 O     0.23484   -0.06041    0.06328
 47 O     0.00000   -0.10054    0.06187
 48 O     0.00000   -0.00289    0.76424
 49 Mo   -0.00000    0.01554   -3.09054
 50 Mo   -0.00000    0.00423    2.34471
 51 O     2.47261    0.00035   -0.42668
 52 O    -2.47261    0.00035   -0.42668
 53 O    -0.00000    0.02195    2.33952
 54 O    -0.00000    0.00520   -2.99717
 55 Mo    0.00000   -0.03282    0.12116
 56 Mo    0.00000   -0.02732   -0.05933
 57 O     2.60611    0.02948   -0.27217
 58 O    -2.60611    0.02948   -0.27217
 59 O     0.00000   -0.06474    2.44452
 60 O     0.00000   -0.01779    0.03728
 61 Mo   -0.00000    0.06300    0.03861
 62 Mo    0.00000   -0.00827    0.02056
 63 O    -0.00372   -0.00437    0.00124
 64 O     0.00372   -0.00437    0.00124
 65 O    -0.00000    0.20075   -0.11698
 66 O    -0.00000    0.03077   -0.03316
 67 Mo   -0.00000    0.15623    0.05061
 68 Mo    0.00000   -0.37841    0.18883
 69 O     0.52484    0.28527   -0.68863
 70 O    -0.52484    0.28527   -0.68863
 71 O     0.00000   -0.09393   -0.10927
 72 O     0.00000   -0.25149    0.65745
 73 N    -0.00000    0.52243    0.74299
 74 O    -0.00000    0.08588   -1.24392
 75 N     0.00000   -2.97355   -0.05005

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.864546   27.167353    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.599409   26.012146    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.826191   24.581851    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.683581   24.875811    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:09:53  -3.68   +inf  -640.460883    3      1      
iter:   2  03:12:16  -3.95  -3.25  -640.533246    3      1      
iter:   3  03:14:41  -4.24  -2.59  -640.452413    3      1      
iter:   4  03:17:04  -4.67  -3.77  -640.450216    3      1      
iter:   5  03:19:28  -4.95  -3.83  -640.450929    3      1      
iter:   6  03:21:52  -5.48  -4.02  -640.450457    3      1      
iter:   7  03:24:16  -5.67  -4.28  -640.450211    3      1      
iter:   8  03:26:40  -5.72  -4.40  -640.450667    2      1      
iter:   9  03:29:04  -6.17  -4.33  -640.450146    2      1      
iter:  10  03:31:28  -6.51  -4.44  -640.450366    2      1      
iter:  11  03:33:52  -6.71  -4.74  -640.450263    2      1      
iter:  12  03:36:17  -6.74  -4.59  -640.450511    2      1      
iter:  13  03:38:40  -7.07  -4.57  -640.450351    2      1      
iter:  14  03:41:04  -7.32  -5.09  -640.450305    2      1      
iter:  15  03:43:28  -7.63  -5.09  -640.450448    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243633, -45.494544, -0.175028) |e|*Ang

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

Kinetic:       +222.474991
Potential:     -430.116607
External:        +0.000000
XC:            -445.578426
Entropy (-ST):   -1.263156
Local:          +13.401172
--------------------------
Free energy:   -641.082026
Extrapolated:  -640.450448

Fermi level: -5.02585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89654    0.04785
  0   322     -4.84571    0.03148
  0   323     -4.84337    0.03086
  0   324     -4.83281    0.02816

  1   321     -5.13801    0.33524
  1   322     -5.12093    0.32057
  1   323     -5.09392    0.29506
  1   324     -5.04951    0.24839



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.77354
  1 Mo    0.00000   -0.01755   -3.06710
  2 Mo    0.00000   -0.00309    2.34734
  3 O     2.47299    0.00121   -0.42418
  4 O    -2.47299    0.00121   -0.42418
  5 O     0.00000   -0.01432    2.34539
  6 O     0.00000    0.00143   -3.01793
  7 Mo    0.00000   -0.16842   -0.17785
  8 Mo   -0.00000    0.05288   -0.21048
  9 O     2.62602    0.02423   -0.24305
 10 O    -2.62602    0.02423   -0.24305
 11 O     0.00000   -0.02238    2.22366
 12 O    -0.00000    0.04161    0.06924
 13 Mo    0.00000   -0.07468   -0.02321
 14 Mo   -0.00000    0.00865   -0.00228
 15 O     0.00033   -0.00092    0.00477
 16 O    -0.00033   -0.00092    0.00477
 17 O     0.00000   -0.23980    0.33651
 18 O     0.00000   -0.00497   -0.03359
 19 Mo    0.00000   -0.04345    0.04379
 20 Mo   -0.00000    0.15555   -1.13758
 21 O    -0.05016    0.13033    0.22247
 22 O     0.05016    0.13033    0.22247
 23 O    -0.00000    0.02378   -0.04136
 24 O     0.00000   -0.00049    0.77027
 25 Mo    0.00000   -0.01409   -3.10099
 26 Mo    0.00000   -0.00283    2.35958
 27 O     2.47645   -0.00042   -0.42551
 28 O    -2.47645   -0.00042   -0.42551
 29 O    -0.00000    0.01040    2.33081
 30 O     0.00000   -0.01612   -2.99837
 31 Mo   -0.00000    0.26071   -0.09331
 32 Mo    0.00000   -0.00523   -0.01338
 33 O     2.61325   -0.03060   -0.26359
 34 O    -2.61325   -0.03060   -0.26359
 35 O    -0.00000    0.03492    2.22114
 36 O     0.00000   -0.01996    0.07792
 37 Mo    0.00000   -0.07995   -0.07579
 38 Mo    0.00000   -0.00233   -0.03107
 39 O    -0.00906   -0.00330    0.00648
 40 O     0.00906   -0.00330    0.00648
 41 O    -0.00000    0.11456    0.39745
 42 O     0.00000   -0.03140    0.03530
 43 Mo   -0.00000    0.04606    0.04935
 44 Mo   -0.00000    2.08103    0.73458
 45 O    -0.23199   -0.06136    0.06100
 46 O     0.23199   -0.06136    0.06100
 47 O     0.00000   -0.10015    0.06219
 48 O     0.00000   -0.00292    0.76447
 49 Mo   -0.00000    0.01555   -3.09213
 50 Mo   -0.00000    0.00420    2.34276
 51 O     2.47133    0.00033   -0.42723
 52 O    -2.47133    0.00033   -0.42723
 53 O    -0.00000    0.02194    2.33879
 54 O    -0.00000    0.00514   -2.99859
 55 Mo    0.00000   -0.03277    0.12058
 56 Mo    0.00000   -0.02718   -0.05952
 57 O     2.60629    0.02946   -0.27242
 58 O    -2.60629    0.02946   -0.27242
 59 O     0.00000   -0.06478    2.44490
 60 O     0.00000   -0.01733    0.03717
 61 Mo   -0.00000    0.06138    0.03791
 62 Mo    0.00000   -0.00833    0.02027
 63 O    -0.00340   -0.00446    0.00168
 64 O     0.00340   -0.00446    0.00168
 65 O    -0.00000    0.19950   -0.11569
 66 O    -0.00000    0.03022   -0.03268
 67 Mo   -0.00000    0.15613    0.05106
 68 Mo    0.00000   -0.37170    0.18409
 69 O     0.51765    0.28417   -0.67946
 70 O    -0.51765    0.28417   -0.67946
 71 O     0.00000   -0.09395   -0.10812
 72 O     0.00000   -0.24290    0.59156
 73 N    -0.00000    0.49806    0.67080
 74 O    -0.00000    0.16195   -1.18189
 75 N     0.00000   -3.01420    0.11815

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.871107   27.166011    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.601845   26.012326    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.818509   24.582794    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.681559   24.875223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:47  -3.54   +inf  -640.469007    3      1      
iter:   2  03:56:12  -3.19  -2.88  -641.213413    3      1      
iter:   3  03:58:36  -3.52  -2.20  -640.455193    3      1      
iter:   4  04:01:00  -4.22  -3.45  -640.453876    3      1      
iter:   5  04:03:24  -4.58  -3.94  -640.452970    2      1      
iter:   6  04:05:47  -4.85  -4.25  -640.452799    2      1      
iter:   7  04:08:12  -5.28  -4.29  -640.453142    2      1      
iter:   8  04:10:36  -5.45  -4.33  -640.452474    2      1      
iter:   9  04:12:59  -5.90  -4.17  -640.453497    2      1      
iter:  10  04:15:23  -5.89  -4.15  -640.452904    2      1      
iter:  11  04:17:47  -6.19  -4.62  -640.452940    2      1      
iter:  12  04:20:12  -6.48  -4.79  -640.452867    2      1      
iter:  13  04:22:35  -6.73  -4.90  -640.452876    2      1      
iter:  14  04:24:59  -7.14  -5.01  -640.453058    2      1      
iter:  15  04:27:23  -7.22  -4.72  -640.452815    2      1      
iter:  16  04:29:47  -7.65  -4.89  -640.452955    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243609, -45.491452, -0.174696) |e|*Ang

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

Kinetic:       +222.714162
Potential:     -430.312795
External:        +0.000000
XC:            -445.622701
Entropy (-ST):   -1.263006
Local:          +13.399882
--------------------------
Free energy:   -641.084458
Extrapolated:  -640.452955

Fermi level: -5.02529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89617    0.04792
  0   322     -4.84498    0.03144
  0   323     -4.84257    0.03079
  0   324     -4.83269    0.02826

  1   321     -5.13731    0.33512
  1   322     -5.12036    0.32056
  1   323     -5.09325    0.29496
  1   324     -5.04855    0.24796



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77340
  1 Mo    0.00000   -0.01757   -3.06660
  2 Mo    0.00000   -0.00310    2.34806
  3 O     2.47363    0.00125   -0.42410
  4 O    -2.47363    0.00125   -0.42410
  5 O     0.00000   -0.01431    2.34522
  6 O     0.00000    0.00142   -3.01658
  7 Mo    0.00000   -0.16852   -0.17727
  8 Mo   -0.00000    0.05286   -0.21007
  9 O     2.62574    0.02422   -0.24325
 10 O    -2.62574    0.02422   -0.24325
 11 O     0.00000   -0.02242    2.22317
 12 O    -0.00000    0.04108    0.06803
 13 Mo    0.00000   -0.07546   -0.02417
 14 Mo   -0.00000    0.00851   -0.00295
 15 O     0.00020   -0.00085    0.00435
 16 O    -0.00020   -0.00085    0.00435
 17 O     0.00000   -0.24064    0.33695
 18 O     0.00000   -0.00507   -0.03343
 19 Mo    0.00000   -0.04312    0.04271
 20 Mo   -0.00000    0.16096   -1.13429
 21 O    -0.04989    0.13015    0.22283
 22 O     0.04989    0.13015    0.22283
 23 O    -0.00000    0.02421   -0.04168
 24 O     0.00000   -0.00053    0.77008
 25 Mo    0.00000   -0.01404   -3.10049
 26 Mo    0.00000   -0.00285    2.36030
 27 O     2.47709   -0.00046   -0.42544
 28 O    -2.47709   -0.00046   -0.42544
 29 O    -0.00000    0.01038    2.33073
 30 O     0.00000   -0.01620   -2.99693
 31 Mo   -0.00000    0.26078   -0.09281
 32 Mo    0.00000   -0.00534   -0.01293
 33 O     2.61299   -0.03060   -0.26377
 34 O    -2.61299   -0.03060   -0.26377
 35 O    -0.00000    0.03497    2.22063
 36 O     0.00000   -0.02008    0.07706
 37 Mo    0.00000   -0.07767   -0.07563
 38 Mo    0.00000   -0.00264   -0.03130
 39 O    -0.00934   -0.00341    0.00585
 40 O     0.00934   -0.00341    0.00585
 41 O    -0.00000    0.11419    0.39022
 42 O     0.00000   -0.03071    0.03514
 43 Mo   -0.00000    0.04438    0.04841
 44 Mo   -0.00000    2.05598    0.68564
 45 O    -0.22935   -0.06170    0.05928
 46 O     0.22935   -0.06170    0.05928
 47 O     0.00000   -0.09976    0.06237
 48 O     0.00000   -0.00289    0.76427
 49 Mo   -0.00000    0.01551   -3.09155
 50 Mo   -0.00000    0.00423    2.34350
 51 O     2.47201    0.00034   -0.42715
 52 O    -2.47201    0.00034   -0.42715
 53 O    -0.00000    0.02196    2.33866
 54 O    -0.00000    0.00525   -2.99717
 55 Mo    0.00000   -0.03273    0.12118
 56 Mo    0.00000   -0.02706   -0.05923
 57 O     2.60595    0.02945   -0.27260
 58 O    -2.60595    0.02945   -0.27260
 59 O     0.00000   -0.06481    2.44448
 60 O     0.00000   -0.01685    0.03640
 61 Mo   -0.00000    0.05958    0.03695
 62 Mo    0.00000   -0.00790    0.01985
 63 O    -0.00352   -0.00440    0.00103
 64 O     0.00352   -0.00440    0.00103
 65 O    -0.00000    0.19835   -0.11462
 66 O    -0.00000    0.02964   -0.03240
 67 Mo   -0.00000    0.15613    0.04920
 68 Mo    0.00000   -0.36540    0.17874
 69 O     0.50998    0.28197   -0.66942
 70 O    -0.50998    0.28197   -0.66942
 71 O     0.00000   -0.09373   -0.10700
 72 O     0.00000   -0.21622    0.65728
 73 N    -0.00000    0.45316    0.57699
 74 O    -0.00000    0.20164   -1.13949
 75 N     0.00000   -3.04020    0.18491

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.897558   27.164589    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.609596   26.014403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.809730   24.584087    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.677478   24.875516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:39  -2.65   +inf  -640.459522    3      1      
iter:   2  04:41:58  -3.36  -3.28  -640.544595    3      1      
iter:   3  04:44:16  -3.75  -2.70  -640.459997    3      1      
iter:   4  04:46:33  -3.97  -3.52  -640.462956    3      1      
iter:   5  04:48:52  -4.19  -3.46  -640.459072    3      1      
iter:   6  04:51:11  -4.63  -3.80  -640.460574    3      1      
iter:   7  04:53:31  -4.73  -3.86  -640.458747    3      1      
iter:   8  04:55:51  -4.90  -3.96  -640.459524    3      1      
iter:   9  04:58:10  -5.27  -4.37  -640.459576    2      1      
iter:  10  05:00:28  -5.54  -4.37  -640.459365    2      1      
iter:  11  05:02:45  -5.83  -4.50  -640.459773    2      1      
iter:  12  05:05:03  -6.18  -4.35  -640.459172    2      1      
iter:  13  05:07:23  -6.52  -4.42  -640.459405    2      1      
iter:  14  05:09:41  -6.83  -4.74  -640.459297    2      1      
iter:  15  05:12:00  -7.03  -4.66  -640.459343    2      1      
iter:  16  05:14:18  -7.09  -4.76  -640.459444    2      1      
iter:  17  05:16:37  -7.53  -5.09  -640.459353    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243591, -45.485962, -0.181836) |e|*Ang

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

Kinetic:       +222.705099
Potential:     -430.324153
External:        +0.000000
XC:            -445.606844
Entropy (-ST):   -1.262975
Local:          +13.398033
--------------------------
Free energy:   -641.090841
Extrapolated:  -640.459353

Fermi level: -5.03160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.90292    0.04809
  0   322     -4.85104    0.03137
  0   323     -4.84853    0.03070
  0   324     -4.84048    0.02863

  1   321     -5.14351    0.33503
  1   322     -5.12689    0.32076
  1   323     -5.09918    0.29458
  1   324     -5.05393    0.24693



Forces in eV/Ang:
  0 O    -0.00000    0.00690    0.77343
  1 Mo    0.00000   -0.01763   -3.06565
  2 Mo    0.00000   -0.00310    2.34909
  3 O     2.47454    0.00125   -0.42381
  4 O    -2.47454    0.00125   -0.42381
  5 O     0.00000   -0.01433    2.34577
  6 O     0.00000    0.00143   -3.01664
  7 Mo    0.00000   -0.16848   -0.17727
  8 Mo   -0.00000    0.05280   -0.20857
  9 O     2.62601    0.02419   -0.24291
 10 O    -2.62601    0.02419   -0.24291
 11 O     0.00000   -0.02248    2.22326
 12 O    -0.00000    0.04053    0.06749
 13 Mo    0.00000   -0.07619   -0.02493
 14 Mo   -0.00000    0.00845   -0.00212
 15 O     0.00019   -0.00093    0.00484
 16 O    -0.00019   -0.00093    0.00484
 17 O     0.00000   -0.24129    0.33917
 18 O     0.00000   -0.00492   -0.03315
 19 Mo    0.00000   -0.04177    0.04440
 20 Mo   -0.00000    0.16787   -1.12202
 21 O    -0.05036    0.12928    0.22237
 22 O     0.05036    0.12928    0.22237
 23 O    -0.00000    0.02465   -0.04619
 24 O     0.00000   -0.00054    0.77010
 25 Mo    0.00000   -0.01405   -3.09962
 26 Mo    0.00000   -0.00285    2.36130
 27 O     2.47800   -0.00046   -0.42515
 28 O    -2.47800   -0.00046   -0.42515
 29 O    -0.00000    0.01039    2.33104
 30 O     0.00000   -0.01627   -2.99693
 31 Mo   -0.00000    0.26072   -0.09274
 32 Mo    0.00000   -0.00546   -0.01175
 33 O     2.61334   -0.03059   -0.26342
 34 O    -2.61334   -0.03059   -0.26342
 35 O    -0.00000    0.03498    2.22076
 36 O     0.00000   -0.02023    0.07659
 37 Mo    0.00000   -0.07470   -0.07425
 38 Mo    0.00000   -0.00272   -0.02888
 39 O    -0.00959   -0.00346    0.00594
 40 O     0.00959   -0.00346    0.00594
 41 O    -0.00000    0.11326    0.38141
 42 O     0.00000   -0.02990    0.03366
 43 Mo   -0.00000    0.04232    0.05073
 44 Mo   -0.00000    2.02445    0.64501
 45 O    -0.22627   -0.06147    0.05699
 46 O     0.22627   -0.06147    0.05699
 47 O     0.00000   -0.09750    0.06078
 48 O     0.00000   -0.00288    0.76424
 49 Mo   -0.00000    0.01555   -3.09062
 50 Mo   -0.00000    0.00421    2.34447
 51 O     2.47293    0.00034   -0.42685
 52 O    -2.47293    0.00034   -0.42685
 53 O    -0.00000    0.02198    2.33923
 54 O    -0.00000    0.00531   -2.99719
 55 Mo    0.00000   -0.03270    0.12125
 56 Mo    0.00000   -0.02686   -0.05807
 57 O     2.60617    0.02944   -0.27226
 58 O    -2.60617    0.02944   -0.27226
 59 O     0.00000   -0.06484    2.44457
 60 O     0.00000   -0.01642    0.03643
 61 Mo   -0.00000    0.05721    0.03716
 62 Mo    0.00000   -0.00781    0.02063
 63 O    -0.00383   -0.00421    0.00107
 64 O     0.00383   -0.00421    0.00107
 65 O    -0.00000    0.19638   -0.11264
 66 O    -0.00000    0.02902   -0.03246
 67 Mo   -0.00000    0.15552    0.05323
 68 Mo    0.00000   -0.35701    0.17542
 69 O     0.50060    0.27882   -0.65833
 70 O    -0.50060    0.27882   -0.65833
 71 O     0.00000   -0.09454   -0.10823
 72 O     0.00000   -0.26747    0.64747
 73 N    -0.00000    0.40158    0.53903
 74 O    -0.00000    0.28243   -1.12844
 75 N     0.00000   -3.06107    0.29550

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.898625   27.164495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.609327   26.014823    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.814182   24.583438    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.678018   24.876333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:31:05  -4.17   +inf  -640.504693    3      1      
iter:   2  05:33:27  -3.19  -2.87  -641.243555    3      1      
iter:   3  05:35:49  -3.53  -2.14  -640.460550    3      1      
iter:   4  05:38:10  -4.17  -3.69  -640.460766    3      1      
iter:   5  05:40:30  -4.75  -3.94  -640.459988    3      1      
iter:   6  05:42:47  -5.06  -4.28  -640.459535    2      1      
iter:   7  05:45:05  -5.32  -4.51  -640.459632    2      1      
iter:   8  05:47:23  -5.72  -4.72  -640.459427    2      1      
iter:   9  05:49:42  -5.94  -4.54  -640.459666    2      1      
iter:  10  05:52:01  -6.31  -4.82  -640.459531    2      1      
iter:  11  05:54:21  -6.43  -4.70  -640.459719    2      1      
iter:  12  05:56:40  -6.78  -4.69  -640.459630    2      1      
iter:  13  05:58:57  -7.08  -5.02  -640.459565    2      1      
iter:  14  06:01:15  -7.27  -5.11  -640.459593    2      1      
iter:  15  06:03:32  -7.54  -5.23  -640.459529    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243626, -45.487801, -0.181242) |e|*Ang

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

Kinetic:       +222.588300
Potential:     -430.224600
External:        +0.000000
XC:            -445.592961
Entropy (-ST):   -1.263040
Local:          +13.401252
--------------------------
Free energy:   -641.091049
Extrapolated:  -640.459529

Fermi level: -5.03120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.90245    0.04806
  0   322     -4.85070    0.03139
  0   323     -4.84826    0.03073
  0   324     -4.84018    0.02866

  1   321     -5.14312    0.33504
  1   322     -5.12644    0.32071
  1   323     -5.09882    0.29462
  1   324     -5.05379    0.24722



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.77312
  1 Mo    0.00000   -0.01759   -3.06612
  2 Mo    0.00000   -0.00309    2.34845
  3 O     2.47429    0.00125   -0.42390
  4 O    -2.47429    0.00125   -0.42390
  5 O     0.00000   -0.01432    2.34625
  6 O     0.00000    0.00144   -3.01683
  7 Mo    0.00000   -0.16848   -0.17684
  8 Mo   -0.00000    0.05280   -0.20828
  9 O     2.62594    0.02420   -0.24276
 10 O    -2.62594    0.02420   -0.24276
 11 O     0.00000   -0.02247    2.22315
 12 O    -0.00000    0.04087    0.06796
 13 Mo    0.00000   -0.07571   -0.02478
 14 Mo   -0.00000    0.00846   -0.00231
 15 O     0.00008   -0.00092    0.00490
 16 O    -0.00008   -0.00092    0.00490
 17 O     0.00000   -0.24093    0.33829
 18 O     0.00000   -0.00479   -0.03338
 19 Mo    0.00000   -0.04137    0.04620
 20 Mo   -0.00000    0.16546   -1.12182
 21 O    -0.05040    0.12952    0.22303
 22 O     0.05040    0.12952    0.22303
 23 O    -0.00000    0.02433   -0.04496
 24 O     0.00000   -0.00053    0.76982
 25 Mo    0.00000   -0.01410   -3.10009
 26 Mo    0.00000   -0.00285    2.36067
 27 O     2.47775   -0.00046   -0.42524
 28 O    -2.47775   -0.00046   -0.42524
 29 O    -0.00000    0.01038    2.33146
 30 O     0.00000   -0.01628   -2.99717
 31 Mo   -0.00000    0.26075   -0.09226
 32 Mo    0.00000   -0.00540   -0.01154
 33 O     2.61323   -0.03060   -0.26324
 34 O    -2.61323   -0.03060   -0.26324
 35 O    -0.00000    0.03495    2.22081
 36 O     0.00000   -0.02016    0.07687
 37 Mo    0.00000   -0.07618   -0.07460
 38 Mo    0.00000   -0.00259   -0.02945
 39 O    -0.00961   -0.00346    0.00610
 40 O     0.00961   -0.00346    0.00610
 41 O    -0.00000    0.11365    0.38558
 42 O     0.00000   -0.03011    0.03368
 43 Mo   -0.00000    0.04235    0.05231
 44 Mo   -0.00000    2.03486    0.67996
 45 O    -0.22814   -0.06163    0.05940
 46 O     0.22814   -0.06163    0.05940
 47 O     0.00000   -0.09840    0.06178
 48 O     0.00000   -0.00288    0.76397
 49 Mo   -0.00000    0.01556   -3.09114
 50 Mo   -0.00000    0.00422    2.34383
 51 O     2.47268    0.00034   -0.42694
 52 O    -2.47268    0.00034   -0.42694
 53 O    -0.00000    0.02197    2.33968
 54 O    -0.00000    0.00530   -2.99744
 55 Mo    0.00000   -0.03274    0.12174
 56 Mo    0.00000   -0.02693   -0.05766
 57 O     2.60613    0.02945   -0.27210
 58 O    -2.60613    0.02945   -0.27210
 59 O     0.00000   -0.06481    2.44459
 60 O     0.00000   -0.01672    0.03651
 61 Mo   -0.00000    0.05831    0.03751
 62 Mo    0.00000   -0.00790    0.02011
 63 O    -0.00386   -0.00425    0.00119
 64 O     0.00386   -0.00425    0.00119
 65 O    -0.00000    0.19688   -0.11369
 66 O    -0.00000    0.02917   -0.03258
 67 Mo   -0.00000    0.15588    0.05447
 68 Mo    0.00000   -0.36019    0.17834
 69 O     0.50615    0.28045   -0.66440
 70 O    -0.50615    0.28045   -0.66440
 71 O     0.00000   -0.09428   -0.10747
 72 O     0.00000   -0.26757    0.66415
 73 N    -0.00000    0.43800    0.56333
 74 O    -0.00000    0.22920   -1.13530
 75 N     0.00000   -3.04342    0.23586

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.904654   27.162984    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.610842   26.014322    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.822985   24.582180    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.677733   24.876324    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:12:33  -3.57   +inf  -640.489869    3      1      
iter:   2  06:14:56  -3.38  -2.98  -640.898503    3      1      
iter:   3  06:17:20  -3.71  -2.26  -640.462210    3      1      
iter:   4  06:19:44  -4.30  -3.69  -640.462417    3      1      
iter:   5  06:22:08  -4.85  -3.86  -640.461116    3      1      
iter:   6  06:24:31  -5.08  -4.28  -640.460996    2      1      
iter:   7  06:26:56  -5.43  -4.34  -640.461158    2      1      
iter:   8  06:29:19  -5.76  -4.54  -640.460810    2      1      
iter:   9  06:31:43  -5.79  -4.28  -640.461569    2      1      
iter:  10  06:34:06  -6.20  -4.32  -640.461168    2      1      
iter:  11  06:36:29  -6.47  -4.76  -640.461256    2      1      
iter:  12  06:38:53  -6.85  -4.64  -640.461055    2      1      
iter:  13  06:41:16  -7.03  -4.77  -640.461080    2      1      
iter:  14  06:43:39  -7.19  -4.94  -640.461147    2      1      
iter:  15  06:46:03  -7.51  -5.09  -640.461050    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243665, -45.491179, -0.180869) |e|*Ang

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

Kinetic:       +222.353114
Potential:     -430.033339
External:        +0.000000
XC:            -445.553354
Entropy (-ST):   -1.263405
Local:          +13.404232
--------------------------
Free energy:   -641.092753
Extrapolated:  -640.461050

Fermi level: -5.03071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.90207    0.04810
  0   322     -4.85029    0.03141
  0   323     -4.84802    0.03080
  0   324     -4.84007    0.02875

  1   321     -5.14258    0.33499
  1   322     -5.12599    0.32074
  1   323     -5.09820    0.29448
  1   324     -5.05357    0.24750



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77299
  1 Mo    0.00000   -0.01751   -3.06587
  2 Mo    0.00000   -0.00310    2.34894
  3 O     2.47454    0.00124   -0.42376
  4 O    -2.47454    0.00124   -0.42376
  5 O     0.00000   -0.01432    2.34648
  6 O     0.00000    0.00142   -3.01656
  7 Mo    0.00000   -0.16844   -0.17685
  8 Mo   -0.00000    0.05280   -0.20841
  9 O     2.62592    0.02421   -0.24259
 10 O    -2.62592    0.02421   -0.24259
 11 O     0.00000   -0.02244    2.22315
 12 O    -0.00000    0.04129    0.06876
 13 Mo    0.00000   -0.07448   -0.02515
 14 Mo   -0.00000    0.00856   -0.00240
 15 O     0.00006   -0.00100    0.00474
 16 O    -0.00006   -0.00100    0.00474
 17 O     0.00000   -0.24074    0.33747
 18 O     0.00000   -0.00469   -0.03397
 19 Mo    0.00000   -0.04165    0.04742
 20 Mo   -0.00000    0.16022   -1.12093
 21 O    -0.05053    0.12960    0.22279
 22 O     0.05053    0.12960    0.22279
 23 O    -0.00000    0.02391   -0.04466
 24 O     0.00000   -0.00051    0.76974
 25 Mo    0.00000   -0.01420   -3.09981
 26 Mo    0.00000   -0.00284    2.36118
 27 O     2.47800   -0.00046   -0.42510
 28 O    -2.47800   -0.00046   -0.42510
 29 O    -0.00000    0.01041    2.33173
 30 O     0.00000   -0.01629   -2.99688
 31 Mo   -0.00000    0.26073   -0.09220
 32 Mo    0.00000   -0.00525   -0.01158
 33 O     2.61316   -0.03061   -0.26308
 34 O    -2.61316   -0.03061   -0.26308
 35 O    -0.00000    0.03490    2.22088
 36 O     0.00000   -0.01994    0.07743
 37 Mo    0.00000   -0.07876   -0.07566
 38 Mo    0.00000   -0.00253   -0.02961
 39 O    -0.00951   -0.00338    0.00602
 40 O     0.00951   -0.00338    0.00602
 41 O    -0.00000    0.11405    0.39224
 42 O     0.00000   -0.03073    0.03332
 43 Mo   -0.00000    0.04360    0.05312
 44 Mo   -0.00000    2.06530    0.74356
 45 O    -0.23006   -0.06111    0.06118
 46 O     0.23006   -0.06111    0.06118
 47 O     0.00000   -0.09863    0.06187
 48 O     0.00000   -0.00289    0.76390
 49 Mo   -0.00000    0.01559   -3.09095
 50 Mo   -0.00000    0.00421    2.34433
 51 O     2.47292    0.00034   -0.42680
 52 O    -2.47292    0.00034   -0.42680
 53 O    -0.00000    0.02195    2.33990
 54 O    -0.00000    0.00531   -2.99716
 55 Mo    0.00000   -0.03277    0.12168
 56 Mo    0.00000   -0.02710   -0.05765
 57 O     2.60619    0.02947   -0.27194
 58 O    -2.60619    0.02947   -0.27194
 59 O     0.00000   -0.06479    2.44464
 60 O     0.00000   -0.01725    0.03682
 61 Mo   -0.00000    0.05993    0.03828
 62 Mo    0.00000   -0.00799    0.02010
 63 O    -0.00383   -0.00425    0.00111
 64 O     0.00383   -0.00425    0.00111
 65 O    -0.00000    0.19810   -0.11559
 66 O    -0.00000    0.02969   -0.03295
 67 Mo   -0.00000    0.15664    0.05629
 68 Mo    0.00000   -0.36641    0.18488
 69 O     0.51681    0.28380   -0.67608
 70 O    -0.51681    0.28380   -0.67608
 71 O     0.00000   -0.09492   -0.10848
 72 O     0.00000   -0.27450    0.63949
 73 N    -0.00000    0.45743    0.65202
 74 O    -0.00000    0.15442   -1.17677
 75 N     0.00000   -2.99867    0.13552

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.927386   27.161913    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.618689   26.016646    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.830988   24.579721    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.676340   24.878305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:54:18  -2.77   +inf  -640.521957    3      1      
iter:   2  06:56:42  -2.98  -2.81  -641.437964    3      1      
iter:   3  06:59:06  -3.35  -2.09  -640.471429    3      1      
iter:   4  07:01:30  -3.84  -3.39  -640.471033    3      1      
iter:   5  07:03:54  -4.26  -3.61  -640.468886    3      1      
iter:   6  07:06:17  -4.49  -4.01  -640.468518    3      1      
iter:   7  07:08:40  -4.86  -4.13  -640.468510    3      1      
iter:   8  07:11:05  -5.05  -4.24  -640.468298    2      1      
iter:   9  07:13:29  -5.12  -4.24  -640.470292    2      1      
iter:  10  07:15:52  -5.52  -3.80  -640.468234    2      1      
iter:  11  07:18:17  -5.81  -4.31  -640.468881    2      1      
iter:  12  07:20:40  -6.16  -4.22  -640.468431    2      1      
iter:  13  07:23:05  -6.39  -4.64  -640.468374    2      1      
iter:  14  07:25:28  -6.56  -4.69  -640.468427    2      1      
iter:  15  07:27:52  -6.87  -4.75  -640.468351    2      1      
iter:  16  07:30:16  -7.12  -4.66  -640.468618    2      1      
iter:  17  07:32:38  -7.53  -4.77  -640.468375    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243666, -45.493354, -0.180854) |e|*Ang

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

Kinetic:       +222.170008
Potential:     -429.898476
External:        +0.000000
XC:            -445.511648
Entropy (-ST):   -1.263652
Local:          +13.403567
--------------------------
Free energy:   -641.100201
Extrapolated:  -640.468375

Fermi level: -5.03069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.90208    0.04811
  0   322     -4.85024    0.03140
  0   323     -4.84806    0.03082
  0   324     -4.84121    0.02904

  1   321     -5.14260    0.33503
  1   322     -5.12609    0.32085
  1   323     -5.09806    0.29437
  1   324     -5.05345    0.24740



Forces in eV/Ang:
  0 O    -0.00000    0.00691    0.77326
  1 Mo    0.00000   -0.01741   -3.06620
  2 Mo    0.00000   -0.00304    2.34869
  3 O     2.47458    0.00133   -0.42369
  4 O    -2.47458    0.00133   -0.42369
  5 O     0.00000   -0.01428    2.34640
  6 O     0.00000    0.00144   -3.01680
  7 Mo    0.00000   -0.16839   -0.17659
  8 Mo   -0.00000    0.05281   -0.20854
  9 O     2.62638    0.02423   -0.24233
 10 O    -2.62638    0.02423   -0.24233
 11 O     0.00000   -0.02239    2.22361
 12 O    -0.00000    0.04157    0.06944
 13 Mo    0.00000   -0.07357   -0.02385
 14 Mo   -0.00000    0.00858   -0.00078
 15 O     0.00014   -0.00112    0.00538
 16 O    -0.00014   -0.00112    0.00538
 17 O     0.00000   -0.24055    0.34020
 18 O     0.00000   -0.00445   -0.03378
 19 Mo    0.00000   -0.04088    0.04777
 20 Mo   -0.00000    0.15570   -1.11999
 21 O    -0.05131    0.12900    0.22115
 22 O     0.05131    0.12900    0.22115
 23 O    -0.00000    0.02320   -0.04746
 24 O     0.00000   -0.00053    0.77007
 25 Mo    0.00000   -0.01434   -3.10018
 26 Mo    0.00000   -0.00290    2.36096
 27 O     2.47797   -0.00047   -0.42505
 28 O    -2.47797   -0.00047   -0.42505
 29 O    -0.00000    0.01040    2.33177
 30 O     0.00000   -0.01631   -2.99713
 31 Mo   -0.00000    0.26070   -0.09184
 32 Mo    0.00000   -0.00514   -0.01146
 33 O     2.61359   -0.03060   -0.26289
 34 O    -2.61359   -0.03060   -0.26289
 35 O    -0.00000    0.03482    2.22159
 36 O     0.00000   -0.01980    0.07781
 37 Mo    0.00000   -0.08061   -0.07477
 38 Mo    0.00000   -0.00259   -0.02767
 39 O    -0.00942   -0.00330    0.00662
 40 O     0.00942   -0.00330    0.00662
 41 O    -0.00000    0.11388    0.39713
 42 O     0.00000   -0.03131    0.03257
 43 Mo   -0.00000    0.04394    0.05236
 44 Mo   -0.00000    2.08586    0.76396
 45 O    -0.23213   -0.06089    0.06346
 46 O     0.23213   -0.06089    0.06346
 47 O     0.00000   -0.09783    0.05979
 48 O     0.00000   -0.00291    0.76419
 49 Mo   -0.00000    0.01561   -3.09136
 50 Mo   -0.00000    0.00421    2.34414
 51 O     2.47296    0.00027   -0.42672
 52 O    -2.47296    0.00027   -0.42672
 53 O    -0.00000    0.02194    2.33991
 54 O    -0.00000    0.00531   -2.99736
 55 Mo    0.00000   -0.03280    0.12192
 56 Mo    0.00000   -0.02720   -0.05761
 57 O     2.60674    0.02945   -0.27173
 58 O    -2.60674    0.02945   -0.27173
 59 O     0.00000   -0.06474    2.44539
 60 O     0.00000   -0.01762    0.03732
 61 Mo   -0.00000    0.06119    0.04104
 62 Mo    0.00000   -0.00795    0.02159
 63 O    -0.00386   -0.00418    0.00175
 64 O     0.00386   -0.00418    0.00175
 65 O    -0.00000    0.19912   -0.11617
 66 O    -0.00000    0.03028   -0.03330
 67 Mo   -0.00000    0.15826    0.05708
 68 Mo    0.00000   -0.37177    0.18846
 69 O     0.52773    0.28798   -0.68760
 70 O    -0.52773    0.28798   -0.68760
 71 O     0.00000   -0.09651   -0.11128
 72 O     0.00000   -0.21288    0.56888
 73 N    -0.00000    0.54487    0.74984
 74 O    -0.00000    0.09929   -1.19256
 75 N     0.00000   -2.95349    0.10089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    2.966169   27.160029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.636340   26.021374    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.840131   24.575984    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.674291   24.881819    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:40:44  -2.30   +inf  -640.588700    4      1      
iter:   2  07:43:08  -2.61  -2.63  -642.662919    3      1      
iter:   3  07:45:31  -2.99  -1.92  -640.498940    4      1      
iter:   4  07:47:56  -3.40  -2.98  -640.484466    3      1      
iter:   5  07:50:18  -3.88  -3.57  -640.482828    3      1      
iter:   6  07:52:42  -4.07  -3.82  -640.482105    3      1      
iter:   7  07:55:05  -4.38  -3.87  -640.481292    3      1      
iter:   8  07:57:30  -4.58  -3.98  -640.483627    2      1      
iter:   9  07:59:55  -4.86  -3.68  -640.480610    2      1      
iter:  10  08:02:19  -5.02  -3.83  -640.481299    2      1      
iter:  11  08:04:43  -5.37  -4.12  -640.481761    3      1      
iter:  12  08:07:07  -5.68  -4.20  -640.481506    2      1      
iter:  13  08:09:31  -6.03  -4.48  -640.481297    2      1      
iter:  14  08:11:55  -6.20  -4.53  -640.481578    2      1      
iter:  15  08:14:19  -6.38  -4.61  -640.481046    2      1      
iter:  16  08:16:43  -6.78  -4.30  -640.481452    2      1      
iter:  17  08:19:08  -7.18  -4.93  -640.481375    2      1      
iter:  18  08:21:32  -7.09  -4.80  -640.481522    2      1      
iter:  19  08:23:56  -7.44  -4.85  -640.481436    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243725, -45.494827, -0.175653) |e|*Ang

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

Kinetic:       +221.996497
Potential:     -429.768466
External:        +0.000000
XC:            -445.483295
Entropy (-ST):   -1.263596
Local:          +13.405626
--------------------------
Free energy:   -641.113233
Extrapolated:  -640.481436

Fermi level: -5.02598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89702    0.04798
  0   322     -4.84563    0.03143
  0   323     -4.84326    0.03079
  0   324     -4.83865    0.02959

  1   321     -5.13782    0.33497
  1   322     -5.12110    0.32060
  1   323     -5.09353    0.29454
  1   324     -5.04909    0.24778



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77327
  1 Mo    0.00000   -0.01735   -3.06608
  2 Mo    0.00000   -0.00311    2.34832
  3 O     2.47400    0.00124   -0.42411
  4 O    -2.47400    0.00124   -0.42411
  5 O     0.00000   -0.01426    2.34551
  6 O     0.00000    0.00140   -3.01708
  7 Mo    0.00000   -0.16840   -0.17729
  8 Mo   -0.00000    0.05283   -0.20963
  9 O     2.62610    0.02423   -0.24282
 10 O    -2.62610    0.02423   -0.24282
 11 O     0.00000   -0.02233    2.22310
 12 O    -0.00000    0.04193    0.06967
 13 Mo    0.00000   -0.07246   -0.02476
 14 Mo   -0.00000    0.00842   -0.00073
 15 O     0.00019   -0.00116    0.00529
 16 O    -0.00019   -0.00116    0.00529
 17 O     0.00000   -0.24045    0.34180
 18 O     0.00000   -0.00432   -0.03419
 19 Mo    0.00000   -0.03968    0.04802
 20 Mo   -0.00000    0.15066   -1.11672
 21 O    -0.05094    0.12843    0.21981
 22 O     0.05094    0.12843    0.21981
 23 O    -0.00000    0.02257   -0.04811
 24 O     0.00000   -0.00046    0.77014
 25 Mo    0.00000   -0.01451   -3.09997
 26 Mo    0.00000   -0.00287    2.36055
 27 O     2.47749   -0.00047   -0.42545
 28 O    -2.47749   -0.00047   -0.42545
 29 O    -0.00000    0.01047    2.33105
 30 O     0.00000   -0.01626   -2.99745
 31 Mo   -0.00000    0.26070   -0.09247
 32 Mo    0.00000   -0.00494   -0.01225
 33 O     2.61328   -0.03062   -0.26338
 34 O    -2.61328   -0.03062   -0.26338
 35 O    -0.00000    0.03483    2.22135
 36 O     0.00000   -0.01966    0.07810
 37 Mo    0.00000   -0.08298   -0.07634
 38 Mo    0.00000   -0.00243   -0.02816
 39 O    -0.00942   -0.00316    0.00681
 40 O     0.00942   -0.00316    0.00681
 41 O    -0.00000    0.11354    0.40059
 42 O     0.00000   -0.03155    0.03249
 43 Mo   -0.00000    0.04343    0.05200
 44 Mo   -0.00000    2.10082    0.78350
 45 O    -0.23425   -0.06220    0.06874
 46 O     0.23425   -0.06220    0.06874
 47 O     0.00000   -0.09940    0.06077
 48 O     0.00000   -0.00292    0.76430
 49 Mo   -0.00000    0.01571   -3.09129
 50 Mo   -0.00000    0.00425    2.34369
 51 O     2.47238    0.00036   -0.42714
 52 O    -2.47238    0.00036   -0.42714
 53 O    -0.00000    0.02187    2.33898
 54 O    -0.00000    0.00532   -2.99773
 55 Mo    0.00000   -0.03279    0.12125
 56 Mo    0.00000   -0.02743   -0.05862
 57 O     2.60656    0.02947   -0.27224
 58 O    -2.60656    0.02947   -0.27224
 59 O     0.00000   -0.06472    2.44521
 60 O     0.00000   -0.01801    0.03727
 61 Mo   -0.00000    0.06272    0.04212
 62 Mo    0.00000   -0.00803    0.02122
 63 O    -0.00381   -0.00426    0.00193
 64 O     0.00381   -0.00426    0.00193
 65 O    -0.00000    0.20044   -0.11841
 66 O    -0.00000    0.03077   -0.03322
 67 Mo   -0.00000    0.16069    0.05433
 68 Mo    0.00000   -0.37620    0.19281
 69 O     0.54542    0.29515   -0.70159
 70 O    -0.54542    0.29515   -0.70159
 71 O     0.00000   -0.09722   -0.11196
 72 O     0.00000   -0.27410    0.63280
 73 N    -0.00000    0.58403    0.65170
 74 O     0.00000   -0.01056   -1.17156
 75 N     0.00000   -2.90889    0.16435

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.003745   27.158760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.655421   26.026015    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.844493   24.573412    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.672203   24.885567    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:34  -2.33   +inf  -640.500553    3      1      
iter:   2  08:33:57  -3.13  -3.32  -640.521107    3      1      
iter:   3  08:36:21  -3.56  -2.80  -640.505177    3      1      
iter:   4  08:38:45  -3.89  -3.23  -640.497573    3      1      
iter:   5  08:41:09  -3.96  -3.59  -640.495444    3      1      
iter:   6  08:43:32  -4.36  -3.89  -640.496273    3      1      
iter:   7  08:45:57  -4.49  -3.89  -640.494738    3      1      
iter:   8  08:48:20  -4.57  -3.97  -640.495596    3      1      
iter:   9  08:50:44  -5.03  -4.28  -640.495418    2      1      
iter:  10  08:53:07  -5.41  -4.38  -640.495150    2      1      
iter:  11  08:55:30  -5.75  -4.15  -640.495627    2      1      
iter:  12  08:57:51  -6.11  -4.44  -640.495102    2      1      
iter:  13  09:00:12  -6.18  -4.32  -640.495415    2      1      
iter:  14  09:02:31  -6.40  -4.72  -640.495288    2      1      
iter:  15  09:04:49  -6.90  -4.64  -640.495433    2      1      
iter:  16  09:07:06  -6.96  -5.04  -640.495456    2      1      
iter:  17  09:09:24  -7.37  -5.02  -640.495305    2      1      
iter:  18  09:11:43  -7.31  -4.70  -640.495559    2      1      
iter:  19  09:14:03  -7.92  -4.82  -640.495428    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243740, -45.495418, -0.171225) |e|*Ang

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

Kinetic:       +221.919594
Potential:     -429.718268
External:        +0.000000
XC:            -445.469356
Entropy (-ST):   -1.263569
Local:          +13.404387
--------------------------
Free energy:   -641.127212
Extrapolated:  -640.495428

Fermi level: -5.02193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89297    0.04798
  0   322     -4.84154    0.03142
  0   323     -4.83907    0.03076
  0   324     -4.83593    0.02993

  1   321     -5.13370    0.33492
  1   322     -5.11703    0.32059
  1   323     -5.08941    0.29448
  1   324     -5.04494    0.24769



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.77273
  1 Mo    0.00000   -0.01728   -3.06670
  2 Mo    0.00000   -0.00309    2.34762
  3 O     2.47395    0.00126   -0.42428
  4 O    -2.47395    0.00126   -0.42428
  5 O     0.00000   -0.01420    2.34584
  6 O     0.00000    0.00140   -3.01640
  7 Mo    0.00000   -0.16843   -0.17734
  8 Mo   -0.00000    0.05282   -0.20989
  9 O     2.62589    0.02420   -0.24278
 10 O    -2.62589    0.02420   -0.24278
 11 O     0.00000   -0.02232    2.22267
 12 O    -0.00000    0.04195    0.06922
 13 Mo    0.00000   -0.07188   -0.02623
 14 Mo   -0.00000    0.00836   -0.00183
 15 O     0.00048   -0.00115    0.00437
 16 O    -0.00048   -0.00115    0.00437
 17 O     0.00000   -0.24024    0.34290
 18 O     0.00000   -0.00408   -0.03470
 19 Mo    0.00000   -0.03859    0.05147
 20 Mo   -0.00000    0.14805   -1.10846
 21 O    -0.05172    0.12794    0.22003
 22 O     0.05172    0.12794    0.22003
 23 O    -0.00000    0.02183   -0.04783
 24 O     0.00000   -0.00047    0.76965
 25 Mo    0.00000   -0.01459   -3.10060
 26 Mo    0.00000   -0.00289    2.35980
 27 O     2.47742   -0.00046   -0.42565
 28 O    -2.47742   -0.00046   -0.42565
 29 O    -0.00000    0.01047    2.33142
 30 O     0.00000   -0.01628   -2.99680
 31 Mo   -0.00000    0.26070   -0.09252
 32 Mo    0.00000   -0.00485   -0.01236
 33 O     2.61308   -0.03060   -0.26337
 34 O    -2.61308   -0.03060   -0.26337
 35 O    -0.00000    0.03484    2.22104
 36 O     0.00000   -0.01962    0.07779
 37 Mo    0.00000   -0.08388   -0.07788
 38 Mo    0.00000   -0.00228   -0.02866
 39 O    -0.00926   -0.00315    0.00589
 40 O     0.00926   -0.00315    0.00589
 41 O    -0.00000    0.11313    0.40018
 42 O     0.00000   -0.03141    0.03144
 43 Mo   -0.00000    0.04282    0.05394
 44 Mo   -0.00000    2.10351    0.78282
 45 O    -0.23571   -0.06383    0.07529
 46 O     0.23571   -0.06383    0.07529
 47 O     0.00000   -0.10036    0.06309
 48 O     0.00000   -0.00296    0.76379
 49 Mo   -0.00000    0.01572   -3.09195
 50 Mo   -0.00000    0.00424    2.34298
 51 O     2.47232    0.00033   -0.42733
 52 O    -2.47232    0.00033   -0.42733
 53 O    -0.00000    0.02182    2.33939
 54 O    -0.00000    0.00535   -2.99704
 55 Mo    0.00000   -0.03278    0.12116
 56 Mo    0.00000   -0.02748   -0.05895
 57 O     2.60640    0.02949   -0.27224
 58 O    -2.60640    0.02949   -0.27224
 59 O     0.00000   -0.06472    2.44507
 60 O     0.00000   -0.01807    0.03681
 61 Mo   -0.00000    0.06310    0.04246
 62 Mo    0.00000   -0.00822    0.02019
 63 O    -0.00389   -0.00424    0.00099
 64 O     0.00389   -0.00424    0.00099
 65 O    -0.00000    0.20082   -0.12009
 66 O    -0.00000    0.03077   -0.03337
 67 Mo   -0.00000    0.16272    0.05456
 68 Mo    0.00000   -0.37751    0.19742
 69 O     0.55613    0.29976   -0.71006
 70 O    -0.55613    0.29976   -0.71006
 71 O     0.00000   -0.09787   -0.11084
 72 O     0.00000   -0.22375    0.64219
 73 N    -0.00000    0.54951    0.54526
 74 O     0.00000   -0.04687   -1.15664
 75 N     0.00000   -2.87997    0.23333

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.039747   27.159190    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.674154   26.031726    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.847456   24.570715    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.671094   24.890825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:24:02  -2.36   +inf  -640.513908    3      1      
iter:   2  09:26:26  -3.16  -3.33  -640.526692    3      1      
iter:   3  09:28:50  -3.58  -2.85  -640.523860    3      1      
iter:   4  09:31:15  -3.87  -3.11  -640.510738    3      1      
iter:   5  09:33:39  -3.91  -3.43  -640.507721    3      1      
iter:   6  09:36:03  -4.45  -3.82  -640.508858    2      1      
iter:   7  09:38:27  -4.58  -3.86  -640.507088    3      1      
iter:   8  09:40:51  -4.57  -3.92  -640.507916    3      1      
iter:   9  09:43:14  -5.06  -4.28  -640.507892    2      1      
iter:  10  09:45:38  -5.41  -4.28  -640.507591    3      1      
iter:  11  09:48:02  -5.75  -4.22  -640.507952    2      1      
iter:  12  09:50:25  -6.10  -4.52  -640.507333    2      1      
iter:  13  09:52:49  -6.21  -4.19  -640.507817    2      1      
iter:  14  09:55:13  -6.43  -4.71  -640.507702    2      1      
iter:  15  09:57:37  -6.87  -4.72  -640.507796    2      1      
iter:  16  10:00:00  -7.09  -5.02  -640.507836    2      1      
iter:  17  10:02:23  -7.37  -5.08  -640.507663    2      1      
iter:  18  10:04:47  -7.33  -4.64  -640.507914    2      1      
iter:  19  10:07:11  -7.94  -4.93  -640.507823    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243718, -45.494602, -0.168403) |e|*Ang

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

Kinetic:       +221.877475
Potential:     -429.699608
External:        +0.000000
XC:            -445.458243
Entropy (-ST):   -1.263399
Local:          +13.404252
--------------------------
Free energy:   -641.139522
Extrapolated:  -640.507823

Fermi level: -5.01922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.89024    0.04797
  0   322     -4.83877    0.03140
  0   323     -4.83618    0.03071
  0   324     -4.83433    0.03022

  1   321     -5.13097    0.33490
  1   322     -5.11431    0.32058
  1   323     -5.08672    0.29450
  1   324     -5.04208    0.24751



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.77273
  1 Mo    0.00000   -0.01725   -3.06664
  2 Mo    0.00000   -0.00308    2.34768
  3 O     2.47391    0.00126   -0.42425
  4 O    -2.47391    0.00126   -0.42425
  5 O     0.00000   -0.01417    2.34578
  6 O     0.00000    0.00140   -3.01648
  7 Mo    0.00000   -0.16847   -0.17748
  8 Mo   -0.00000    0.05284   -0.20990
  9 O     2.62586    0.02419   -0.24284
 10 O    -2.62586    0.02419   -0.24284
 11 O     0.00000   -0.02229    2.22235
 12 O    -0.00000    0.04198    0.06886
 13 Mo    0.00000   -0.07191   -0.02659
 14 Mo   -0.00000    0.00818   -0.00159
 15 O     0.00057   -0.00117    0.00426
 16 O    -0.00057   -0.00117    0.00426
 17 O     0.00000   -0.23935    0.34639
 18 O     0.00000   -0.00393   -0.03485
 19 Mo    0.00000   -0.03728    0.05216
 20 Mo   -0.00000    0.14559   -1.10784
 21 O    -0.05163    0.12712    0.21849
 22 O     0.05163    0.12712    0.21849
 23 O    -0.00000    0.02091   -0.04953
 24 O     0.00000   -0.00047    0.76967
 25 Mo    0.00000   -0.01467   -3.10056
 26 Mo    0.00000   -0.00289    2.35987
 27 O     2.47740   -0.00046   -0.42563
 28 O    -2.47740   -0.00046   -0.42563
 29 O    -0.00000    0.01047    2.33138
 30 O     0.00000   -0.01628   -2.99683
 31 Mo   -0.00000    0.26072   -0.09261
 32 Mo    0.00000   -0.00479   -0.01233
 33 O     2.61309   -0.03060   -0.26346
 34 O    -2.61309   -0.03060   -0.26346
 35 O    -0.00000    0.03486    2.22084
 36 O     0.00000   -0.01962    0.07760
 37 Mo    0.00000   -0.08414   -0.07813
 38 Mo    0.00000   -0.00230   -0.02813
 39 O    -0.00927   -0.00314    0.00585
 40 O     0.00927   -0.00314    0.00585
 41 O    -0.00000    0.11244    0.39918
 42 O     0.00000   -0.03139    0.03061
 43 Mo   -0.00000    0.04191    0.05313
 44 Mo   -0.00000    2.09722    0.76106
 45 O    -0.23721   -0.06511    0.08003
 46 O     0.23721   -0.06511    0.08003
 47 O     0.00000   -0.10071    0.06343
 48 O     0.00000   -0.00296    0.76380
 49 Mo   -0.00000    0.01576   -3.09193
 50 Mo   -0.00000    0.00424    2.34304
 51 O     2.47229    0.00033   -0.42730
 52 O    -2.47229    0.00033   -0.42730
 53 O    -0.00000    0.02179    2.33936
 54 O    -0.00000    0.00535   -2.99705
 55 Mo    0.00000   -0.03276    0.12102
 56 Mo    0.00000   -0.02751   -0.05912
 57 O     2.60644    0.02950   -0.27231
 58 O    -2.60644    0.02950   -0.27231
 59 O     0.00000   -0.06474    2.44502
 60 O     0.00000   -0.01810    0.03676
 61 Mo   -0.00000    0.06339    0.04347
 62 Mo    0.00000   -0.00812    0.02015
 63 O    -0.00378   -0.00417    0.00088
 64 O     0.00378   -0.00417    0.00088
 65 O    -0.00000    0.20109   -0.12080
 66 O    -0.00000    0.03101   -0.03340
 67 Mo   -0.00000    0.16486    0.05329
 68 Mo    0.00000   -0.37901    0.19767
 69 O     0.56523    0.30397   -0.71697
 70 O    -0.56523    0.30397   -0.71697
 71 O     0.00000   -0.09868   -0.11166
 72 O     0.00000   -0.24676    0.60274
 73 N    -0.00000    0.57971    0.55358
 74 O     0.00000   -0.06599   -1.12560
 75 N     0.00000   -2.84546    0.25083

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.072882   27.157922    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.696979   26.035692    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.845783   24.568542    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.670084   24.894894    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:49  -2.37   +inf  -640.518637    3      1      
iter:   2  10:17:12  -3.15  -3.35  -640.587910    3      1      
iter:   3  10:19:35  -3.62  -2.75  -640.520330    3      1      
iter:   4  10:21:58  -3.85  -3.72  -640.520007    3      1      
iter:   5  10:24:22  -4.12  -3.75  -640.521465    3      1      
iter:   6  10:26:46  -4.45  -3.60  -640.520129    3      1      
iter:   7  10:29:10  -4.51  -3.97  -640.519503    2      1      
iter:   8  10:31:34  -4.67  -4.30  -640.520666    2      1      
iter:   9  10:33:57  -5.14  -3.95  -640.518697    2      1      
iter:  10  10:36:20  -5.52  -3.91  -640.519726    2      1      
iter:  11  10:38:43  -5.97  -4.46  -640.519518    2      1      
iter:  12  10:41:07  -6.14  -4.65  -640.519789    2      1      
iter:  13  10:43:30  -6.39  -4.56  -640.519464    2      1      
iter:  14  10:45:54  -6.89  -4.70  -640.519518    2      1      
iter:  15  10:48:17  -6.92  -4.74  -640.519875    2      1      
iter:  16  10:50:40  -7.03  -4.40  -640.519550    2      1      
iter:  17  10:53:03  -7.39  -5.10  -640.519597    2      1      
iter:  18  10:55:26  -7.61  -5.24  -640.519563    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243651, -45.493681, -0.157773) |e|*Ang

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

Kinetic:       +222.204683
Potential:     -429.959760
External:        +0.000000
XC:            -445.534492
Entropy (-ST):   -1.263168
Local:          +13.401590
--------------------------
Free energy:   -641.151147
Extrapolated:  -640.519563

Fermi level: -5.00880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.87990    0.04801
  0   322     -4.82831    0.03139
  0   323     -4.82552    0.03065
  0   324     -4.82389    0.03022

  1   321     -5.12054    0.33489
  1   322     -5.10394    0.32061
  1   323     -5.07628    0.29447
  1   324     -5.03143    0.24726



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77235
  1 Mo    0.00000   -0.01726   -3.06560
  2 Mo    0.00000   -0.00307    2.34839
  3 O     2.47425    0.00126   -0.42412
  4 O    -2.47425    0.00126   -0.42412
  5 O     0.00000   -0.01416    2.34561
  6 O     0.00000    0.00141   -3.01640
  7 Mo    0.00000   -0.16849   -0.17751
  8 Mo   -0.00000    0.05287   -0.20960
  9 O     2.62582    0.02416   -0.24285
 10 O    -2.62582    0.02416   -0.24285
 11 O     0.00000   -0.02227    2.22243
 12 O    -0.00000    0.04186    0.06854
 13 Mo    0.00000   -0.07235   -0.02660
 14 Mo    0.00000    0.00804   -0.00138
 15 O     0.00056   -0.00116    0.00458
 16 O    -0.00056   -0.00116    0.00458
 17 O     0.00000   -0.23865    0.35037
 18 O     0.00000   -0.00377   -0.03464
 19 Mo    0.00000   -0.03652    0.05208
 20 Mo   -0.00000    0.14496   -1.11069
 21 O    -0.05144    0.12641    0.21795
 22 O     0.05144    0.12641    0.21795
 23 O    -0.00000    0.02054   -0.04840
 24 O     0.00000   -0.00048    0.76930
 25 Mo    0.00000   -0.01465   -3.09953
 26 Mo    0.00000   -0.00289    2.36059
 27 O     2.47773   -0.00045   -0.42550
 28 O    -2.47773   -0.00045   -0.42550
 29 O    -0.00000    0.01046    2.33121
 30 O     0.00000   -0.01630   -2.99673
 31 Mo   -0.00000    0.26072   -0.09263
 32 Mo    0.00000   -0.00479   -0.01214
 33 O     2.61312   -0.03060   -0.26345
 34 O    -2.61312   -0.03060   -0.26345
 35 O    -0.00000    0.03490    2.22086
 36 O     0.00000   -0.01972    0.07749
 37 Mo    0.00000   -0.08307   -0.07777
 38 Mo    0.00000   -0.00234   -0.02736
 39 O    -0.00944   -0.00317    0.00617
 40 O     0.00944   -0.00317    0.00617
 41 O    -0.00000    0.11168    0.39504
 42 O     0.00000   -0.03105    0.03059
 43 Mo   -0.00000    0.04127    0.05129
 44 Mo   -0.00000    2.07445    0.70104
 45 O    -0.23732   -0.06701    0.08390
 46 O     0.23732   -0.06701    0.08390
 47 O     0.00000   -0.10196    0.06649
 48 O     0.00000   -0.00297    0.76342
 49 Mo   -0.00000    0.01575   -3.09088
 50 Mo   -0.00000    0.00422    2.34375
 51 O     2.47260    0.00032   -0.42717
 52 O    -2.47260    0.00032   -0.42717
 53 O    -0.00000    0.02177    2.33923
 54 O    -0.00000    0.00537   -2.99693
 55 Mo    0.00000   -0.03274    0.12097
 56 Mo    0.00000   -0.02748   -0.05907
 57 O     2.60642    0.02951   -0.27232
 58 O    -2.60642    0.02951   -0.27232
 59 O     0.00000   -0.06477    2.44519
 60 O     0.00000   -0.01790    0.03685
 61 Mo   -0.00000    0.06255    0.04421
 62 Mo    0.00000   -0.00807    0.02044
 63 O    -0.00388   -0.00407    0.00106
 64 O     0.00388   -0.00407    0.00106
 65 O    -0.00000    0.20089   -0.12014
 66 O    -0.00000    0.03097   -0.03299
 67 Mo   -0.00000    0.16703    0.04937
 68 Mo    0.00000   -0.37808    0.19440
 69 O     0.56930    0.30698   -0.71841
 70 O    -0.56930    0.30698   -0.71841
 71 O     0.00000   -0.09869   -0.10989
 72 O     0.00000   -0.18152    0.75418
 73 N    -0.00000    0.44367    0.31895
 74 O     0.00000   -0.00816   -1.08028
 75 N     0.00000   -2.83179    0.31018

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.068747   27.161409    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.698655   26.036045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.843330   24.568769    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.672500   24.896156    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:11  -3.82   +inf  -640.520042    3      1      
iter:   2  11:07:36  -4.39  -3.60  -640.521723    3      1      
iter:   3  11:09:59  -4.63  -3.03  -640.518982    3      1      
iter:   4  11:12:22  -4.78  -3.73  -640.516946    3      1      
iter:   5  11:14:45  -4.88  -3.69  -640.517244    3      1      
iter:   6  11:17:08  -5.65  -4.40  -640.517048    2      1      
iter:   7  11:19:32  -5.78  -4.63  -640.517022    2      1      
iter:   8  11:21:56  -5.83  -4.73  -640.516690    2      1      
iter:   9  11:24:19  -6.18  -4.38  -640.517692    2      1      
iter:  10  11:26:43  -6.50  -4.18  -640.516931    2      1      
iter:  11  11:29:06  -6.88  -4.62  -640.517124    2      1      
iter:  12  11:31:29  -7.26  -4.84  -640.517031    2      1      
iter:  13  11:33:53  -7.29  -5.22  -640.517036    2      1      
iter:  14  11:36:17  -7.45  -5.32  -640.517012    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243626, -45.493189, -0.159183) |e|*Ang

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

Kinetic:       +222.315340
Potential:     -430.045596
External:        +0.000000
XC:            -445.555188
Entropy (-ST):   -1.263028
Local:          +13.399945
--------------------------
Free energy:   -641.148526
Extrapolated:  -640.517012

Fermi level: -5.01022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.88136    0.04802
  0   322     -4.82974    0.03139
  0   323     -4.82693    0.03064
  0   324     -4.82431    0.02996

  1   321     -5.12202    0.33494
  1   322     -5.10541    0.32067
  1   323     -5.07774    0.29452
  1   324     -5.03287    0.24728



Forces in eV/Ang:
  0 O    -0.00000    0.00690    0.77231
  1 Mo    0.00000   -0.01731   -3.06596
  2 Mo    0.00000   -0.00306    2.34827
  3 O     2.47415    0.00126   -0.42404
  4 O    -2.47415    0.00126   -0.42404
  5 O     0.00000   -0.01418    2.34592
  6 O     0.00000    0.00142   -3.01656
  7 Mo    0.00000   -0.16849   -0.17742
  8 Mo   -0.00000    0.05287   -0.20938
  9 O     2.62593    0.02416   -0.24280
 10 O    -2.62593    0.02416   -0.24280
 11 O     0.00000   -0.02227    2.22259
 12 O    -0.00000    0.04180    0.06848
 13 Mo    0.00000   -0.07281   -0.02566
 14 Mo    0.00000    0.00799   -0.00131
 15 O     0.00049   -0.00113    0.00465
 16 O    -0.00049   -0.00113    0.00465
 17 O     0.00000   -0.23829    0.35043
 18 O     0.00000   -0.00386   -0.03501
 19 Mo    0.00000   -0.03691    0.05227
 20 Mo   -0.00000    0.14484   -1.11533
 21 O    -0.05161    0.12656    0.21863
 22 O     0.05161    0.12656    0.21863
 23 O    -0.00000    0.02045   -0.04708
 24 O     0.00000   -0.00048    0.76922
 25 Mo    0.00000   -0.01457   -3.09991
 26 Mo    0.00000   -0.00288    2.36044
 27 O     2.47761   -0.00043   -0.42542
 28 O    -2.47761   -0.00043   -0.42542
 29 O    -0.00000    0.01045    2.33146
 30 O     0.00000   -0.01629   -2.99689
 31 Mo   -0.00000    0.26071   -0.09255
 32 Mo    0.00000   -0.00484   -0.01206
 33 O     2.61327   -0.03060   -0.26339
 34 O    -2.61327   -0.03060   -0.26339
 35 O    -0.00000    0.03491    2.22095
 36 O     0.00000   -0.01981    0.07744
 37 Mo    0.00000   -0.08220   -0.07724
 38 Mo    0.00000   -0.00232   -0.02741
 39 O    -0.00952   -0.00322    0.00621
 40 O     0.00952   -0.00322    0.00621
 41 O    -0.00000    0.11171    0.39365
 42 O     0.00000   -0.03104    0.03061
 43 Mo   -0.00000    0.04132    0.05091
 44 Mo   -0.00000    2.06598    0.67102
 45 O    -0.23828   -0.06780    0.08550
 46 O     0.23828   -0.06780    0.08550
 47 O     0.00000   -0.10233    0.06676
 48 O     0.00000   -0.00298    0.76335
 49 Mo   -0.00000    0.01572   -3.09123
 50 Mo   -0.00000    0.00420    2.34361
 51 O     2.47247    0.00031   -0.42709
 52 O    -2.47247    0.00031   -0.42709
 53 O    -0.00000    0.02178    2.33952
 54 O    -0.00000    0.00534   -2.99707
 55 Mo    0.00000   -0.03274    0.12107
 56 Mo    0.00000   -0.02740   -0.05897
 57 O     2.60651    0.02952   -0.27225
 58 O    -2.60651    0.02952   -0.27225
 59 O     0.00000   -0.06478    2.44526
 60 O     0.00000   -0.01776    0.03697
 61 Mo   -0.00000    0.06214    0.04404
 62 Mo    0.00000   -0.00807    0.02044
 63 O    -0.00392   -0.00404    0.00106
 64 O     0.00392   -0.00404    0.00106
 65 O    -0.00000    0.20062   -0.11972
 66 O    -0.00000    0.03097   -0.03316
 67 Mo   -0.00000    0.16721    0.04884
 68 Mo    0.00000   -0.37714    0.19236
 69 O     0.56603    0.30625   -0.71586
 70 O    -0.56603    0.30625   -0.71586
 71 O     0.00000   -0.09824   -0.10911
 72 O     0.00000   -0.20786    0.65579
 73 N    -0.00000    0.46222    0.47557
 74 O    -0.00000    0.04285   -1.07442
 75 N     0.00000   -2.85926    0.23528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.081304   27.172393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.718757   26.043206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.844308   24.566872    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.678751   24.904462    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:47:08  -2.62   +inf  -640.542915    4      1      
iter:   2  11:49:29  -3.22  -3.02  -640.724736    3      1      
iter:   3  11:51:48  -3.60  -2.41  -640.531630    3      1      
iter:   4  11:54:05  -3.79  -3.16  -640.525451    3      1      
iter:   5  11:56:22  -3.82  -3.32  -640.518475    3      1      
iter:   6  11:58:40  -4.53  -3.91  -640.519326    2      1      
iter:   7  12:01:00  -4.66  -3.94  -640.517876    2      1      
iter:   8  12:03:21  -4.73  -3.93  -640.519802    2      1      
iter:   9  12:05:40  -5.06  -3.85  -640.518144    3      1      
iter:  10  12:07:59  -5.40  -4.12  -640.518467    2      1      
iter:  11  12:10:17  -5.86  -4.44  -640.518374    2      1      
iter:  12  12:12:34  -6.12  -4.37  -640.518256    2      1      
iter:  13  12:14:52  -6.05  -4.26  -640.518505    2      1      
iter:  14  12:17:11  -6.57  -4.66  -640.518275    2      1      
iter:  15  12:19:29  -6.73  -4.44  -640.518802    2      1      
iter:  16  12:21:48  -6.71  -4.46  -640.518551    2      1      
iter:  17  12:24:06  -7.08  -4.91  -640.518659    2      1      
iter:  18  12:26:11  -7.37  -4.65  -640.518571    2      1      
iter:  19  12:28:11  -7.68  -4.89  -640.518545    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243588, -45.493310, -0.154114) |e|*Ang

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

Kinetic:       +222.373583
Potential:     -430.092335
External:        +0.000000
XC:            -445.569047
Entropy (-ST):   -1.262624
Local:          +13.400566
--------------------------
Free energy:   -641.149857
Extrapolated:  -640.518545

Fermi level: -5.00550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   321     -4.87643    0.04794
  0   322     -4.82512    0.03142
  0   323     -4.82217    0.03063
  0   324     -4.81785    0.02951

  1   321     -5.11738    0.33500
  1   322     -5.10060    0.32058
  1   323     -5.07333    0.29482
  1   324     -5.02845    0.24761



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.77238
  1 Mo    0.00000   -0.01733   -3.06598
  2 Mo    0.00000   -0.00309    2.34786
  3 O     2.47386    0.00127   -0.42419
  4 O    -2.47386    0.00127   -0.42419
  5 O     0.00000   -0.01419    2.34579
  6 O     0.00000    0.00143   -3.01644
  7 Mo    0.00000   -0.16847   -0.17752
  8 Mo   -0.00000    0.05295   -0.20985
  9 O     2.62576    0.02415   -0.24280
 10 O    -2.62576    0.02415   -0.24280
 11 O     0.00000   -0.02223    2.22263
 12 O    -0.00000    0.04197    0.06850
 13 Mo    0.00000   -0.07371   -0.02472
 14 Mo    0.00000    0.00792   -0.00145
 15 O     0.00063   -0.00106    0.00428
 16 O    -0.00063   -0.00106    0.00428
 17 O     0.00000   -0.23544    0.35388
 18 O     0.00000   -0.00374   -0.03482
 19 Mo    0.00000   -0.03683    0.05078
 20 Mo   -0.00000    0.13710   -1.13471
 21 O    -0.05135    0.12624    0.21846
 22 O     0.05135    0.12624    0.21846
 23 O    -0.00000    0.01945   -0.04641
 24 O     0.00000   -0.00050    0.76924
 25 Mo    0.00000   -0.01449   -3.09992
 26 Mo    0.00000   -0.00289    2.36006
 27 O     2.47736   -0.00047   -0.42558
 28 O    -2.47736   -0.00047   -0.42558
 29 O    -0.00000    0.01041    2.33136
 30 O     0.00000   -0.01625   -2.99677
 31 Mo   -0.00000    0.26064   -0.09261
 32 Mo    0.00000   -0.00487   -0.01258
 33 O     2.61319   -0.03062   -0.26338
 34 O    -2.61319   -0.03062   -0.26338
 35 O    -0.00000    0.03491    2.22081
 36 O     0.00000   -0.02004    0.07783
 37 Mo    0.00000   -0.08158   -0.07793
 38 Mo    0.00000   -0.00215   -0.02780
 39 O    -0.00935   -0.00320    0.00621
 40 O     0.00935   -0.00320    0.00621
 41 O    -0.00000    0.11111    0.39339
 42 O     0.00000   -0.03140    0.03146
 43 Mo   -0.00000    0.04197    0.04694
 44 Mo   -0.00000    2.06398    0.63246
 45 O    -0.24221   -0.07041    0.09391
 46 O     0.24221   -0.07041    0.09391
 47 O     0.00000   -0.10419    0.06901
 48 O     0.00000   -0.00295    0.76341
 49 Mo   -0.00000    0.01570   -3.09121
 50 Mo   -0.00000    0.00424    2.34319
 51 O     2.47223    0.00033   -0.42724
 52 O    -2.47223    0.00033   -0.42724
 53 O    -0.00000    0.02180    2.33941
 54 O    -0.00000    0.00528   -2.99691
 55 Mo    0.00000   -0.03270    0.12097
 56 Mo    0.00000   -0.02738   -0.05974
 57 O     2.60638    0.02955   -0.27223
 58 O    -2.60638    0.02955   -0.27223
 59 O     0.00000   -0.06478    2.44529
 60 O     0.00000   -0.01757    0.03749
 61 Mo   -0.00000    0.06249    0.04396
 62 Mo    0.00000   -0.00830    0.02030
 63 O    -0.00364   -0.00406    0.00093
 64 O     0.00364   -0.00406    0.00093
 65 O    -0.00000    0.20091   -0.12020
 66 O    -0.00000    0.03136   -0.03249
 67 Mo   -0.00000    0.16906    0.04322
 68 Mo    0.00000   -0.38179    0.19082
 69 O     0.57124    0.30895   -0.71950
 70 O    -0.57124    0.30895   -0.71950
 71 O     0.00000   -0.09790   -0.10890
 72 O     0.00000   -0.21827    0.46390
 73 N    -0.00000    0.32368    0.62067
 74 O    -0.00000    0.08674   -1.06030
 75 N     0.00000   -2.83500    0.27999

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                  O                
                                   
            O     NO               
                  N                
          OMo   O   Mo O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.384794   17.529358    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.033468   19.006728    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.396297   19.018039    ( 0.0000,  0.0000,  0.0000)
  15 O      1.496929   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  16 O      5.480674   -0.000042   19.028952    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.385392   20.574779    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.405865   20.962061    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.206146   22.571995    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.296822   22.481920    ( 0.0000,  0.0000,  0.0000)
  21 O      5.040217   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  22 O      1.937386   -0.004505   22.517635    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.458871   24.074068    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.156923   17.525773    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.810243   19.093964    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.198899   19.159766    ( 0.0000,  0.0000,  0.0000)
  39 O      1.500372    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  40 O      5.477231    2.776307   19.024944    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.156612   20.534901    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.167276   21.078965    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.634496   22.555797    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.131994   22.981597    ( 0.0000,  0.0000,  0.0000)
  45 O      4.933742    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043861    2.741524   22.549814    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.184777   23.832779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.931324   17.533160    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.488657   19.062055    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.881553   19.112488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527348    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  64 O      5.450255    5.538988   19.048662    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.946823   20.542732    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.860923   21.119256    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.646643   22.778886    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.018368   22.388326    ( 0.0000,  0.0000,  0.0000)
  69 O      4.920790    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.056813    5.574069   22.626190    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.977868   23.983277    ( 0.0000,  0.0000,  0.0000)
  72 O      3.488801    3.067963   27.178970    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.717882   26.046403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.846916   24.565424    ( 0.0000,  0.0000,  0.0000)
  75 N      3.488801    2.684431   24.909029    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:38:16  -3.09   +inf  -640.519689    3      1      
iter:   2  12:40:39  -3.37  -3.03  -640.883354    3      1      
iter:   3  12:43:00  -3.70  -2.36  -640.513163    3      1      
iter:   4  12:45:21  -4.22  -3.66  -640.513352    3      1      
iter:   5  12:47:40  -4.40  -3.88  -640.513210    3      1      
iter:   6  12:49:57  -4.58  -3.94  -640.513380    2      1      
iter:   7  12:52:15  -5.12  -4.15  -640.513389    2      1      
iter:   8  12:54:33  -5.27  -4.19  -640.512301    2      1      
iter:   9  12:56:52  -5.65  -3.98  -640.513681    2      1      
iter:  10  12:59:12  -5.97  -4.12  -640.513079    2      1      
iter:  11  13:01:31  -6.30  -4.58  -640.513131    2      1      
iter:  12  13:03:49  -6.27  -4.42  -640.512885    2      1      
iter:  13  13:06:06  -6.47  -4.53  -640.513078    2      1      
iter:  14  13:08:24  -6.89  -4.92  -640.512915    2      1      
