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

User:   hao@node249.cluster
Date:   Thu May 27 16:58:24 2021
Arch:   x86_64
Pid:    3604
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

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: 165.54 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 388
Bands to converge: occupied states only
Number of valence electrons: 640

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.386454   26.175613    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.706366   27.236627    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107906   24.644308    ( 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  17:02:42  +0.94   +inf  -772.030444    3      1      
iter:   2  17:05:53  +0.14  -0.93  -730.967529    4      1      
iter:   3  17:09:09  +0.65  -0.99  -1092.450668    36     1      
iter:   4  17:12:24  +0.07  -0.76  -650.190369    3      1      
iter:   5  17:15:40  +0.03  -1.27  -661.938316    34     1      
iter:   6  17:18:55  -0.77  -1.29  -643.248061    38     1      
iter:   7  17:22:14  -1.15  -1.38  -639.326200    4      1      
iter:   8  17:25:35  -1.19  -1.43  -639.264136    35     1      
iter:   9  17:28:55  -1.14  -1.46  -642.303123    36     1      
iter:  10  17:32:14  -1.04  -1.47  -639.284983    35     1      
iter:  11  17:35:35  -1.26  -1.63  -638.783110    3      1      
iter:  12  17:38:52  -1.45  -1.73  -638.485861    4      1      
iter:  13  17:42:10  -1.72  -1.85  -637.872835    3      1      
iter:  14  17:45:30  -1.63  -1.97  -637.811624    4      1      
iter:  15  17:48:56  -1.99  -2.13  -637.847103    4      1      
iter:  16  17:52:22  -2.16  -2.11  -637.759991    4      1      
iter:  17  17:55:49  -2.37  -2.15  -637.556761    3      1      
iter:  18  17:59:14  -2.69  -2.24  -637.539508    3      1      
iter:  19  18:02:40  -2.66  -2.26  -637.629333    3      1      
iter:  20  18:05:52  -3.00  -2.35  -637.536014    2      1      
iter:  21  18:09:11  -3.23  -2.54  -637.582077    3      1      
iter:  22  18:12:33  -3.35  -2.58  -637.522056    3      1      
iter:  23  18:15:56  -3.70  -2.94  -637.520440    3      1      
iter:  24  18:19:19  -4.09  -3.19  -637.516542    3      1      
iter:  25  18:22:44  -4.19  -3.28  -637.517275    3      1      
iter:  26  18:26:09  -4.55  -3.33  -637.517464    3      1      
iter:  27  18:29:31  -4.76  -3.39  -637.515717    2      1      
iter:  28  18:32:51  -4.95  -3.47  -637.516483    3      1      
iter:  29  18:36:12  -5.16  -3.49  -637.515907    2      1      
iter:  30  18:39:29  -5.36  -3.55  -637.516194    3      1      
iter:  31  18:42:45  -5.43  -3.58  -637.515856    2      1      
iter:  32  18:46:01  -5.39  -3.63  -637.515585    3      1      
iter:  33  18:49:19  -5.67  -3.64  -637.516202    2      1      
iter:  34  18:52:38  -5.70  -3.69  -637.515705    2      1      
iter:  35  18:55:56  -5.70  -3.76  -637.516009    2      1      
iter:  36  18:59:15  -5.66  -3.94  -637.516016    3      1      
iter:  37  19:02:33  -6.00  -4.14  -637.516078    2      1      
iter:  38  19:05:51  -6.01  -4.22  -637.516327    2      1      
iter:  39  19:09:06  -6.08  -4.19  -637.515846    2      1      
iter:  40  19:12:21  -6.22  -4.30  -637.516149    2      1      
iter:  41  19:15:35  -6.37  -4.41  -637.516108    2      1      
iter:  42  19:18:49  -6.45  -4.44  -637.516079    2      1      
iter:  43  19:21:59  -6.71  -4.49  -637.516078    2      1      
iter:  44  19:25:10  -6.66  -4.50  -637.515985    2      1      
iter:  45  19:27:58  -6.72  -4.61  -637.516132    2      1      
iter:  46  19:30:47  -6.91  -4.59  -637.516050    2      1      
iter:  47  19:33:16  -6.93  -4.70  -637.516026    2      1      
iter:  48  19:35:59  -6.67  -4.85  -637.516063    2      1      
iter:  49  19:38:42  -7.16  -4.92  -637.516048    2      1      
iter:  50  19:41:25  -7.17  -4.95  -637.516056    2      1      
iter:  51  19:44:08  -7.36  -5.28  -637.516063    1      1      
iter:  52  19:46:51  -7.47  -5.43  -637.516041    2      1      

Converged after 52 iterations.

Dipole moment: (-59.239281, -42.936925, -0.252508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.081667
Potential:     -424.245724
External:        +0.000000
XC:            -437.609024
Entropy (-ST):   -1.244629
Local:          +12.879356
--------------------------
Free energy:   -638.138355
Extrapolated:  -637.516041

Fermi level: -5.10051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97147    0.04795
  0   319     -4.91831    0.03093
  0   320     -4.91068    0.02896
  0   321     -4.89032    0.02420

  1   318     -5.21737    0.33906
  1   319     -5.19696    0.32178
  1   320     -5.17753    0.30381
  1   321     -5.11746    0.24100



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77884
  1 Mo    0.00000   -0.02350   -3.06740
  2 Mo    0.00000   -0.00341    2.34946
  3 O     2.47344    0.00108   -0.42396
  4 O    -2.47344    0.00108   -0.42396
  5 O     0.00000   -0.01731    2.34215
  6 O     0.00000    0.00144   -3.01897
  7 Mo    0.00000   -0.18153   -0.17311
  8 Mo   -0.00000    0.05504   -0.15752
  9 O     2.62265    0.01833   -0.24638
 10 O    -2.62265    0.01833   -0.24638
 11 O     0.00000   -0.03295    2.20371
 12 O     0.00000    0.00617    0.02022
 13 Mo    0.00000   -0.14707   -0.03558
 14 Mo    0.00000   -0.00208   -0.02368
 15 O    -0.00247    0.01220    0.01461
 16 O     0.00247    0.01220    0.01461
 17 O     0.00000   -0.08547    0.61268
 18 O     0.00000    0.00184   -0.02708
 19 Mo   -0.00000    0.02549    0.03935
 20 Mo   -0.00000    0.07000   -1.43976
 21 O    -0.12759    0.15040    0.23596
 22 O     0.12759    0.15040    0.23596
 23 O    -0.00000    0.02389   -0.04891
 24 O     0.00000   -0.00302    0.77061
 25 Mo    0.00000   -0.00233   -3.10292
 26 Mo    0.00000   -0.00197    2.35956
 27 O     2.47732   -0.00053   -0.42509
 28 O    -2.47732   -0.00053   -0.42509
 29 O    -0.00000    0.00651    2.32375
 30 O     0.00000   -0.01752   -2.99756
 31 Mo   -0.00000    0.25902   -0.09290
 32 Mo    0.00000   -0.01369    0.02779
 33 O     2.61350   -0.03272   -0.26559
 34 O    -2.61350   -0.03272   -0.26559
 35 O    -0.00000    0.03293    2.21832
 36 O     0.00000   -0.02809    0.04215
 37 Mo   -0.00000    0.16142   -0.07673
 38 Mo    0.00000    0.00690   -0.02730
 39 O     0.00097   -0.00867    0.01237
 40 O    -0.00097   -0.00867    0.01237
 41 O     0.00000   -0.03930    0.00226
 42 O     0.00000   -0.01289    0.02119
 43 Mo    0.00000   -0.01859    0.07438
 44 Mo    0.00000   -0.01930   -0.02634
 45 O    -0.17169   -0.19559    0.10069
 46 O     0.17169   -0.19559    0.10069
 47 O     0.00000   -0.01324   -0.00210
 48 O     0.00000   -0.00206    0.76387
 49 Mo   -0.00000    0.01701   -3.08649
 50 Mo   -0.00000    0.00417    2.34163
 51 O     2.47196    0.00021   -0.42669
 52 O    -2.47196    0.00021   -0.42669
 53 O    -0.00000    0.01805    2.33689
 54 O    -0.00000    0.00623   -2.99391
 55 Mo    0.00000   -0.02926    0.12985
 56 Mo    0.00000   -0.01547   -0.03927
 57 O     2.60230    0.02509   -0.27670
 58 O    -2.60230    0.02509   -0.27670
 59 O     0.00000   -0.07530    2.42813
 60 O    -0.00000    0.01626    0.03654
 61 Mo   -0.00000    0.01322   -0.02893
 62 Mo    0.00000    0.00107   -0.02199
 63 O    -0.00162    0.00209    0.00285
 64 O     0.00162    0.00209    0.00285
 65 O    -0.00000    0.04306   -0.07694
 66 O    -0.00000    0.01655    0.02352
 67 Mo   -0.00000    0.01287   -0.00419
 68 Mo   -0.00000    0.09466    0.10524
 69 O    -0.02101   -0.01604    0.03292
 70 O     0.02101   -0.01604    0.03292
 71 O     0.00000   -0.00852   -0.00596
 72 N    -0.00000    0.11121    0.52653
 73 N     0.00000   -0.20455   -0.47687
 74 O    -0.00000    0.01569    0.12955

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.388104   26.183227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.703555   27.229882    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108131   24.646159    ( 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  19:54:35  -2.90   +inf  -637.716224    35     1      
iter:   2  19:57:56  -2.52  -2.51  -640.171992    4      1      
iter:   3  20:01:16  -2.98  -1.90  -637.555239    3      1      
iter:   4  20:04:37  -3.64  -2.75  -637.534671    3      1      
iter:   5  20:07:53  -4.12  -3.15  -637.523138    3      1      
iter:   6  20:11:10  -4.00  -3.44  -637.517667    3      1      
iter:   7  20:14:25  -3.99  -3.48  -637.515605    3      1      
iter:   8  20:17:41  -4.10  -3.42  -637.510475    3      1      
iter:   9  20:20:56  -4.18  -3.72  -637.509165    3      1      
iter:  10  20:24:11  -4.75  -3.92  -637.508753    3      1      
iter:  11  20:27:26  -5.11  -3.97  -637.508108    2      1      
iter:  12  20:30:37  -5.61  -3.83  -637.509384    2      1      
iter:  13  20:33:49  -5.66  -3.85  -637.508248    3      1      
iter:  14  20:37:01  -5.73  -4.06  -637.508365    2      1      
iter:  15  20:40:14  -5.99  -4.26  -637.508620    3      1      
iter:  16  20:43:20  -5.95  -4.13  -637.508482    3      1      
iter:  17  20:46:23  -5.99  -4.27  -637.508506    3      1      
iter:  18  20:49:30  -6.15  -4.24  -637.507987    3      1      
iter:  19  20:52:14  -6.55  -4.50  -637.508130    2      1      
iter:  20  20:54:52  -6.88  -4.71  -637.508116    2      1      
iter:  21  20:57:33  -6.85  -4.77  -637.508052    2      1      
iter:  22  21:00:25  -7.05  -4.67  -637.508137    2      1      
iter:  23  21:03:17  -7.33  -4.97  -637.508137    2      1      
iter:  24  21:05:54  -7.54  -5.05  -637.508184    2      1      

Converged after 24 iterations.

Dipole moment: (-59.239243, -42.933951, -0.257639) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +214.410464
Potential:     -426.103018
External:        +0.000000
XC:            -438.075949
Entropy (-ST):   -1.244523
Local:          +12.882581
--------------------------
Free energy:   -638.130446
Extrapolated:  -637.508184

Fermi level: -5.10555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97623    0.04785
  0   319     -4.92330    0.03092
  0   320     -4.91582    0.02898
  0   321     -4.89553    0.02424

  1   318     -5.22249    0.33913
  1   319     -5.20187    0.32167
  1   320     -5.18277    0.30400
  1   321     -5.12226    0.24074



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77828
  1 Mo    0.00000   -0.02350   -3.06926
  2 Mo    0.00000   -0.00341    2.34817
  3 O     2.47283    0.00108   -0.42475
  4 O    -2.47283    0.00108   -0.42475
  5 O     0.00000   -0.01728    2.34179
  6 O     0.00000    0.00144   -3.01927
  7 Mo    0.00000   -0.18159   -0.17355
  8 Mo   -0.00000    0.05503   -0.15792
  9 O     2.62262    0.01834   -0.24657
 10 O    -2.62262    0.01834   -0.24657
 11 O     0.00000   -0.03290    2.20371
 12 O     0.00000    0.00629    0.01989
 13 Mo    0.00000   -0.14715   -0.03585
 14 Mo    0.00000   -0.00203   -0.02403
 15 O    -0.00222    0.01221    0.01443
 16 O     0.00222    0.01221    0.01443
 17 O     0.00000   -0.08582    0.61292
 18 O     0.00000    0.00191   -0.02731
 19 Mo   -0.00000    0.02516    0.04142
 20 Mo   -0.00000    0.07093   -1.44143
 21 O    -0.12799    0.15077    0.23701
 22 O     0.12799    0.15077    0.23701
 23 O    -0.00000    0.02403   -0.04659
 24 O     0.00000   -0.00302    0.77003
 25 Mo    0.00000   -0.00234   -3.10478
 26 Mo    0.00000   -0.00198    2.35825
 27 O     2.47671   -0.00054   -0.42589
 28 O    -2.47671   -0.00054   -0.42589
 29 O    -0.00000    0.00650    2.32342
 30 O     0.00000   -0.01750   -2.99790
 31 Mo   -0.00000    0.25909   -0.09337
 32 Mo    0.00000   -0.01370    0.02745
 33 O     2.61346   -0.03270   -0.26577
 34 O    -2.61346   -0.03270   -0.26577
 35 O    -0.00000    0.03293    2.21838
 36 O     0.00000   -0.02811    0.04190
 37 Mo   -0.00000    0.16088   -0.07730
 38 Mo    0.00000    0.00687   -0.02787
 39 O     0.00125   -0.00864    0.01227
 40 O    -0.00125   -0.00864    0.01227
 41 O     0.00000   -0.03922    0.00586
 42 O     0.00000   -0.01311    0.02135
 43 Mo    0.00000   -0.01792    0.07633
 44 Mo    0.00000   -0.01973    0.06083
 45 O    -0.17311   -0.19421    0.10231
 46 O     0.17311   -0.19421    0.10231
 47 O     0.00000   -0.01283   -0.00108
 48 O     0.00000   -0.00206    0.76331
 49 Mo   -0.00000    0.01702   -3.08835
 50 Mo   -0.00000    0.00418    2.34033
 51 O     2.47136    0.00021   -0.42749
 52 O    -2.47136    0.00021   -0.42749
 53 O    -0.00000    0.01803    2.33652
 54 O    -0.00000    0.00623   -2.99421
 55 Mo    0.00000   -0.02926    0.12949
 56 Mo    0.00000   -0.01547   -0.03958
 57 O     2.60225    0.02508   -0.27687
 58 O    -2.60225    0.02508   -0.27687
 59 O     0.00000   -0.07530    2.42813
 60 O    -0.00000    0.01613    0.03626
 61 Mo   -0.00000    0.01382   -0.02937
 62 Mo    0.00000    0.00103   -0.02236
 63 O    -0.00125    0.00203    0.00278
 64 O     0.00125    0.00203    0.00278
 65 O    -0.00000    0.04342   -0.07703
 66 O    -0.00000    0.01668    0.02354
 67 Mo   -0.00000    0.01192   -0.00133
 68 Mo   -0.00000    0.09405    0.10616
 69 O    -0.02226   -0.01739    0.03350
 70 O     0.02226   -0.01739    0.03350
 71 O     0.00000   -0.00849   -0.00455
 72 N     0.00000   -0.50537   -1.58308
 73 N    -0.00000    0.40279    1.58022
 74 O    -0.00000    0.01436    0.03175

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.386480   26.178071    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.705261   27.235748    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108219   24.646531    ( 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  21:14:10  -3.11   +inf  -637.665269    35     1      
iter:   2  21:17:30  -2.70  -2.59  -639.252572    37     1      
iter:   3  21:20:50  -3.13  -1.97  -637.619647    4      1      
iter:   4  21:24:10  -3.51  -2.61  -637.529596    3      1      
iter:   5  21:27:30  -4.09  -3.38  -637.526081    3      1      
iter:   6  21:30:51  -4.12  -3.51  -637.522717    3      1      
iter:   7  21:34:11  -4.21  -3.70  -637.520308    3      1      
iter:   8  21:37:32  -4.30  -3.60  -637.526687    3      1      
iter:   9  21:40:54  -4.61  -3.28  -637.518463    3      1      
iter:  10  21:44:16  -4.51  -3.65  -637.517257    3      1      
iter:  11  21:47:38  -5.24  -3.82  -637.517802    3      1      
iter:  12  21:50:59  -5.46  -3.93  -637.517544    2      1      
iter:  13  21:54:11  -5.66  -4.14  -637.517362    3      1      
iter:  14  21:57:14  -5.56  -4.23  -637.518095    3      1      
iter:  15  22:00:14  -5.94  -3.97  -637.517098    2      1      
iter:  16  22:03:14  -6.08  -4.11  -637.517287    3      1      
iter:  17  22:06:14  -5.96  -4.48  -637.517426    3      1      
iter:  18  22:09:06  -6.25  -4.56  -637.517317    2      1      
iter:  19  22:11:52  -6.70  -4.62  -637.517330    2      1      
iter:  20  22:14:36  -6.99  -4.76  -637.517367    2      1      
iter:  21  22:17:19  -7.03  -4.69  -637.517203    2      1      
iter:  22  22:20:01  -7.38  -4.74  -637.517285    2      1      
iter:  23  22:22:43  -7.50  -5.09  -637.517272    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239250, -42.938327, -0.253419) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.424664
Potential:     -424.520860
External:        +0.000000
XC:            -437.678957
Entropy (-ST):   -1.244650
Local:          +12.880205
--------------------------
Free energy:   -638.139597
Extrapolated:  -637.517272

Fermi level: -5.10167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97261    0.04795
  0   319     -4.91945    0.03093
  0   320     -4.91180    0.02895
  0   321     -4.89160    0.02423

  1   318     -5.21853    0.33906
  1   319     -5.19812    0.32179
  1   320     -5.17869    0.30381
  1   321     -5.11861    0.24100



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.77858
  1 Mo    0.00000   -0.02350   -3.06820
  2 Mo    0.00000   -0.00339    2.34877
  3 O     2.47342    0.00109   -0.42433
  4 O    -2.47342    0.00109   -0.42433
  5 O     0.00000   -0.01730    2.34224
  6 O     0.00000    0.00145   -3.01875
  7 Mo    0.00000   -0.18153   -0.17275
  8 Mo   -0.00000    0.05506   -0.15732
  9 O     2.62273    0.01834   -0.24633
 10 O    -2.62273    0.01834   -0.24633
 11 O     0.00000   -0.03294    2.20386
 12 O     0.00000    0.00634    0.02032
 13 Mo    0.00000   -0.14712   -0.03588
 14 Mo    0.00000   -0.00202   -0.02387
 15 O    -0.00233    0.01218    0.01441
 16 O     0.00233    0.01218    0.01441
 17 O     0.00000   -0.08559    0.61270
 18 O     0.00000    0.00185   -0.02704
 19 Mo   -0.00000    0.02539    0.04033
 20 Mo   -0.00000    0.06974   -1.43570
 21 O    -0.12781    0.15043    0.23504
 22 O     0.12781    0.15043    0.23504
 23 O    -0.00000    0.02370   -0.05065
 24 O     0.00000   -0.00303    0.77034
 25 Mo    0.00000   -0.00233   -3.10373
 26 Mo    0.00000   -0.00197    2.35887
 27 O     2.47728   -0.00052   -0.42547
 28 O    -2.47728   -0.00052   -0.42547
 29 O    -0.00000    0.00650    2.32383
 30 O     0.00000   -0.01752   -2.99736
 31 Mo   -0.00000    0.25904   -0.09252
 32 Mo    0.00000   -0.01370    0.02795
 33 O     2.61357   -0.03270   -0.26553
 34 O    -2.61357   -0.03270   -0.26553
 35 O    -0.00000    0.03293    2.21858
 36 O     0.00000   -0.02811    0.04215
 37 Mo   -0.00000    0.16095   -0.07742
 38 Mo    0.00000    0.00695   -0.02747
 39 O     0.00116   -0.00865    0.01217
 40 O    -0.00116   -0.00865    0.01217
 41 O     0.00000   -0.03926    0.00546
 42 O     0.00000   -0.01284    0.02105
 43 Mo    0.00000   -0.01826    0.07505
 44 Mo    0.00000   -0.02011    0.07530
 45 O    -0.17328   -0.19402    0.10034
 46 O     0.17328   -0.19402    0.10034
 47 O     0.00000   -0.01171   -0.00454
 48 O     0.00000   -0.00207    0.76361
 49 Mo   -0.00000    0.01702   -3.08729
 50 Mo   -0.00000    0.00415    2.34095
 51 O     2.47193    0.00019   -0.42706
 52 O    -2.47193    0.00019   -0.42706
 53 O    -0.00000    0.01804    2.33699
 54 O    -0.00000    0.00623   -2.99369
 55 Mo    0.00000   -0.02927    0.13027
 56 Mo    0.00000   -0.01549   -0.03907
 57 O     2.60236    0.02508   -0.27663
 58 O    -2.60236    0.02508   -0.27663
 59 O     0.00000   -0.07530    2.42839
 60 O    -0.00000    0.01609    0.03664
 61 Mo   -0.00000    0.01370   -0.02956
 62 Mo    0.00000    0.00095   -0.02231
 63 O    -0.00136    0.00209    0.00261
 64 O     0.00136    0.00209    0.00261
 65 O    -0.00000    0.04335   -0.07682
 66 O    -0.00000    0.01650    0.02379
 67 Mo   -0.00000    0.01193   -0.00138
 68 Mo   -0.00000    0.09470    0.10710
 69 O    -0.02243   -0.01735    0.03254
 70 O     0.02243   -0.01735    0.03254
 71 O     0.00000   -0.00923   -0.00797
 72 N     0.00000   -0.02665    0.04704
 73 N     0.00000   -0.06703   -0.01308
 74 O    -0.00000    0.01365    0.00998

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.386272   26.178968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.704769   27.236042    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108429   24.646764    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:21  -5.26   +inf  -637.520074    3      1      
iter:   2  22:34:42  -4.74  -3.63  -637.527720    2      1      
iter:   3  22:38:04  -4.94  -2.98  -637.517465    3      1      
iter:   4  22:41:26  -5.75  -4.29  -637.517356    2      1      
iter:   5  22:44:50  -6.10  -4.67  -637.517406    2      1      
iter:   6  22:48:09  -6.31  -4.71  -637.517365    3      1      
iter:   7  22:51:30  -6.40  -4.92  -637.517442    2      1      
iter:   8  22:54:50  -6.85  -4.72  -637.517277    2      1      
iter:   9  22:58:09  -7.08  -4.94  -637.517355    2      1      
iter:  10  23:01:26  -7.62  -5.19  -637.517349    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239213, -42.935637, -0.257990) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.544975
Potential:     -424.618743
External:        +0.000000
XC:            -437.702843
Entropy (-ST):   -1.244596
Local:          +12.881559
--------------------------
Free energy:   -638.139647
Extrapolated:  -637.517349

Fermi level: -5.10563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97644    0.04790
  0   319     -4.92340    0.03092
  0   320     -4.91583    0.02896
  0   321     -4.89563    0.02424

  1   318     -5.22253    0.33909
  1   319     -5.20201    0.32172
  1   320     -5.18275    0.30391
  1   321     -5.12246    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77889
  1 Mo    0.00000   -0.02349   -3.06796
  2 Mo    0.00000   -0.00342    2.34966
  3 O     2.47303    0.00107   -0.42428
  4 O    -2.47303    0.00107   -0.42428
  5 O     0.00000   -0.01730    2.34172
  6 O     0.00000    0.00144   -3.01953
  7 Mo    0.00000   -0.18155   -0.17350
  8 Mo   -0.00000    0.05505   -0.15787
  9 O     2.62267    0.01834   -0.24662
 10 O    -2.62267    0.01834   -0.24662
 11 O     0.00000   -0.03292    2.20359
 12 O     0.00000    0.00638    0.02007
 13 Mo    0.00000   -0.14719   -0.03591
 14 Mo    0.00000   -0.00203   -0.02392
 15 O    -0.00220    0.01216    0.01445
 16 O     0.00220    0.01216    0.01445
 17 O     0.00000   -0.08574    0.61360
 18 O     0.00000    0.00182   -0.02689
 19 Mo   -0.00000    0.02578    0.03953
 20 Mo   -0.00000    0.07057   -1.44184
 21 O    -0.12781    0.15057    0.23465
 22 O     0.12781    0.15057    0.23465
 23 O    -0.00000    0.02387   -0.05165
 24 O     0.00000   -0.00302    0.77064
 25 Mo    0.00000   -0.00236   -3.10349
 26 Mo    0.00000   -0.00196    2.35977
 27 O     2.47693   -0.00054   -0.42541
 28 O    -2.47693   -0.00054   -0.42541
 29 O    -0.00000    0.00650    2.32332
 30 O     0.00000   -0.01750   -2.99815
 31 Mo   -0.00000    0.25903   -0.09326
 32 Mo    0.00000   -0.01369    0.02742
 33 O     2.61352   -0.03271   -0.26581
 34 O    -2.61352   -0.03271   -0.26581
 35 O    -0.00000    0.03293    2.21841
 36 O     0.00000   -0.02811    0.04196
 37 Mo   -0.00000    0.16082   -0.07745
 38 Mo    0.00000    0.00693   -0.02782
 39 O     0.00129   -0.00860    0.01225
 40 O    -0.00129   -0.00860    0.01225
 41 O     0.00000   -0.03918    0.00642
 42 O     0.00000   -0.01297    0.02139
 43 Mo    0.00000   -0.01861    0.07484
 44 Mo    0.00000   -0.01963    0.08622
 45 O    -0.17350   -0.19355    0.10076
 46 O     0.17350   -0.19355    0.10076
 47 O     0.00000   -0.01189   -0.00502
 48 O     0.00000   -0.00206    0.76393
 49 Mo   -0.00000    0.01704   -3.08706
 50 Mo   -0.00000    0.00417    2.34183
 51 O     2.47156    0.00022   -0.42702
 52 O    -2.47156    0.00022   -0.42702
 53 O    -0.00000    0.01804    2.33646
 54 O    -0.00000    0.00622   -2.99448
 55 Mo    0.00000   -0.02925    0.12953
 56 Mo    0.00000   -0.01550   -0.03960
 57 O     2.60229    0.02508   -0.27692
 58 O    -2.60229    0.02508   -0.27692
 59 O     0.00000   -0.07531    2.42818
 60 O    -0.00000    0.01607    0.03638
 61 Mo   -0.00000    0.01382   -0.02955
 62 Mo    0.00000    0.00099   -0.02251
 63 O    -0.00125    0.00205    0.00273
 64 O     0.00125    0.00205    0.00273
 65 O    -0.00000    0.04351   -0.07635
 66 O    -0.00000    0.01660    0.02393
 67 Mo   -0.00000    0.01176   -0.00216
 68 Mo   -0.00000    0.09381    0.10367
 69 O    -0.02243   -0.01776    0.03234
 70 O     0.02243   -0.01776    0.03234
 71 O     0.00000   -0.00925   -0.00867
 72 N     0.00000   -0.04681   -0.03816
 73 N     0.00000   -0.04285    0.06560
 74 O    -0.00000    0.01596   -0.00296

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.385074   26.181500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.703103   27.238650    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109371   24.647552    ( 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  23:20:25  -4.35   +inf  -637.516645    3      1      
iter:   2  23:23:41  -4.94  -3.85  -637.526553    2      1      
iter:   3  23:26:58  -5.19  -3.26  -637.517429    3      1      
iter:   4  23:30:14  -5.78  -4.13  -637.517516    2      1      
iter:   5  23:33:34  -5.95  -4.51  -637.517335    3      1      
iter:   6  23:36:54  -6.08  -4.40  -637.517568    2      1      
iter:   7  23:40:15  -6.49  -4.82  -637.517435    2      1      
iter:   8  23:43:35  -6.80  -4.80  -637.517529    2      1      
iter:   9  23:46:48  -6.97  -5.07  -637.517501    2      1      
iter:  10  23:50:01  -7.51  -5.13  -637.517461    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239261, -42.937867, -0.257489) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.428891
Potential:     -424.522123
External:        +0.000000
XC:            -437.684954
Entropy (-ST):   -1.244737
Local:          +12.883093
--------------------------
Free energy:   -638.139830
Extrapolated:  -637.517461

Fermi level: -5.10511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97627    0.04803
  0   319     -4.92293    0.03094
  0   320     -4.91507    0.02890
  0   321     -4.89502    0.02423

  1   318     -5.22195    0.33905
  1   319     -5.20176    0.32197
  1   320     -5.18193    0.30362
  1   321     -5.12220    0.24117



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77815
  1 Mo    0.00000   -0.02350   -3.06802
  2 Mo    0.00000   -0.00341    2.34928
  3 O     2.47371    0.00108   -0.42420
  4 O    -2.47371    0.00108   -0.42420
  5 O     0.00000   -0.01733    2.34259
  6 O     0.00000    0.00144   -3.01889
  7 Mo    0.00000   -0.18149   -0.17266
  8 Mo   -0.00000    0.05505   -0.15726
  9 O     2.62302    0.01832   -0.24612
 10 O    -2.62302    0.01832   -0.24612
 11 O     0.00000   -0.03297    2.20410
 12 O     0.00000    0.00642    0.02060
 13 Mo    0.00000   -0.14719   -0.03457
 14 Mo    0.00000   -0.00204   -0.02239
 15 O    -0.00248    0.01212    0.01504
 16 O     0.00248    0.01212    0.01504
 17 O     0.00000   -0.08544    0.61349
 18 O     0.00000    0.00197   -0.02676
 19 Mo   -0.00000    0.02577    0.04132
 20 Mo   -0.00000    0.07050   -1.43763
 21 O    -0.12839    0.15041    0.23595
 22 O     0.12839    0.15041    0.23595
 23 O    -0.00000    0.02414   -0.05019
 24 O     0.00000   -0.00302    0.76992
 25 Mo    0.00000   -0.00235   -3.10355
 26 Mo    0.00000   -0.00196    2.35938
 27 O     2.47760   -0.00054   -0.42534
 28 O    -2.47760   -0.00054   -0.42534
 29 O    -0.00000    0.00651    2.32416
 30 O     0.00000   -0.01754   -2.99750
 31 Mo   -0.00000    0.25898   -0.09239
 32 Mo    0.00000   -0.01369    0.02808
 33 O     2.61387   -0.03271   -0.26534
 34 O    -2.61387   -0.03271   -0.26534
 35 O    -0.00000    0.03291    2.21884
 36 O     0.00000   -0.02811    0.04235
 37 Mo   -0.00000    0.16074   -0.07619
 38 Mo    0.00000    0.00688   -0.02571
 39 O     0.00108   -0.00868    0.01274
 40 O    -0.00108   -0.00868    0.01274
 41 O     0.00000   -0.03892    0.00778
 42 O     0.00000   -0.01300    0.02073
 43 Mo    0.00000   -0.01844    0.07632
 44 Mo    0.00000   -0.02069    0.11814
 45 O    -0.17459   -0.19274    0.10292
 46 O     0.17459   -0.19274    0.10292
 47 O     0.00000   -0.01125   -0.00405
 48 O     0.00000   -0.00207    0.76318
 49 Mo   -0.00000    0.01704   -3.08711
 50 Mo   -0.00000    0.00417    2.34144
 51 O     2.47223    0.00021   -0.42692
 52 O    -2.47223    0.00021   -0.42692
 53 O    -0.00000    0.01805    2.33735
 54 O    -0.00000    0.00625   -2.99382
 55 Mo    0.00000   -0.02926    0.13031
 56 Mo    0.00000   -0.01549   -0.03905
 57 O     2.60265    0.02510   -0.27644
 58 O    -2.60265    0.02510   -0.27644
 59 O     0.00000   -0.07528    2.42870
 60 O    -0.00000    0.01606    0.03695
 61 Mo   -0.00000    0.01372   -0.02807
 62 Mo    0.00000    0.00112   -0.02079
 63 O    -0.00153    0.00219    0.00317
 64 O     0.00153    0.00219    0.00317
 65 O    -0.00000    0.04342   -0.07595
 66 O    -0.00000    0.01661    0.02354
 67 Mo   -0.00000    0.01181    0.00026
 68 Mo   -0.00000    0.09334    0.10644
 69 O    -0.02276   -0.01802    0.03253
 70 O     0.02276   -0.01802    0.03253
 71 O     0.00000   -0.00978   -0.00769
 72 N     0.00000   -0.06269   -0.07333
 73 N     0.00000   -0.04266    0.07624
 74 O    -0.00000    0.01583   -0.03431

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.383831   26.183435    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.701788   27.241357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110226   24.647649    ( 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  00:13:51  -4.15   +inf  -637.572796    3      1      
iter:   2  00:17:09  -3.03  -2.78  -638.532511    3      1      
iter:   3  00:20:26  -3.42  -2.08  -637.527128    3      1      
iter:   4  00:23:41  -3.88  -3.22  -637.518513    3      1      
iter:   5  00:27:00  -4.49  -4.07  -637.518076    2      1      
iter:   6  00:30:19  -4.86  -4.28  -637.517888    2      1      
iter:   7  00:33:38  -5.14  -4.46  -637.517635    2      1      
iter:   8  00:36:57  -5.38  -4.64  -637.517818    2      1      
iter:   9  00:40:17  -5.77  -4.65  -637.517636    2      1      
iter:  10  00:43:35  -6.03  -4.82  -637.517680    2      1      
iter:  11  00:46:30  -6.39  -4.98  -637.517685    2      1      
iter:  12  00:49:25  -6.53  -4.84  -637.517682    2      1      
iter:  13  00:52:19  -6.90  -5.00  -637.517655    2      1      
iter:  14  00:55:05  -7.06  -5.01  -637.517732    2      1      
iter:  15  00:57:47  -7.40  -5.02  -637.517627    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239279, -42.939770, -0.256543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.270903
Potential:     -424.390930
External:        +0.000000
XC:            -437.656625
Entropy (-ST):   -1.244732
Local:          +12.881392
--------------------------
Free energy:   -638.139993
Extrapolated:  -637.517627

Fermi level: -5.10433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97539    0.04799
  0   319     -4.92213    0.03093
  0   320     -4.91440    0.02893
  0   321     -4.89437    0.02425

  1   318     -5.22115    0.33903
  1   319     -5.20082    0.32182
  1   320     -5.18125    0.30371
  1   321     -5.12137    0.24110



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77811
  1 Mo    0.00000   -0.02349   -3.06786
  2 Mo    0.00000   -0.00340    2.34926
  3 O     2.47355    0.00108   -0.42411
  4 O    -2.47355    0.00108   -0.42411
  5 O     0.00000   -0.01731    2.34280
  6 O     0.00000    0.00145   -3.01874
  7 Mo    0.00000   -0.18147   -0.17254
  8 Mo   -0.00000    0.05504   -0.15707
  9 O     2.62266    0.01834   -0.24622
 10 O    -2.62266    0.01834   -0.24622
 11 O     0.00000   -0.03297    2.20371
 12 O     0.00000    0.00654    0.02051
 13 Mo    0.00000   -0.14728   -0.03543
 14 Mo    0.00000   -0.00201   -0.02331
 15 O    -0.00258    0.01218    0.01479
 16 O     0.00258    0.01218    0.01479
 17 O     0.00000   -0.08531    0.61246
 18 O     0.00000    0.00199   -0.02684
 19 Mo   -0.00000    0.02577    0.04155
 20 Mo   -0.00000    0.06998   -1.43676
 21 O    -0.12800    0.15053    0.23591
 22 O     0.12800    0.15053    0.23591
 23 O    -0.00000    0.02381   -0.04895
 24 O     0.00000   -0.00302    0.76988
 25 Mo    0.00000   -0.00235   -3.10339
 26 Mo    0.00000   -0.00198    2.35935
 27 O     2.47742   -0.00054   -0.42524
 28 O    -2.47742   -0.00054   -0.42524
 29 O    -0.00000    0.00649    2.32424
 30 O     0.00000   -0.01756   -2.99734
 31 Mo   -0.00000    0.25898   -0.09226
 32 Mo    0.00000   -0.01370    0.02797
 33 O     2.61348   -0.03270   -0.26537
 34 O    -2.61348   -0.03270   -0.26537
 35 O    -0.00000    0.03289    2.21843
 36 O     0.00000   -0.02814    0.04211
 37 Mo   -0.00000    0.16060   -0.07721
 38 Mo    0.00000    0.00698   -0.02684
 39 O     0.00095   -0.00868    0.01250
 40 O    -0.00095   -0.00868    0.01250
 41 O     0.00000   -0.03878    0.00735
 42 O     0.00000   -0.01285    0.02091
 43 Mo    0.00000   -0.01822    0.07649
 44 Mo    0.00000   -0.01902    0.12781
 45 O    -0.17479   -0.19261    0.10274
 46 O     0.17479   -0.19261    0.10274
 47 O     0.00000   -0.01221   -0.00325
 48 O     0.00000   -0.00205    0.76314
 49 Mo   -0.00000    0.01703   -3.08697
 50 Mo   -0.00000    0.00417    2.34141
 51 O     2.47207    0.00021   -0.42684
 52 O    -2.47207    0.00021   -0.42684
 53 O    -0.00000    0.01806    2.33751
 54 O    -0.00000    0.00626   -2.99368
 55 Mo    0.00000   -0.02928    0.13048
 56 Mo    0.00000   -0.01548   -0.03890
 57 O     2.60228    0.02509   -0.27649
 58 O    -2.60228    0.02509   -0.27649
 59 O     0.00000   -0.07524    2.42825
 60 O    -0.00000    0.01603    0.03665
 61 Mo   -0.00000    0.01374   -0.02900
 62 Mo    0.00000    0.00097   -0.02195
 63 O    -0.00162    0.00213    0.00288
 64 O     0.00162    0.00213    0.00288
 65 O    -0.00000    0.04359   -0.07687
 66 O    -0.00000    0.01661    0.02342
 67 Mo   -0.00000    0.01147    0.00066
 68 Mo   -0.00000    0.09309    0.10725
 69 O    -0.02248   -0.01753    0.03153
 70 O     0.02248   -0.01753    0.03153
 71 O     0.00000   -0.00889   -0.00640
 72 N     0.00000   -0.02243    0.01709
 73 N     0.00000   -0.04590   -0.01063
 74 O    -0.00000    0.00405   -0.04541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.379428   26.193725    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.695741   27.250198    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.113453   24.646939    ( 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  01:05:10  -3.25   +inf  -637.525262    3      1      
iter:   2  01:08:27  -3.95  -3.28  -637.524013    3      1      
iter:   3  01:11:44  -4.32  -3.01  -637.527199    3      1      
iter:   4  01:15:03  -4.78  -3.21  -637.518243    3      1      
iter:   5  01:18:20  -5.11  -3.93  -637.518591    3      1      
iter:   6  01:21:34  -4.93  -4.01  -637.517906    3      1      
iter:   7  01:24:50  -5.41  -4.26  -637.518287    2      1      
iter:   8  01:28:02  -5.58  -4.14  -637.517806    3      1      
iter:   9  01:31:23  -5.75  -4.36  -637.517883    2      1      
iter:  10  01:34:41  -6.33  -4.58  -637.518091    2      1      
iter:  11  01:38:01  -6.59  -4.33  -637.517801    2      1      
iter:  12  01:41:19  -6.39  -4.76  -637.517830    3      1      
iter:  13  01:44:38  -6.93  -4.83  -637.517883    2      1      
iter:  14  01:47:57  -6.96  -4.85  -637.517761    2      1      
iter:  15  01:51:16  -7.24  -4.82  -637.517886    2      1      
iter:  16  01:54:33  -7.68  -4.92  -637.517919    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239226, -42.943017, -0.256692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.680398
Potential:     -424.723284
External:        +0.000000
XC:            -437.732943
Entropy (-ST):   -1.244470
Local:          +12.880145
--------------------------
Free energy:   -638.140154
Extrapolated:  -637.517919

Fermi level: -5.10478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97531    0.04779
  0   319     -4.92247    0.03090
  0   320     -4.91525    0.02903
  0   321     -4.89501    0.02429

  1   318     -5.22174    0.33914
  1   319     -5.20094    0.32153
  1   320     -5.18216    0.30415
  1   321     -5.12135    0.24059



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77873
  1 Mo    0.00000   -0.02347   -3.06876
  2 Mo    0.00000   -0.00340    2.34824
  3 O     2.47247    0.00108   -0.42464
  4 O    -2.47247    0.00108   -0.42464
  5 O     0.00000   -0.01727    2.34186
  6 O     0.00000    0.00144   -3.01908
  7 Mo    0.00000   -0.18158   -0.17357
  8 Mo   -0.00000    0.05502   -0.15828
  9 O     2.62241    0.01836   -0.24666
 10 O    -2.62241    0.01836   -0.24666
 11 O     0.00000   -0.03286    2.20363
 12 O     0.00000    0.00642    0.02008
 13 Mo    0.00000   -0.14756   -0.03689
 14 Mo    0.00000   -0.00205   -0.02496
 15 O    -0.00221    0.01224    0.01392
 16 O     0.00221    0.01224    0.01392
 17 O     0.00000   -0.08497    0.61182
 18 O     0.00000    0.00183   -0.02811
 19 Mo   -0.00000    0.02491    0.04163
 20 Mo   -0.00000    0.06966   -1.44222
 21 O    -0.12756    0.15067    0.23707
 22 O     0.12756    0.15067    0.23707
 23 O    -0.00000    0.02338   -0.04924
 24 O     0.00000   -0.00302    0.77048
 25 Mo    0.00000   -0.00233   -3.10425
 26 Mo    0.00000   -0.00198    2.35834
 27 O     2.47636   -0.00054   -0.42578
 28 O    -2.47636   -0.00054   -0.42578
 29 O    -0.00000    0.00649    2.32348
 30 O     0.00000   -0.01745   -2.99770
 31 Mo   -0.00000    0.25909   -0.09338
 32 Mo    0.00000   -0.01366    0.02707
 33 O     2.61323   -0.03271   -0.26584
 34 O    -2.61323   -0.03271   -0.26584
 35 O    -0.00000    0.03294    2.21830
 36 O     0.00000   -0.02817    0.04220
 37 Mo   -0.00000    0.16041   -0.07885
 38 Mo    0.00000    0.00690   -0.02914
 39 O     0.00125   -0.00858    0.01198
 40 O    -0.00125   -0.00858    0.01198
 41 O     0.00000   -0.03795    0.00618
 42 O     0.00000   -0.01299    0.02098
 43 Mo    0.00000   -0.01785    0.07685
 44 Mo    0.00000   -0.01406    0.09591
 45 O    -0.17533   -0.19252    0.10504
 46 O     0.17533   -0.19252    0.10504
 47 O     0.00000   -0.01280   -0.00328
 48 O     0.00000   -0.00206    0.76379
 49 Mo   -0.00000    0.01699   -3.08784
 50 Mo   -0.00000    0.00417    2.34044
 51 O     2.47099    0.00021   -0.42739
 52 O    -2.47099    0.00021   -0.42739
 53 O    -0.00000    0.01802    2.33656
 54 O    -0.00000    0.00618   -2.99402
 55 Mo    0.00000   -0.02927    0.12941
 56 Mo    0.00000   -0.01551   -0.03991
 57 O     2.60205    0.02508   -0.27696
 58 O    -2.60205    0.02508   -0.27696
 59 O     0.00000   -0.07533    2.42812
 60 O    -0.00000    0.01631    0.03635
 61 Mo   -0.00000    0.01349   -0.03027
 62 Mo    0.00000    0.00099   -0.02354
 63 O    -0.00105    0.00197    0.00243
 64 O     0.00105    0.00197    0.00243
 65 O    -0.00000    0.04421   -0.07842
 66 O    -0.00000    0.01679    0.02347
 67 Mo   -0.00000    0.01235    0.00029
 68 Mo   -0.00000    0.09056    0.10635
 69 O    -0.02008   -0.01571    0.03017
 70 O     0.02008   -0.01571    0.03017
 71 O     0.00000   -0.00909   -0.00714
 72 N     0.00000   -0.07567   -0.26005
 73 N    -0.00000    0.10087    0.23834
 74 O     0.00000   -0.01378   -0.00965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.379165   26.192598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.696416   27.251363    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.113204   24.646316    ( 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  02:16:01  -4.32   +inf  -637.532464    3      1      
iter:   2  02:19:29  -3.30  -2.91  -638.106372    2      1      
iter:   3  02:22:56  -3.60  -2.26  -637.522256    3      1      
iter:   4  02:26:24  -4.36  -3.41  -637.519419    3      1      
iter:   5  02:29:51  -4.70  -3.90  -637.518292    3      1      
iter:   6  02:33:18  -4.99  -4.21  -637.518129    3      1      
iter:   7  02:36:45  -5.23  -4.27  -637.518029    3      1      
iter:   8  02:40:14  -5.53  -4.33  -637.517932    3      1      
iter:   9  02:43:41  -5.66  -4.39  -637.518169    3      1      
iter:  10  02:47:03  -6.14  -4.58  -637.517951    2      1      
iter:  11  02:50:17  -6.56  -4.54  -637.517983    2      1      
iter:  12  02:53:32  -6.84  -4.74  -637.518058    2      1      
iter:  13  02:56:38  -7.01  -4.74  -637.518006    2      1      
iter:  14  02:59:20  -7.29  -4.90  -637.518061    2      1      
iter:  15  03:01:36  -7.37  -4.97  -637.517992    2      1      
iter:  16  03:03:56  -7.72  -4.94  -637.518077    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239239, -42.945037, -0.253262) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.349918
Potential:     -424.461438
External:        +0.000000
XC:            -437.662613
Entropy (-ST):   -1.244527
Local:          +12.878320
--------------------------
Free energy:   -638.140340
Extrapolated:  -637.518077

Fermi level: -5.10142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97213    0.04786
  0   319     -4.91915    0.03091
  0   320     -4.91168    0.02898
  0   321     -4.89150    0.02426

  1   318     -5.21835    0.33912
  1   319     -5.19777    0.32169
  1   320     -5.17863    0.30398
  1   321     -5.11815    0.24076



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77902
  1 Mo    0.00000   -0.02348   -3.06819
  2 Mo    0.00000   -0.00340    2.34983
  3 O     2.47273    0.00108   -0.42401
  4 O    -2.47273    0.00108   -0.42401
  5 O     0.00000   -0.01729    2.34157
  6 O     0.00000    0.00145   -3.01962
  7 Mo    0.00000   -0.18155   -0.17362
  8 Mo   -0.00000    0.05502   -0.15833
  9 O     2.62275    0.01834   -0.24676
 10 O    -2.62275    0.01834   -0.24676
 11 O     0.00000   -0.03290    2.20376
 12 O     0.00000    0.00639    0.02010
 13 Mo    0.00000   -0.14752   -0.03574
 14 Mo    0.00000   -0.00206   -0.02424
 15 O    -0.00223    0.01218    0.01446
 16 O     0.00223    0.01218    0.01446
 17 O     0.00000   -0.08514    0.61332
 18 O     0.00000    0.00191   -0.02704
 19 Mo   -0.00000    0.02513    0.03946
 20 Mo   -0.00000    0.06962   -1.44202
 21 O    -0.12780    0.15075    0.23429
 22 O     0.12780    0.15075    0.23429
 23 O    -0.00000    0.02359   -0.04832
 24 O     0.00000   -0.00302    0.77076
 25 Mo    0.00000   -0.00233   -3.10367
 26 Mo    0.00000   -0.00197    2.35994
 27 O     2.47661   -0.00053   -0.42515
 28 O    -2.47661   -0.00053   -0.42515
 29 O    -0.00000    0.00650    2.32326
 30 O     0.00000   -0.01747   -2.99824
 31 Mo   -0.00000    0.25904   -0.09341
 32 Mo    0.00000   -0.01366    0.02711
 33 O     2.61357   -0.03268   -0.26597
 34 O    -2.61357   -0.03268   -0.26597
 35 O    -0.00000    0.03293    2.21846
 36 O     0.00000   -0.02816    0.04210
 37 Mo   -0.00000    0.16071   -0.07778
 38 Mo    0.00000    0.00679   -0.02792
 39 O     0.00125   -0.00863    0.01229
 40 O    -0.00125   -0.00863    0.01229
 41 O     0.00000   -0.03812    0.00566
 42 O     0.00000   -0.01287    0.02135
 43 Mo    0.00000   -0.01765    0.07459
 44 Mo    0.00000   -0.01230    0.06700
 45 O    -0.17508   -0.19297    0.10255
 46 O     0.17508   -0.19297    0.10255
 47 O     0.00000   -0.01251   -0.00390
 48 O     0.00000   -0.00207    0.76407
 49 Mo   -0.00000    0.01700   -3.08725
 50 Mo   -0.00000    0.00416    2.34203
 51 O     2.47124    0.00021   -0.42674
 52 O    -2.47124    0.00021   -0.42674
 53 O    -0.00000    0.01803    2.33632
 54 O    -0.00000    0.00618   -2.99456
 55 Mo    0.00000   -0.02924    0.12934
 56 Mo    0.00000   -0.01550   -0.04001
 57 O     2.60236    0.02508   -0.27707
 58 O    -2.60236    0.02508   -0.27707
 59 O     0.00000   -0.07532    2.42835
 60 O    -0.00000    0.01632    0.03640
 61 Mo   -0.00000    0.01328   -0.02929
 62 Mo    0.00000    0.00116   -0.02267
 63 O    -0.00113    0.00209    0.00276
 64 O     0.00113    0.00209    0.00276
 65 O    -0.00000    0.04429   -0.07636
 66 O    -0.00000    0.01667    0.02387
 67 Mo   -0.00000    0.01204   -0.00147
 68 Mo   -0.00000    0.09071    0.10439
 69 O    -0.02001   -0.01562    0.02827
 70 O     0.02001   -0.01562    0.02827
 71 O     0.00000   -0.00922   -0.00720
 72 N     0.00000   -0.00810    0.08364
 73 N     0.00000   -0.03536   -0.10021
 74 O     0.00000   -0.01237    0.02197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.379066   26.192979    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.696599   27.250958    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.113031   24.646665    ( 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  03:19:50  -5.08   +inf  -637.520673    3      1      
iter:   2  03:23:06  -3.82  -3.19  -637.713106    3      1      
iter:   3  03:26:22  -4.08  -2.50  -637.518338    3      1      
iter:   4  03:29:38  -4.87  -4.17  -637.518108    3      1      
iter:   5  03:33:02  -5.27  -4.49  -637.518050    2      1      
iter:   6  03:36:25  -5.62  -4.54  -637.518162    3      1      
iter:   7  03:39:48  -5.80  -4.62  -637.518035    3      1      
iter:   8  03:43:11  -6.16  -4.83  -637.518109    2      1      
iter:   9  03:46:35  -6.54  -4.85  -637.518082    2      1      
iter:  10  03:49:48  -6.78  -5.03  -637.518082    2      1      
iter:  11  03:52:46  -7.22  -5.22  -637.518120    2      1      
iter:  12  03:55:42  -7.36  -4.95  -637.518046    2      1      
iter:  13  03:58:25  -7.62  -5.20  -637.518068    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239238, -42.942304, -0.258415) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.432561
Potential:     -424.529541
External:        +0.000000
XC:            -437.679047
Entropy (-ST):   -1.244631
Local:          +12.880274
--------------------------
Free energy:   -638.140383
Extrapolated:  -637.518068

Fermi level: -5.10613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97701    0.04792
  0   319     -4.92389    0.03092
  0   320     -4.91632    0.02896
  0   321     -4.89620    0.02426

  1   318     -5.22301    0.33908
  1   319     -5.20255    0.32176
  1   320     -5.18317    0.30382
  1   321     -5.12302    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77860
  1 Mo    0.00000   -0.02348   -3.06790
  2 Mo    0.00000   -0.00341    2.34942
  3 O     2.47331    0.00108   -0.42411
  4 O    -2.47331    0.00108   -0.42411
  5 O     0.00000   -0.01729    2.34219
  6 O     0.00000    0.00145   -3.01866
  7 Mo    0.00000   -0.18150   -0.17299
  8 Mo   -0.00000    0.05502   -0.15774
  9 O     2.62276    0.01835   -0.24619
 10 O    -2.62276    0.01835   -0.24619
 11 O     0.00000   -0.03291    2.20395
 12 O     0.00000    0.00634    0.02040
 13 Mo    0.00000   -0.14748   -0.03529
 14 Mo    0.00000   -0.00207   -0.02345
 15 O    -0.00235    0.01211    0.01470
 16 O     0.00235    0.01211    0.01470
 17 O     0.00000   -0.08498    0.61308
 18 O     0.00000    0.00197   -0.02741
 19 Mo   -0.00000    0.02553    0.04084
 20 Mo   -0.00000    0.06972   -1.44143
 21 O    -0.12817    0.15056    0.23558
 22 O     0.12817    0.15056    0.23558
 23 O    -0.00000    0.02378   -0.05127
 24 O     0.00000   -0.00301    0.77037
 25 Mo    0.00000   -0.00232   -3.10337
 26 Mo    0.00000   -0.00198    2.35951
 27 O     2.47719   -0.00053   -0.42525
 28 O    -2.47719   -0.00053   -0.42525
 29 O    -0.00000    0.00651    2.32392
 30 O     0.00000   -0.01751   -2.99730
 31 Mo   -0.00000    0.25902   -0.09275
 32 Mo    0.00000   -0.01368    0.02771
 33 O     2.61359   -0.03271   -0.26540
 34 O    -2.61359   -0.03271   -0.26540
 35 O    -0.00000    0.03293    2.21876
 36 O     0.00000   -0.02817    0.04242
 37 Mo   -0.00000    0.16069   -0.07711
 38 Mo    0.00000    0.00694   -0.02689
 39 O     0.00113   -0.00861    0.01254
 40 O    -0.00113   -0.00861    0.01254
 41 O     0.00000   -0.03815    0.00630
 42 O     0.00000   -0.01298    0.02069
 43 Mo    0.00000   -0.01827    0.07591
 44 Mo    0.00000   -0.01217    0.08190
 45 O    -0.17515   -0.19267    0.10353
 46 O     0.17515   -0.19267    0.10353
 47 O     0.00000   -0.01217   -0.00466
 48 O     0.00000   -0.00207    0.76365
 49 Mo   -0.00000    0.01698   -3.08696
 50 Mo   -0.00000    0.00416    2.34157
 51 O     2.47183    0.00021   -0.42684
 52 O    -2.47183    0.00021   -0.42684
 53 O    -0.00000    0.01802    2.33692
 54 O    -0.00000    0.00622   -2.99364
 55 Mo    0.00000   -0.02927    0.13003
 56 Mo    0.00000   -0.01549   -0.03945
 57 O     2.60239    0.02510   -0.27650
 58 O    -2.60239    0.02510   -0.27650
 59 O     0.00000   -0.07531    2.42861
 60 O    -0.00000    0.01636    0.03671
 61 Mo   -0.00000    0.01329   -0.02859
 62 Mo    0.00000    0.00105   -0.02175
 63 O    -0.00150    0.00214    0.00294
 64 O     0.00150    0.00214    0.00294
 65 O    -0.00000    0.04401   -0.07677
 66 O    -0.00000    0.01673    0.02330
 67 Mo   -0.00000    0.01229    0.00007
 68 Mo   -0.00000    0.09071    0.10543
 69 O    -0.02033   -0.01575    0.02959
 70 O     0.02033   -0.01575    0.02959
 71 O     0.00000   -0.00975   -0.00847
 72 N     0.00000   -0.02743    0.00719
 73 N     0.00000   -0.00827   -0.01796
 74 O     0.00000   -0.01083    0.00434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.377920   26.194887    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.696876   27.251429    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.112697   24.647235    ( 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  04:06:15  -4.77   +inf  -637.518475    3      1      
iter:   2  04:09:37  -5.36  -4.06  -637.519338    3      1      
iter:   3  04:12:58  -5.63  -3.71  -637.517301    3      1      
iter:   4  04:16:19  -6.09  -3.87  -637.518073    2      1      
iter:   5  04:19:38  -6.33  -4.61  -637.518129    2      1      
iter:   6  04:22:57  -6.17  -4.61  -637.518028    3      1      
iter:   7  04:26:18  -6.28  -4.75  -637.518146    2      1      
iter:   8  04:29:39  -6.66  -4.61  -637.518040    2      1      
iter:   9  04:32:53  -6.99  -4.94  -637.518035    2      1      
iter:  10  04:36:08  -7.60  -5.08  -637.518071    2      1      

Converged after 10 iterations.

Dipole moment: (-59.239217, -42.942113, -0.259624) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.549768
Potential:     -424.625302
External:        +0.000000
XC:            -437.702445
Entropy (-ST):   -1.244530
Local:          +12.882172
--------------------------
Free energy:   -638.140336
Extrapolated:  -637.518071

Fermi level: -5.10730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97790    0.04782
  0   319     -4.92500    0.03091
  0   320     -4.91771    0.02902
  0   321     -4.89750    0.02429

  1   318     -5.22422    0.33911
  1   319     -5.20350    0.32157
  1   320     -5.18459    0.30406
  1   321     -5.12394    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77924
  1 Mo    0.00000   -0.02348   -3.06803
  2 Mo    0.00000   -0.00340    2.34983
  3 O     2.47267    0.00108   -0.42415
  4 O    -2.47267    0.00108   -0.42415
  5 O     0.00000   -0.01727    2.34184
  6 O     0.00000    0.00144   -3.01922
  7 Mo    0.00000   -0.18153   -0.17374
  8 Mo   -0.00000    0.05503   -0.15833
  9 O     2.62249    0.01836   -0.24667
 10 O    -2.62249    0.01836   -0.24667
 11 O     0.00000   -0.03289    2.20354
 12 O     0.00000    0.00647    0.02015
 13 Mo    0.00000   -0.14757   -0.03626
 14 Mo    0.00000   -0.00206   -0.02438
 15 O    -0.00219    0.01217    0.01415
 16 O     0.00219    0.01217    0.01415
 17 O     0.00000   -0.08527    0.61323
 18 O     0.00000    0.00190   -0.02732
 19 Mo   -0.00000    0.02555    0.03903
 20 Mo   -0.00000    0.07018   -1.44574
 21 O    -0.12768    0.15076    0.23413
 22 O     0.12768    0.15076    0.23413
 23 O    -0.00000    0.02381   -0.05209
 24 O     0.00000   -0.00301    0.77099
 25 Mo    0.00000   -0.00233   -3.10352
 26 Mo    0.00000   -0.00198    2.35993
 27 O     2.47656   -0.00054   -0.42529
 28 O    -2.47656   -0.00054   -0.42529
 29 O    -0.00000    0.00649    2.32342
 30 O     0.00000   -0.01746   -2.99786
 31 Mo   -0.00000    0.25904   -0.09354
 32 Mo    0.00000   -0.01367    0.02700
 33 O     2.61332   -0.03271   -0.26586
 34 O    -2.61332   -0.03271   -0.26586
 35 O    -0.00000    0.03292    2.21831
 36 O     0.00000   -0.02819    0.04211
 37 Mo   -0.00000    0.16041   -0.07831
 38 Mo    0.00000    0.00692   -0.02856
 39 O     0.00130   -0.00856    0.01212
 40 O    -0.00130   -0.00856    0.01212
 41 O     0.00000   -0.03826    0.00736
 42 O     0.00000   -0.01305    0.02133
 43 Mo    0.00000   -0.01826    0.07460
 44 Mo    0.00000   -0.01222    0.10802
 45 O    -0.17531   -0.19227    0.10271
 46 O     0.17531   -0.19227    0.10271
 47 O     0.00000   -0.01236   -0.00597
 48 O     0.00000   -0.00206    0.76429
 49 Mo   -0.00000    0.01700   -3.08711
 50 Mo   -0.00000    0.00417    2.34202
 51 O     2.47119    0.00021   -0.42689
 52 O    -2.47119    0.00021   -0.42689
 53 O    -0.00000    0.01802    2.33653
 54 O    -0.00000    0.00618   -2.99418
 55 Mo    0.00000   -0.02926    0.12924
 56 Mo    0.00000   -0.01551   -0.04001
 57 O     2.60212    0.02509   -0.27697
 58 O    -2.60212    0.02509   -0.27697
 59 O     0.00000   -0.07531    2.42812
 60 O    -0.00000    0.01623    0.03640
 61 Mo   -0.00000    0.01371   -0.02991
 62 Mo    0.00000    0.00101   -0.02305
 63 O    -0.00115    0.00201    0.00259
 64 O     0.00115    0.00201    0.00259
 65 O    -0.00000    0.04426   -0.07689
 66 O    -0.00000    0.01676    0.02375
 67 Mo   -0.00000    0.01205   -0.00162
 68 Mo   -0.00000    0.09060    0.10336
 69 O    -0.02079   -0.01658    0.02931
 70 O     0.02079   -0.01658    0.02931
 71 O     0.00000   -0.00958   -0.00977
 72 N     0.00000   -0.06484   -0.13022
 73 N    -0.00000    0.02754    0.09943
 74 O     0.00000   -0.01096   -0.02422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.371438   26.205204    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.697024   27.256711    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111889   24.648840    ( 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  04:59:06  -3.31   +inf  -637.556057    3      1      
iter:   2  05:02:27  -3.00  -2.77  -638.609990    3      1      
iter:   3  05:05:49  -3.38  -2.11  -637.517685    3      1      
iter:   4  05:09:10  -4.11  -3.77  -637.516776    3      1      
iter:   5  05:12:29  -4.44  -3.84  -637.517705    2      1      
iter:   6  05:15:50  -4.71  -3.85  -637.516802    3      1      
iter:   7  05:19:09  -4.87  -3.93  -637.516742    3      1      
iter:   8  05:22:28  -5.21  -4.03  -637.516647    3      1      
iter:   9  05:25:47  -5.44  -4.26  -637.516368    3      1      
iter:  10  05:29:08  -6.07  -4.42  -637.517227    2      1      
iter:  11  05:32:29  -6.06  -4.00  -637.516320    2      1      
iter:  12  05:35:48  -6.17  -4.51  -637.516362    2      1      
iter:  13  05:38:53  -6.56  -4.42  -637.516405    2      1      
iter:  14  05:41:58  -6.67  -4.71  -637.516395    2      1      
iter:  15  05:45:03  -6.98  -4.86  -637.516503    2      1      
iter:  16  05:48:07  -7.26  -4.73  -637.516388    2      1      
iter:  17  05:51:12  -7.50  -4.92  -637.516477    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239275, -42.946565, -0.260762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.779016
Potential:     -424.798638
External:        +0.000000
XC:            -437.759739
Entropy (-ST):   -1.244551
Local:          +12.885159
--------------------------
Free energy:   -638.138752
Extrapolated:  -637.516477

Fermi level: -5.10861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97935    0.04787
  0   319     -4.92634    0.03091
  0   320     -4.91889    0.02898
  0   321     -4.89878    0.02428

  1   318     -5.22554    0.33912
  1   319     -5.20497    0.32170
  1   320     -5.18582    0.30398
  1   321     -5.12534    0.24076



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77858
  1 Mo    0.00000   -0.02349   -3.06943
  2 Mo    0.00000   -0.00341    2.34798
  3 O     2.47273    0.00110   -0.42493
  4 O    -2.47273    0.00110   -0.42493
  5 O     0.00000   -0.01730    2.34169
  6 O     0.00000    0.00143   -3.01936
  7 Mo    0.00000   -0.18161   -0.17352
  8 Mo   -0.00000    0.05506   -0.15831
  9 O     2.62276    0.01836   -0.24656
 10 O    -2.62276    0.01836   -0.24656
 11 O     0.00000   -0.03289    2.20388
 12 O     0.00000    0.00647    0.02022
 13 Mo    0.00000   -0.14760   -0.03593
 14 Mo    0.00000   -0.00202   -0.02424
 15 O    -0.00220    0.01222    0.01411
 16 O     0.00220    0.01222    0.01411
 17 O     0.00000   -0.08517    0.61221
 18 O     0.00000    0.00191   -0.02800
 19 Mo   -0.00000    0.02440    0.04288
 20 Mo   -0.00000    0.06968   -1.44303
 21 O    -0.12827    0.15075    0.23746
 22 O     0.12827    0.15075    0.23746
 23 O    -0.00000    0.02322   -0.04999
 24 O     0.00000   -0.00303    0.77034
 25 Mo    0.00000   -0.00233   -3.10490
 26 Mo    0.00000   -0.00197    2.35812
 27 O     2.47662   -0.00056   -0.42608
 28 O    -2.47662   -0.00056   -0.42608
 29 O    -0.00000    0.00649    2.32338
 30 O     0.00000   -0.01748   -2.99795
 31 Mo   -0.00000    0.25911   -0.09329
 32 Mo    0.00000   -0.01370    0.02720
 33 O     2.61358   -0.03269   -0.26578
 34 O    -2.61358   -0.03269   -0.26578
 35 O    -0.00000    0.03289    2.21849
 36 O     0.00000   -0.02821    0.04235
 37 Mo   -0.00000    0.16039   -0.07798
 38 Mo    0.00000    0.00675   -0.02792
 39 O     0.00136   -0.00862    0.01215
 40 O    -0.00136   -0.00862    0.01215
 41 O     0.00000   -0.03857    0.00947
 42 O     0.00000   -0.01293    0.02114
 43 Mo    0.00000   -0.01729    0.07727
 44 Mo    0.00000   -0.01484    0.18708
 45 O    -0.17613   -0.19160    0.10465
 46 O     0.17613   -0.19160    0.10465
 47 O     0.00000   -0.01084   -0.00475
 48 O     0.00000   -0.00205    0.76363
 49 Mo   -0.00000    0.01701   -3.08847
 50 Mo   -0.00000    0.00418    2.34021
 51 O     2.47127    0.00021   -0.42766
 52 O    -2.47127    0.00021   -0.42766
 53 O    -0.00000    0.01804    2.33641
 54 O    -0.00000    0.00621   -2.99426
 55 Mo    0.00000   -0.02925    0.12947
 56 Mo    0.00000   -0.01551   -0.04002
 57 O     2.60239    0.02507   -0.27688
 58 O    -2.60239    0.02507   -0.27688
 59 O     0.00000   -0.07529    2.42832
 60 O    -0.00000    0.01615    0.03661
 61 Mo   -0.00000    0.01408   -0.02975
 62 Mo    0.00000    0.00117   -0.02265
 63 O    -0.00085    0.00202    0.00270
 64 O     0.00085    0.00202    0.00270
 65 O    -0.00000    0.04394   -0.07760
 66 O    -0.00000    0.01669    0.02398
 67 Mo   -0.00000    0.01143    0.00239
 68 Mo   -0.00000    0.09167    0.10867
 69 O    -0.02209   -0.01767    0.03139
 70 O     0.02209   -0.01767    0.03139
 71 O     0.00000   -0.00995   -0.00847
 72 N     0.00000   -0.15164   -0.57882
 73 N    -0.00000    0.15010    0.46817
 74 O     0.00000   -0.00777   -0.10719

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.370207   26.206510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.696876   27.259003    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.112052   24.648353    ( 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  06:02:50  -4.53   +inf  -637.515869    3      1      
iter:   2  06:06:07  -4.33  -3.36  -637.567564    3      1      
iter:   3  06:09:25  -4.47  -2.81  -637.517852    3      1      
iter:   4  06:12:43  -5.17  -3.45  -637.517025    3      1      
iter:   5  06:16:00  -5.58  -4.38  -637.516720    3      1      
iter:   6  06:19:17  -5.85  -4.37  -637.516964    3      1      
iter:   7  06:22:33  -5.95  -4.54  -637.516695    2      1      
iter:   8  06:25:54  -6.31  -4.53  -637.516787    3      1      
iter:   9  06:29:13  -6.48  -4.81  -637.516917    2      1      
iter:  10  06:32:25  -7.10  -4.63  -637.516723    2      1      
iter:  11  06:35:23  -7.28  -4.63  -637.516828    2      1      
iter:  12  06:38:15  -7.29  -5.11  -637.516811    2      1      
iter:  13  06:41:10  -7.68  -5.09  -637.516855    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239295, -42.949279, -0.257466) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.608665
Potential:     -424.662851
External:        +0.000000
XC:            -437.723672
Entropy (-ST):   -1.244599
Local:          +12.883302
--------------------------
Free energy:   -638.139154
Extrapolated:  -637.516855

Fermi level: -5.10558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97640    0.04790
  0   319     -4.92332    0.03092
  0   320     -4.91581    0.02897
  0   321     -4.89569    0.02427

  1   318     -5.22250    0.33911
  1   319     -5.20201    0.32177
  1   320     -5.18267    0.30388
  1   321     -5.12238    0.24085



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77836
  1 Mo    0.00000   -0.02351   -3.06872
  2 Mo    0.00000   -0.00341    2.34865
  3 O     2.47297    0.00108   -0.42434
  4 O    -2.47297    0.00108   -0.42434
  5 O     0.00000   -0.01731    2.34204
  6 O     0.00000    0.00143   -3.01940
  7 Mo    0.00000   -0.18151   -0.17342
  8 Mo   -0.00000    0.05505   -0.15807
  9 O     2.62286    0.01834   -0.24651
 10 O    -2.62286    0.01834   -0.24651
 11 O     0.00000   -0.03291    2.20390
 12 O     0.00000    0.00652    0.02043
 13 Mo    0.00000   -0.14772   -0.03535
 14 Mo    0.00000   -0.00200   -0.02344
 15 O    -0.00228    0.01215    0.01471
 16 O     0.00228    0.01215    0.01471
 17 O     0.00000   -0.08525    0.61231
 18 O     0.00000    0.00196   -0.02731
 19 Mo   -0.00000    0.02505    0.04260
 20 Mo   -0.00000    0.06914   -1.44052
 21 O    -0.12816    0.15070    0.23621
 22 O     0.12816    0.15070    0.23621
 23 O    -0.00000    0.02364   -0.04844
 24 O     0.00000   -0.00302    0.77011
 25 Mo    0.00000   -0.00231   -3.10422
 26 Mo    0.00000   -0.00197    2.35874
 27 O     2.47686   -0.00054   -0.42549
 28 O    -2.47686   -0.00054   -0.42549
 29 O    -0.00000    0.00650    2.32366
 30 O     0.00000   -0.01749   -2.99806
 31 Mo   -0.00000    0.25901   -0.09317
 32 Mo    0.00000   -0.01370    0.02726
 33 O     2.61369   -0.03270   -0.26572
 34 O    -2.61369   -0.03270   -0.26572
 35 O    -0.00000    0.03292    2.21861
 36 O     0.00000   -0.02821    0.04236
 37 Mo   -0.00000    0.16062   -0.07760
 38 Mo    0.00000    0.00690   -0.02726
 39 O     0.00124   -0.00861    0.01254
 40 O    -0.00124   -0.00861    0.01254
 41 O     0.00000   -0.03858    0.00838
 42 O     0.00000   -0.01298    0.02075
 43 Mo    0.00000   -0.01769    0.07717
 44 Mo    0.00000   -0.01612    0.16251
 45 O    -0.17580   -0.19205    0.10379
 46 O     0.17580   -0.19205    0.10379
 47 O     0.00000   -0.01153   -0.00388
 48 O     0.00000   -0.00207    0.76341
 49 Mo   -0.00000    0.01702   -3.08780
 50 Mo   -0.00000    0.00417    2.34082
 51 O     2.47149    0.00021   -0.42708
 52 O    -2.47149    0.00021   -0.42708
 53 O    -0.00000    0.01804    2.33676
 54 O    -0.00000    0.00621   -2.99437
 55 Mo    0.00000   -0.02925    0.12957
 56 Mo    0.00000   -0.01549   -0.03983
 57 O     2.60249    0.02509   -0.27681
 58 O    -2.60249    0.02509   -0.27681
 59 O     0.00000   -0.07531    2.42843
 60 O    -0.00000    0.01614    0.03678
 61 Mo   -0.00000    0.01391   -0.02942
 62 Mo    0.00000    0.00103   -0.02217
 63 O    -0.00120    0.00209    0.00298
 64 O     0.00120    0.00209    0.00298
 65 O    -0.00000    0.04409   -0.07676
 66 O    -0.00000    0.01677    0.02365
 67 Mo   -0.00000    0.01155    0.00227
 68 Mo   -0.00000    0.09233    0.10889
 69 O    -0.02205   -0.01724    0.03020
 70 O     0.02205   -0.01724    0.03020
 71 O     0.00000   -0.00962   -0.00709
 72 N     0.00000   -0.11712   -0.40701
 73 N    -0.00000    0.08450    0.26818
 74 O     0.00000   -0.01120   -0.07906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.367638   26.209327    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.697373   27.263018    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111964   24.647310    ( 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  07:00:44  -4.01   +inf  -637.520432    3      1      
iter:   2  07:04:02  -4.22  -3.36  -637.538409    3      1      
iter:   3  07:07:22  -4.48  -2.90  -637.527954    3      1      
iter:   4  07:10:44  -4.94  -3.21  -637.517395    3      1      
iter:   5  07:14:08  -5.35  -4.20  -637.516948    3      1      
iter:   6  07:17:34  -5.42  -4.27  -637.517007    3      1      
iter:   7  07:21:00  -5.64  -4.41  -637.516766    3      1      
iter:   8  07:24:22  -5.76  -4.30  -637.517251    2      1      
iter:   9  07:27:46  -6.26  -4.19  -637.516780    3      1      
iter:  10  07:31:09  -6.45  -4.36  -637.516843    2      1      
iter:  11  07:34:38  -6.73  -4.74  -637.516957    2      1      
iter:  12  07:38:00  -6.81  -4.73  -637.516879    2      1      
iter:  13  07:41:13  -7.20  -4.96  -637.516921    2      1      
iter:  14  07:43:49  -7.18  -4.94  -637.516872    2      1      
iter:  15  07:46:11  -7.39  -5.12  -637.516834    2      1      
iter:  16  07:48:30  -7.54  -5.01  -637.517052    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239265, -42.950101, -0.256976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.416471
Potential:     -424.516338
External:        +0.000000
XC:            -437.677093
Entropy (-ST):   -1.244324
Local:          +12.882070
--------------------------
Free energy:   -638.139214
Extrapolated:  -637.517052

Fermi level: -5.10553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97566    0.04764
  0   319     -4.92317    0.03089
  0   320     -4.91621    0.02908
  0   321     -4.89583    0.02431

  1   318     -5.22259    0.33922
  1   319     -5.20149    0.32135
  1   320     -5.18317    0.30440
  1   321     -5.12179    0.24024



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77949
  1 Mo    0.00000   -0.02350   -3.06874
  2 Mo    0.00000   -0.00340    2.34828
  3 O     2.47162    0.00108   -0.42446
  4 O    -2.47162    0.00108   -0.42446
  5 O     0.00000   -0.01725    2.34117
  6 O     0.00000    0.00145   -3.01999
  7 Mo    0.00000   -0.18158   -0.17437
  8 Mo   -0.00000    0.05503   -0.15917
  9 O     2.62234    0.01836   -0.24706
 10 O    -2.62234    0.01836   -0.24706
 11 O     0.00000   -0.03284    2.20347
 12 O     0.00000    0.00642    0.02003
 13 Mo    0.00000   -0.14783   -0.03688
 14 Mo    0.00000   -0.00204   -0.02509
 15 O    -0.00197    0.01224    0.01397
 16 O     0.00197    0.01224    0.01397
 17 O     0.00000   -0.08543    0.61172
 18 O     0.00000    0.00179   -0.02775
 19 Mo   -0.00000    0.02480    0.04045
 20 Mo   -0.00000    0.06934   -1.44496
 21 O    -0.12718    0.15107    0.23469
 22 O     0.12718    0.15107    0.23469
 23 O    -0.00000    0.02360   -0.04875
 24 O     0.00000   -0.00303    0.77122
 25 Mo    0.00000   -0.00230   -3.10422
 26 Mo    0.00000   -0.00199    2.35837
 27 O     2.47550   -0.00054   -0.42560
 28 O    -2.47550   -0.00054   -0.42560
 29 O    -0.00000    0.00648    2.32284
 30 O     0.00000   -0.01738   -2.99866
 31 Mo   -0.00000    0.25908   -0.09423
 32 Mo    0.00000   -0.01369    0.02611
 33 O     2.61316   -0.03269   -0.26624
 34 O    -2.61316   -0.03269   -0.26624
 35 O    -0.00000    0.03296    2.21826
 36 O     0.00000   -0.02825    0.04216
 37 Mo   -0.00000    0.16072   -0.07902
 38 Mo    0.00000    0.00699   -0.02977
 39 O     0.00152   -0.00851    0.01211
 40 O    -0.00152   -0.00851    0.01211
 41 O     0.00000   -0.03860    0.00739
 42 O     0.00000   -0.01289    0.02145
 43 Mo    0.00000   -0.01749    0.07585
 44 Mo    0.00000   -0.01561    0.11241
 45 O    -0.17491   -0.19288    0.10222
 46 O     0.17491   -0.19288    0.10222
 47 O     0.00000   -0.01288   -0.00432
 48 O     0.00000   -0.00206    0.76454
 49 Mo   -0.00000    0.01699   -3.08779
 50 Mo   -0.00000    0.00418    2.34048
 51 O     2.47014    0.00021   -0.42720
 52 O    -2.47014    0.00021   -0.42720
 53 O    -0.00000    0.01801    2.33587
 54 O    -0.00000    0.00610   -2.99497
 55 Mo    0.00000   -0.02926    0.12865
 56 Mo    0.00000   -0.01549   -0.04081
 57 O     2.60195    0.02507   -0.27735
 58 O    -2.60195    0.02507   -0.27735
 59 O     0.00000   -0.07535    2.42799
 60 O    -0.00000    0.01628    0.03631
 61 Mo   -0.00000    0.01396   -0.03103
 62 Mo    0.00000    0.00083   -0.02403
 63 O    -0.00080    0.00186    0.00266
 64 O     0.00080    0.00186    0.00266
 65 O    -0.00000    0.04432   -0.07752
 66 O    -0.00000    0.01678    0.02378
 67 Mo   -0.00000    0.01166   -0.00029
 68 Mo   -0.00000    0.09218    0.10741
 69 O    -0.02135   -0.01684    0.02922
 70 O     0.02135   -0.01684    0.02922
 71 O     0.00000   -0.00881   -0.00751
 72 N     0.00000   -0.03586   -0.09538
 73 N    -0.00000    0.00253   -0.03242
 74 O     0.00000   -0.01150   -0.02497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.359787   26.220161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.698280   27.272407    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111437   24.646562    ( 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  07:56:14  -3.14   +inf  -637.628570    2      1      
iter:   2  07:59:30  -2.54  -2.54  -640.666917    2      1      
iter:   3  08:02:48  -2.92  -1.88  -637.545030    3      1      
iter:   4  08:06:03  -3.56  -2.91  -637.520073    3      1      
iter:   5  08:09:18  -3.98  -3.51  -637.517329    3      1      
iter:   6  08:12:41  -4.22  -3.82  -637.515930    2      1      
iter:   7  08:16:01  -4.56  -4.07  -637.516536    3      1      
iter:   8  08:19:24  -4.86  -4.09  -637.515756    2      1      
iter:   9  08:22:43  -5.30  -4.10  -637.516636    2      1      
iter:  10  08:26:08  -5.57  -4.11  -637.516277    3      1      
iter:  11  08:29:30  -5.80  -4.40  -637.516317    2      1      
iter:  12  08:32:53  -6.00  -4.36  -637.516179    2      1      
iter:  13  08:36:16  -6.18  -4.58  -637.515972    2      1      
iter:  14  08:39:26  -6.61  -4.62  -637.516150    2      1      
iter:  15  08:42:35  -6.69  -4.69  -637.515962    2      1      
iter:  16  08:45:38  -6.92  -4.69  -637.516167    2      1      
iter:  17  08:48:22  -7.01  -4.69  -637.516093    2      1      
iter:  18  08:50:50  -7.24  -4.91  -637.516133    2      1      
iter:  19  08:53:19  -7.53  -4.88  -637.516112    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239272, -42.954533, -0.257856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.285164
Potential:     -424.413069
External:        +0.000000
XC:            -437.647746
Entropy (-ST):   -1.244539
Local:          +12.881808
--------------------------
Free energy:   -638.138382
Extrapolated:  -637.516112

Fermi level: -5.10594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97664    0.04785
  0   319     -4.92368    0.03091
  0   320     -4.91630    0.02900
  0   321     -4.89598    0.02425

  1   318     -5.22288    0.33913
  1   319     -5.20227    0.32168
  1   320     -5.18314    0.30398
  1   321     -5.12265    0.24074



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77914
  1 Mo    0.00000   -0.02352   -3.06877
  2 Mo    0.00000   -0.00341    2.34842
  3 O     2.47249    0.00108   -0.42443
  4 O    -2.47249    0.00108   -0.42443
  5 O     0.00000   -0.01730    2.34158
  6 O     0.00000    0.00145   -3.01942
  7 Mo    0.00000   -0.18154   -0.17311
  8 Mo   -0.00000    0.05506   -0.15829
  9 O     2.62274    0.01837   -0.24652
 10 O    -2.62274    0.01837   -0.24652
 11 O     0.00000   -0.03288    2.20376
 12 O     0.00000    0.00633    0.02028
 13 Mo    0.00000   -0.14784   -0.03578
 14 Mo    0.00000   -0.00205   -0.02425
 15 O    -0.00216    0.01226    0.01451
 16 O     0.00216    0.01226    0.01451
 17 O     0.00000   -0.08527    0.61208
 18 O     0.00000    0.00187   -0.02753
 19 Mo   -0.00000    0.02495    0.04116
 20 Mo   -0.00000    0.06899   -1.44741
 21 O    -0.12798    0.15088    0.23578
 22 O     0.12798    0.15088    0.23578
 23 O    -0.00000    0.02362   -0.04974
 24 O     0.00000   -0.00302    0.77088
 25 Mo    0.00000   -0.00225   -3.10420
 26 Mo    0.00000   -0.00197    2.35852
 27 O     2.47638   -0.00053   -0.42558
 28 O    -2.47638   -0.00053   -0.42558
 29 O    -0.00000    0.00649    2.32322
 30 O     0.00000   -0.01748   -2.99803
 31 Mo   -0.00000    0.25904   -0.09292
 32 Mo    0.00000   -0.01371    0.02715
 33 O     2.61358   -0.03270   -0.26576
 34 O    -2.61358   -0.03270   -0.26576
 35 O    -0.00000    0.03289    2.21841
 36 O     0.00000   -0.02828    0.04235
 37 Mo   -0.00000    0.16160   -0.07752
 38 Mo    0.00000    0.00688   -0.02798
 39 O     0.00129   -0.00866    0.01242
 40 O    -0.00129   -0.00866    0.01242
 41 O     0.00000   -0.03891    0.00615
 42 O     0.00000   -0.01265    0.02108
 43 Mo    0.00000   -0.01787    0.07624
 44 Mo    0.00000   -0.01579    0.08034
 45 O    -0.17432   -0.19366    0.10222
 46 O     0.17432   -0.19366    0.10222
 47 O     0.00000   -0.01145   -0.00503
 48 O     0.00000   -0.00205    0.76417
 49 Mo   -0.00000    0.01697   -3.08777
 50 Mo   -0.00000    0.00417    2.34060
 51 O     2.47103    0.00021   -0.42715
 52 O    -2.47103    0.00021   -0.42715
 53 O    -0.00000    0.01804    2.33628
 54 O    -0.00000    0.00619   -2.99436
 55 Mo    0.00000   -0.02925    0.12994
 56 Mo    0.00000   -0.01548   -0.04008
 57 O     2.60237    0.02506   -0.27685
 58 O    -2.60237    0.02506   -0.27685
 59 O     0.00000   -0.07531    2.42830
 60 O    -0.00000    0.01636    0.03663
 61 Mo   -0.00000    0.01338   -0.02977
 62 Mo    0.00000    0.00104   -0.02291
 63 O    -0.00101    0.00203    0.00289
 64 O     0.00101    0.00203    0.00289
 65 O    -0.00000    0.04402   -0.07669
 66 O    -0.00000    0.01647    0.02403
 67 Mo   -0.00000    0.01208    0.00084
 68 Mo   -0.00000    0.09248    0.10734
 69 O    -0.02119   -0.01629    0.02998
 70 O     0.02119   -0.01629    0.02998
 71 O     0.00000   -0.01005   -0.00859
 72 N    -0.00000    0.00701    0.05224
 73 N     0.00000   -0.04476   -0.13316
 74 O     0.00000   -0.01113    0.01310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.351944   26.230125    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.699755   27.281844    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110574   24.646217    ( 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  09:00:44  -3.20   +inf  -637.516110    3      1      
iter:   2  09:04:06  -3.85  -3.22  -637.546850    3      1      
iter:   3  09:07:27  -4.17  -2.92  -637.519689    3      1      
iter:   4  09:10:41  -4.61  -3.16  -637.516802    3      1      
iter:   5  09:13:52  -4.67  -3.84  -637.515112    3      1      
iter:   6  09:17:05  -4.71  -3.87  -637.515557    3      1      
iter:   7  09:20:22  -5.38  -4.23  -637.515197    2      1      
iter:   8  09:23:39  -5.54  -4.14  -637.515437    3      1      
iter:   9  09:26:58  -5.56  -4.50  -637.515500    3      1      
iter:  10  09:30:19  -6.23  -4.27  -637.515114    2      1      
iter:  11  09:33:39  -6.05  -4.08  -637.515410    3      1      
iter:  12  09:37:00  -6.32  -4.74  -637.515352    2      1      
iter:  13  09:40:18  -6.56  -4.66  -637.515336    2      1      
iter:  14  09:43:33  -6.91  -4.85  -637.515389    2      1      
iter:  15  09:46:49  -7.19  -5.02  -637.515288    2      1      
iter:  16  09:50:00  -7.27  -4.74  -637.515410    2      1      
iter:  17  09:52:50  -7.74  -5.23  -637.515362    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239254, -42.959472, -0.257700) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +211.947165
Potential:     -424.148277
External:        +0.000000
XC:            -437.573964
Entropy (-ST):   -1.244679
Local:          +12.882054
--------------------------
Free energy:   -638.137702
Extrapolated:  -637.515362

Fermi level: -5.10538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97637    0.04796
  0   319     -4.92314    0.03092
  0   320     -4.91570    0.02899
  0   321     -4.89530    0.02423

  1   318     -5.22221    0.33904
  1   319     -5.20181    0.32177
  1   320     -5.18235    0.30375
  1   321     -5.12235    0.24103



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77880
  1 Mo    0.00000   -0.02354   -3.06763
  2 Mo    0.00000   -0.00340    2.35009
  3 O     2.47350    0.00109   -0.42390
  4 O    -2.47350    0.00109   -0.42390
  5 O     0.00000   -0.01730    2.34236
  6 O     0.00000    0.00144   -3.01870
  7 Mo    0.00000   -0.18150   -0.17305
  8 Mo   -0.00000    0.05503   -0.15764
  9 O     2.62257    0.01835   -0.24633
 10 O    -2.62257    0.01835   -0.24633
 11 O     0.00000   -0.03291    2.20351
 12 O     0.00000    0.00639    0.02036
 13 Mo    0.00000   -0.14806   -0.03534
 14 Mo    0.00000   -0.00212   -0.02359
 15 O    -0.00243    0.01214    0.01446
 16 O     0.00243    0.01214    0.01446
 17 O     0.00000   -0.08546    0.61174
 18 O     0.00000    0.00181   -0.02737
 19 Mo   -0.00000    0.02525    0.04015
 20 Mo   -0.00000    0.06868   -1.45061
 21 O    -0.12769    0.15087    0.23507
 22 O     0.12769    0.15087    0.23507
 23 O    -0.00000    0.02358   -0.05137
 24 O     0.00000   -0.00303    0.77051
 25 Mo    0.00000   -0.00224   -3.10313
 26 Mo    0.00000   -0.00197    2.36019
 27 O     2.47738   -0.00053   -0.42503
 28 O    -2.47738   -0.00053   -0.42503
 29 O    -0.00000    0.00647    2.32392
 30 O     0.00000   -0.01753   -2.99727
 31 Mo   -0.00000    0.25902   -0.09279
 32 Mo    0.00000   -0.01373    0.02752
 33 O     2.61344   -0.03271   -0.26553
 34 O    -2.61344   -0.03271   -0.26553
 35 O    -0.00000    0.03291    2.21819
 36 O     0.00000   -0.02830    0.04228
 37 Mo   -0.00000    0.16195   -0.07717
 38 Mo    0.00000    0.00687   -0.02718
 39 O     0.00102   -0.00863    0.01216
 40 O    -0.00102   -0.00863    0.01216
 41 O     0.00000   -0.03925    0.00515
 42 O     0.00000   -0.01299    0.02062
 43 Mo    0.00000   -0.01854    0.07513
 44 Mo    0.00000   -0.01719    0.06554
 45 O    -0.17343   -0.19431    0.10094
 46 O     0.17343   -0.19431    0.10094
 47 O     0.00000   -0.01133   -0.00594
 48 O     0.00000   -0.00205    0.76381
 49 Mo   -0.00000    0.01698   -3.08669
 50 Mo   -0.00000    0.00416    2.34224
 51 O     2.47202    0.00020   -0.42663
 52 O    -2.47202    0.00020   -0.42663
 53 O    -0.00000    0.01805    2.33707
 54 O    -0.00000    0.00623   -2.99361
 55 Mo    0.00000   -0.02927    0.12994
 56 Mo    0.00000   -0.01541   -0.03953
 57 O     2.60224    0.02509   -0.27661
 58 O    -2.60224    0.02509   -0.27661
 59 O     0.00000   -0.07532    2.42802
 60 O    -0.00000    0.01623    0.03676
 61 Mo   -0.00000    0.01349   -0.02972
 62 Mo    0.00000    0.00118   -0.02224
 63 O    -0.00138    0.00213    0.00260
 64 O     0.00138    0.00213    0.00260
 65 O    -0.00000    0.04402   -0.07653
 66 O    -0.00000    0.01679    0.02378
 67 Mo   -0.00000    0.01272    0.00003
 68 Mo   -0.00000    0.09343    0.10643
 69 O    -0.02139   -0.01636    0.02978
 70 O     0.02139   -0.01636    0.02978
 71 O     0.00000   -0.01013   -0.00970
 72 N    -0.00000    0.10477    0.40052
 73 N     0.00000   -0.15875   -0.38656
 74 O     0.00000   -0.01016    0.03201

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.344518   26.242545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.699630   27.290322    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110051   24.646113    ( 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  10:05:25  -3.20   +inf  -637.519728    3      1      
iter:   2  10:08:55  -3.93  -3.40  -637.517547    3      1      
iter:   3  10:12:24  -4.37  -3.32  -637.515412    3      1      
iter:   4  10:15:48  -4.73  -3.74  -637.519178    3      1      
iter:   5  10:19:11  -4.72  -3.52  -637.516135    3      1      
iter:   6  10:22:33  -4.83  -4.10  -637.515719    3      1      
iter:   7  10:25:53  -5.55  -4.28  -637.515914    2      1      
iter:   8  10:29:09  -5.58  -4.23  -637.515497    3      1      
iter:   9  10:32:27  -6.00  -4.53  -637.515751    2      1      
iter:  10  10:35:45  -6.26  -4.48  -637.515951    3      1      
iter:  11  10:39:01  -6.32  -4.14  -637.515450    2      1      
iter:  12  10:42:12  -6.88  -4.53  -637.515529    2      1      
iter:  13  10:45:20  -6.88  -4.80  -637.515613    2      1      
iter:  14  10:48:27  -7.29  -4.94  -637.515500    2      1      
iter:  15  10:51:37  -7.34  -4.82  -637.515641    2      1      
iter:  16  10:54:27  -7.35  -4.88  -637.515627    2      1      
iter:  17  10:57:00  -7.61  -4.75  -637.515562    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239297, -42.963595, -0.259296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.163748
Potential:     -424.320866
External:        +0.000000
XC:            -437.619302
Entropy (-ST):   -1.244641
Local:          +12.883179
--------------------------
Free energy:   -638.137882
Extrapolated:  -637.515562

Fermi level: -5.10696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97787    0.04793
  0   319     -4.92471    0.03092
  0   320     -4.91727    0.02899
  0   321     -4.89684    0.02422

  1   318     -5.22382    0.33906
  1   319     -5.20338    0.32176
  1   320     -5.18398    0.30380
  1   321     -5.12388    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77845
  1 Mo    0.00000   -0.02357   -3.06820
  2 Mo    0.00000   -0.00340    2.34896
  3 O     2.47333    0.00108   -0.42442
  4 O    -2.47333    0.00108   -0.42442
  5 O     0.00000   -0.01732    2.34238
  6 O     0.00000    0.00144   -3.01880
  7 Mo    0.00000   -0.18151   -0.17310
  8 Mo   -0.00000    0.05502   -0.15786
  9 O     2.62270    0.01834   -0.24626
 10 O    -2.62270    0.01834   -0.24626
 11 O     0.00000   -0.03293    2.20392
 12 O     0.00000    0.00634    0.02089
 13 Mo    0.00000   -0.14816   -0.03492
 14 Mo    0.00000   -0.00210   -0.02319
 15 O    -0.00228    0.01214    0.01479
 16 O     0.00228    0.01214    0.01479
 17 O     0.00000   -0.08542    0.61081
 18 O     0.00000    0.00196   -0.02736
 19 Mo   -0.00000    0.02509    0.04210
 20 Mo   -0.00000    0.06874   -1.45251
 21 O    -0.12805    0.15101    0.23773
 22 O     0.12805    0.15101    0.23773
 23 O    -0.00000    0.02378   -0.05070
 24 O     0.00000   -0.00302    0.77015
 25 Mo    0.00000   -0.00222   -3.10370
 26 Mo    0.00000   -0.00198    2.35903
 27 O     2.47721   -0.00053   -0.42556
 28 O    -2.47721   -0.00053   -0.42556
 29 O    -0.00000    0.00647    2.32391
 30 O     0.00000   -0.01753   -2.99742
 31 Mo   -0.00000    0.25902   -0.09286
 32 Mo    0.00000   -0.01375    0.02732
 33 O     2.61357   -0.03271   -0.26548
 34 O    -2.61357   -0.03271   -0.26548
 35 O    -0.00000    0.03292    2.21871
 36 O     0.00000   -0.02834    0.04277
 37 Mo   -0.00000    0.16225   -0.07662
 38 Mo    0.00000    0.00688   -0.02666
 39 O     0.00117   -0.00864    0.01254
 40 O    -0.00117   -0.00864    0.01254
 41 O     0.00000   -0.03953    0.00535
 42 O     0.00000   -0.01302    0.02075
 43 Mo    0.00000   -0.01820    0.07701
 44 Mo    0.00000   -0.01834    0.06292
 45 O    -0.17307   -0.19473    0.10280
 46 O     0.17307   -0.19473    0.10280
 47 O     0.00000   -0.01119   -0.00460
 48 O     0.00000   -0.00206    0.76345
 49 Mo   -0.00000    0.01699   -3.08726
 50 Mo   -0.00000    0.00417    2.34110
 51 O     2.47185    0.00021   -0.42715
 52 O    -2.47185    0.00021   -0.42715
 53 O    -0.00000    0.01805    2.33707
 54 O    -0.00000    0.00623   -2.99374
 55 Mo    0.00000   -0.02926    0.12992
 56 Mo    0.00000   -0.01538   -0.03977
 57 O     2.60236    0.02509   -0.27655
 58 O    -2.60236    0.02509   -0.27655
 59 O     0.00000   -0.07531    2.42855
 60 O    -0.00000    0.01628    0.03728
 61 Mo   -0.00000    0.01352   -0.02944
 62 Mo    0.00000    0.00112   -0.02193
 63 O    -0.00131    0.00213    0.00299
 64 O     0.00131    0.00213    0.00299
 65 O    -0.00000    0.04380   -0.07701
 66 O    -0.00000    0.01679    0.02385
 67 Mo   -0.00000    0.01244    0.00158
 68 Mo   -0.00000    0.09390    0.10867
 69 O    -0.02163   -0.01631    0.03186
 70 O     0.02163   -0.01631    0.03186
 71 O     0.00000   -0.01031   -0.00856
 72 N    -0.00000    0.12063    0.15862
 73 N     0.00000   -0.10624   -0.23883
 74 O     0.00000   -0.00890    0.03835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.337790   26.254067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.699732   27.298921    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.109381   24.646192    ( 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  11:04:59  -3.25   +inf  -637.516523    3      1      
iter:   2  11:08:13  -4.02  -3.76  -637.515459    2      1      
iter:   3  11:11:27  -4.43  -3.27  -637.516281    3      1      
iter:   4  11:14:43  -4.76  -3.79  -637.515503    3      1      
iter:   5  11:17:56  -4.55  -3.73  -637.515519    3      1      
iter:   6  11:21:07  -5.30  -4.11  -637.515250    2      1      
iter:   7  11:24:24  -5.68  -4.38  -637.515153    2      1      
iter:   8  11:27:42  -5.71  -4.58  -637.514755    2      1      
iter:   9  11:31:01  -6.10  -4.33  -637.515385    2      1      
iter:  10  11:34:22  -6.38  -4.36  -637.514957    2      1      
iter:  11  11:37:40  -6.73  -4.63  -637.514916    2      1      
iter:  12  11:40:56  -6.82  -4.46  -637.515115    2      1      
iter:  13  11:44:11  -7.45  -4.96  -637.515074    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239274, -42.968021, -0.260258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.262523
Potential:     -424.405158
External:        +0.000000
XC:            -437.635026
Entropy (-ST):   -1.244639
Local:          +12.884907
--------------------------
Free energy:   -638.137393
Extrapolated:  -637.515074

Fermi level: -5.10773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97865    0.04794
  0   319     -4.92549    0.03092
  0   320     -4.91801    0.02898
  0   321     -4.89759    0.02421

  1   318     -5.22460    0.33907
  1   319     -5.20418    0.32178
  1   320     -5.18473    0.30379
  1   321     -5.12465    0.24097



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77882
  1 Mo    0.00000   -0.02358   -3.06795
  2 Mo    0.00000   -0.00341    2.34956
  3 O     2.47336    0.00108   -0.42418
  4 O    -2.47336    0.00108   -0.42418
  5 O     0.00000   -0.01732    2.34234
  6 O     0.00000    0.00144   -3.01906
  7 Mo    0.00000   -0.18151   -0.17310
  8 Mo   -0.00000    0.05504   -0.15781
  9 O     2.62271    0.01832   -0.24633
 10 O    -2.62271    0.01832   -0.24633
 11 O     0.00000   -0.03293    2.20375
 12 O     0.00000    0.00637    0.02065
 13 Mo    0.00000   -0.14822   -0.03496
 14 Mo    0.00000   -0.00216   -0.02334
 15 O    -0.00244    0.01217    0.01463
 16 O     0.00244    0.01217    0.01463
 17 O     0.00000   -0.08565    0.61039
 18 O     0.00000    0.00190   -0.02765
 19 Mo   -0.00000    0.02523    0.04139
 20 Mo   -0.00000    0.06942   -1.45543
 21 O    -0.12816    0.15113    0.23703
 22 O     0.12816    0.15113    0.23703
 23 O    -0.00000    0.02412   -0.05260
 24 O     0.00000   -0.00303    0.77051
 25 Mo    0.00000   -0.00220   -3.10345
 26 Mo    0.00000   -0.00197    2.35966
 27 O     2.47724   -0.00054   -0.42531
 28 O    -2.47724   -0.00054   -0.42531
 29 O    -0.00000    0.00647    2.32391
 30 O     0.00000   -0.01750   -2.99764
 31 Mo   -0.00000    0.25903   -0.09286
 32 Mo    0.00000   -0.01376    0.02726
 33 O     2.61357   -0.03268   -0.26553
 34 O    -2.61357   -0.03268   -0.26553
 35 O    -0.00000    0.03293    2.21846
 36 O     0.00000   -0.02842    0.04251
 37 Mo   -0.00000    0.16250   -0.07666
 38 Mo    0.00000    0.00687   -0.02675
 39 O     0.00108   -0.00868    0.01236
 40 O    -0.00108   -0.00868    0.01236
 41 O     0.00000   -0.03985    0.00519
 42 O     0.00000   -0.01299    0.02024
 43 Mo    0.00000   -0.01846    0.07703
 44 Mo    0.00000   -0.01971    0.06802
 45 O    -0.17287   -0.19510    0.10190
 46 O     0.17287   -0.19510    0.10190
 47 O     0.00000   -0.01116   -0.00604
 48 O     0.00000   -0.00204    0.76380
 49 Mo   -0.00000    0.01699   -3.08698
 50 Mo   -0.00000    0.00416    2.34170
 51 O     2.47188    0.00022   -0.42691
 52 O    -2.47188    0.00022   -0.42691
 53 O    -0.00000    0.01806    2.33706
 54 O    -0.00000    0.00620   -2.99397
 55 Mo    0.00000   -0.02926    0.12988
 56 Mo    0.00000   -0.01538   -0.03980
 57 O     2.60234    0.02508   -0.27662
 58 O    -2.60234    0.02508   -0.27662
 59 O     0.00000   -0.07532    2.42830
 60 O    -0.00000    0.01624    0.03699
 61 Mo   -0.00000    0.01356   -0.02971
 62 Mo    0.00000    0.00119   -0.02210
 63 O    -0.00140    0.00213    0.00284
 64 O     0.00140    0.00213    0.00284
 65 O    -0.00000    0.04380   -0.07660
 66 O    -0.00000    0.01684    0.02356
 67 Mo   -0.00000    0.01257    0.00141
 68 Mo   -0.00000    0.09420    0.10741
 69 O    -0.02232   -0.01658    0.03156
 70 O     0.02232   -0.01658    0.03156
 71 O     0.00000   -0.01048   -0.01058
 72 N    -0.00000    0.08252    0.18898
 73 N     0.00000   -0.04363   -0.24794
 74 O     0.00000   -0.00920    0.03426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.330613   26.265752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.700047   27.307401    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108790   24.646281    ( 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  12:05:12  -3.23   +inf  -637.517258    3      1      
iter:   2  12:08:26  -3.96  -3.64  -637.521921    3      1      
iter:   3  12:11:41  -4.36  -3.04  -637.515652    3      1      
iter:   4  12:14:56  -4.54  -4.09  -637.515674    3      1      
iter:   5  12:18:12  -4.61  -3.91  -637.515740    3      1      
iter:   6  12:21:29  -5.29  -3.91  -637.515304    3      1      
iter:   7  12:24:46  -5.69  -4.41  -637.515246    2      1      
iter:   8  12:28:02  -5.70  -4.53  -637.514760    2      1      
iter:   9  12:31:18  -6.19  -4.26  -637.515910    2      1      
iter:  10  12:34:34  -6.22  -4.05  -637.515056    2      1      
iter:  11  12:37:48  -6.56  -4.69  -637.515016    2      1      
iter:  12  12:41:01  -6.72  -4.60  -637.515240    2      1      
iter:  13  12:44:17  -7.14  -4.63  -637.515135    2      1      
iter:  14  12:47:32  -7.66  -5.06  -637.515080    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239284, -42.972805, -0.261231) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.331715
Potential:     -424.462140
External:        +0.000000
XC:            -437.648307
Entropy (-ST):   -1.244740
Local:          +12.886023
--------------------------
Free energy:   -638.137450
Extrapolated:  -637.515080

Fermi level: -5.10862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.97969    0.04800
  0   319     -4.92638    0.03092
  0   320     -4.91896    0.02900
  0   321     -4.89849    0.02422

  1   318     -5.22542    0.33902
  1   319     -5.20507    0.32179
  1   320     -5.18549    0.30367
  1   321     -5.12560    0.24105



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77845
  1 Mo    0.00000   -0.02360   -3.06778
  2 Mo    0.00000   -0.00342    2.34987
  3 O     2.47348    0.00108   -0.42408
  4 O    -2.47348    0.00108   -0.42408
  5 O     0.00000   -0.01734    2.34283
  6 O     0.00000    0.00142   -3.01854
  7 Mo    0.00000   -0.18150   -0.17273
  8 Mo   -0.00000    0.05504   -0.15736
  9 O     2.62265    0.01832   -0.24601
 10 O    -2.62265    0.01832   -0.24601
 11 O     0.00000   -0.03294    2.20375
 12 O     0.00000    0.00644    0.02099
 13 Mo    0.00000   -0.14837   -0.03490
 14 Mo    0.00000   -0.00215   -0.02328
 15 O    -0.00264    0.01212    0.01465
 16 O     0.00264    0.01212    0.01465
 17 O     0.00000   -0.08588    0.60975
 18 O     0.00000    0.00175   -0.02750
 19 Mo   -0.00000    0.02555    0.04149
 20 Mo   -0.00000    0.06895   -1.45787
 21 O    -0.12765    0.15111    0.23720
 22 O     0.12765    0.15111    0.23720
 23 O    -0.00000    0.02380   -0.05255
 24 O     0.00000   -0.00304    0.77012
 25 Mo    0.00000   -0.00218   -3.10327
 26 Mo    0.00000   -0.00197    2.35995
 27 O     2.47737   -0.00055   -0.42522
 28 O    -2.47737   -0.00055   -0.42522
 29 O    -0.00000    0.00645    2.32434
 30 O     0.00000   -0.01755   -2.99714
 31 Mo   -0.00000    0.25900   -0.09244
 32 Mo    0.00000   -0.01379    0.02767
 33 O     2.61354   -0.03271   -0.26520
 34 O    -2.61354   -0.03271   -0.26520
 35 O    -0.00000    0.03291    2.21863
 36 O     0.00000   -0.02847    0.04287
 37 Mo   -0.00000    0.16275   -0.07669
 38 Mo    0.00000    0.00683   -0.02687
 39 O     0.00088   -0.00862    0.01227
 40 O    -0.00088   -0.00862    0.01227
 41 O     0.00000   -0.04014    0.00508
 42 O     0.00000   -0.01325    0.02002
 43 Mo    0.00000   -0.01902    0.07699
 44 Mo    0.00000   -0.02098    0.07337
 45 O    -0.17234   -0.19541    0.10157
 46 O     0.17234   -0.19541    0.10157
 47 O     0.00000   -0.01131   -0.00557
 48 O     0.00000   -0.00202    0.76342
 49 Mo   -0.00000    0.01699   -3.08680
 50 Mo   -0.00000    0.00419    2.34201
 51 O     2.47201    0.00022   -0.42681
 52 O    -2.47201    0.00022   -0.42681
 53 O    -0.00000    0.01808    2.33755
 54 O    -0.00000    0.00626   -2.99347
 55 Mo    0.00000   -0.02925    0.13031
 56 Mo    0.00000   -0.01535   -0.03942
 57 O     2.60230    0.02510   -0.27628
 58 O    -2.60230    0.02510   -0.27628
 59 O     0.00000   -0.07531    2.42839
 60 O    -0.00000    0.01618    0.03727
 61 Mo   -0.00000    0.01365   -0.03005
 62 Mo    0.00000    0.00124   -0.02214
 63 O    -0.00169    0.00212    0.00266
 64 O     0.00169    0.00212    0.00266
 65 O    -0.00000    0.04390   -0.07674
 66 O    -0.00000    0.01711    0.02351
 67 Mo   -0.00000    0.01278    0.00186
 68 Mo   -0.00000    0.09502    0.10805
 69 O    -0.02274   -0.01678    0.03210
 70 O     0.02274   -0.01678    0.03210
 71 O     0.00000   -0.01013   -0.01014
 72 N    -0.00000    0.07069    0.06327
 73 N     0.00000   -0.03840   -0.14974
 74 O     0.00000   -0.00752    0.03080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.332145   26.264237    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.700971   27.304753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108290   24.646718    ( 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  13:05:30  -4.43   +inf  -637.522524    3      1      
iter:   2  13:08:37  -4.34  -3.32  -637.536136    3      1      
iter:   3  13:11:48  -4.46  -2.83  -637.520796    3      1      
iter:   4  13:14:54  -5.12  -3.34  -637.515330    3      1      
iter:   5  13:18:00  -5.74  -4.26  -637.515503    3      1      
iter:   6  13:21:08  -5.75  -4.46  -637.515339    3      1      
iter:   7  13:24:18  -6.01  -4.54  -637.515471    2      1      
iter:   8  13:27:28  -6.27  -4.45  -637.515264    3      1      
iter:   9  13:30:35  -6.29  -4.69  -637.515332    2      1      
iter:  10  13:33:43  -6.93  -4.95  -637.515344    2      1      
iter:  11  13:36:52  -7.18  -4.83  -637.515234    2      1      
iter:  12  13:39:56  -7.24  -4.84  -637.515318    2      1      
iter:  13  13:42:57  -7.57  -4.94  -637.515281    2      1      

Converged after 13 iterations.

Dipole moment: (-59.239269, -42.969947, -0.263558) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.520236
Potential:     -424.615175
External:        +0.000000
XC:            -437.685023
Entropy (-ST):   -1.244634
Local:          +12.886999
--------------------------
Free energy:   -638.137598
Extrapolated:  -637.515281

Fermi level: -5.11084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98167    0.04790
  0   319     -4.92859    0.03092
  0   320     -4.92120    0.02900
  0   321     -4.90076    0.02423

  1   318     -5.22772    0.33908
  1   319     -5.20720    0.32170
  1   320     -5.18790    0.30384
  1   321     -5.12770    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77912
  1 Mo    0.00000   -0.02360   -3.06789
  2 Mo    0.00000   -0.00340    2.34963
  3 O     2.47318    0.00107   -0.42425
  4 O    -2.47318    0.00107   -0.42425
  5 O     0.00000   -0.01731    2.34216
  6 O     0.00000    0.00144   -3.01905
  7 Mo    0.00000   -0.18152   -0.17313
  8 Mo   -0.00000    0.05505   -0.15800
  9 O     2.62257    0.01831   -0.24634
 10 O    -2.62257    0.01831   -0.24634
 11 O     0.00000   -0.03293    2.20371
 12 O     0.00000    0.00633    0.02086
 13 Mo    0.00000   -0.14837   -0.03508
 14 Mo    0.00000   -0.00213   -0.02344
 15 O    -0.00237    0.01216    0.01443
 16 O     0.00237    0.01216    0.01443
 17 O     0.00000   -0.08596    0.61050
 18 O     0.00000    0.00188   -0.02754
 19 Mo   -0.00000    0.02554    0.04114
 20 Mo   -0.00000    0.06938   -1.45993
 21 O    -0.12782    0.15117    0.23641
 22 O     0.12782    0.15117    0.23641
 23 O    -0.00000    0.02397   -0.05409
 24 O     0.00000   -0.00303    0.77081
 25 Mo    0.00000   -0.00218   -3.10339
 26 Mo    0.00000   -0.00197    2.35969
 27 O     2.47705   -0.00052   -0.42538
 28 O    -2.47705   -0.00052   -0.42538
 29 O    -0.00000    0.00646    2.32369
 30 O     0.00000   -0.01751   -2.99765
 31 Mo   -0.00000    0.25903   -0.09290
 32 Mo    0.00000   -0.01378    0.02704
 33 O     2.61345   -0.03268   -0.26555
 34 O    -2.61345   -0.03268   -0.26555
 35 O    -0.00000    0.03292    2.21847
 36 O     0.00000   -0.02844    0.04273
 37 Mo   -0.00000    0.16264   -0.07680
 38 Mo    0.00000    0.00686   -0.02714
 39 O     0.00113   -0.00864    0.01222
 40 O    -0.00113   -0.00864    0.01222
 41 O     0.00000   -0.04027    0.00633
 42 O     0.00000   -0.01307    0.02060
 43 Mo    0.00000   -0.01878    0.07666
 44 Mo    0.00000   -0.02086    0.09219
 45 O    -0.17263   -0.19475    0.10103
 46 O     0.17263   -0.19475    0.10103
 47 O     0.00000   -0.01094   -0.00713
 48 O     0.00000   -0.00205    0.76410
 49 Mo   -0.00000    0.01699   -3.08692
 50 Mo   -0.00000    0.00417    2.34177
 51 O     2.47169    0.00020   -0.42698
 52 O    -2.47169    0.00020   -0.42698
 53 O    -0.00000    0.01805    2.33687
 54 O    -0.00000    0.00621   -2.99396
 55 Mo    0.00000   -0.02926    0.12988
 56 Mo    0.00000   -0.01538   -0.04002
 57 O     2.60220    0.02508   -0.27663
 58 O    -2.60220    0.02508   -0.27663
 59 O     0.00000   -0.07532    2.42833
 60 O    -0.00000    0.01624    0.03716
 61 Mo   -0.00000    0.01389   -0.03022
 62 Mo    0.00000    0.00117   -0.02229
 63 O    -0.00139    0.00208    0.00273
 64 O     0.00139    0.00208    0.00273
 65 O    -0.00000    0.04382   -0.07652
 66 O    -0.00000    0.01683    0.02381
 67 Mo   -0.00000    0.01229    0.00162
 68 Mo   -0.00000    0.09481    0.10718
 69 O    -0.02317   -0.01755    0.03245
 70 O     0.02317   -0.01755    0.03245
 71 O     0.00000   -0.01063   -0.01137
 72 N     0.00000   -0.03758   -0.06984
 73 N     0.00000   -0.00737    0.01578
 74 O     0.00000   -0.00478    0.00506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.327291   26.274557    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.703882   27.309074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.106165   24.647988    ( 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  13:59:23  -3.34   +inf  -637.522089    3      1      
iter:   2  14:02:31  -3.65  -3.15  -637.678974    3      1      
iter:   3  14:05:44  -4.04  -2.52  -637.513617    3      1      
iter:   4  14:08:58  -4.46  -3.37  -637.514461    3      1      
iter:   5  14:12:12  -4.84  -3.93  -637.514273    3      1      
iter:   6  14:15:23  -4.84  -4.03  -637.514059    3      1      
iter:   7  14:18:36  -5.13  -4.05  -637.514022    3      1      
iter:   8  14:21:41  -5.37  -4.25  -637.513575    3      1      
iter:   9  14:24:49  -5.85  -4.44  -637.514054    2      1      
iter:  10  14:27:55  -6.14  -4.25  -637.513619    2      1      
iter:  11  14:30:58  -6.44  -4.53  -637.513768    3      1      
iter:  12  14:34:07  -6.55  -4.40  -637.513583    2      1      
iter:  13  14:37:15  -6.93  -4.52  -637.513669    2      1      
iter:  14  14:40:20  -7.02  -4.86  -637.513668    2      1      
iter:  15  14:43:27  -7.25  -5.03  -637.513659    2      1      
iter:  16  14:46:37  -7.50  -5.14  -637.513705    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239343, -42.972953, -0.264481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.809852
Potential:     -424.836409
External:        +0.000000
XC:            -437.754211
Entropy (-ST):   -1.244560
Local:          +12.889344
--------------------------
Free energy:   -638.135985
Extrapolated:  -637.513705

Fermi level: -5.11235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98307    0.04786
  0   319     -4.93008    0.03091
  0   320     -4.92277    0.02902
  0   321     -4.90229    0.02423

  1   318     -5.22931    0.33914
  1   319     -5.20870    0.32170
  1   320     -5.18953    0.30395
  1   321     -5.12904    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77840
  1 Mo    0.00000   -0.02362   -3.06975
  2 Mo    0.00000   -0.00342    2.34730
  3 O     2.47267    0.00108   -0.42497
  4 O    -2.47267    0.00108   -0.42497
  5 O     0.00000   -0.01732    2.34213
  6 O     0.00000    0.00143   -3.01928
  7 Mo    0.00000   -0.18157   -0.17336
  8 Mo   -0.00000    0.05508   -0.15824
  9 O     2.62272    0.01833   -0.24641
 10 O    -2.62272    0.01833   -0.24641
 11 O     0.00000   -0.03291    2.20375
 12 O     0.00000    0.00635    0.02082
 13 Mo    0.00000   -0.14845   -0.03536
 14 Mo    0.00000   -0.00206   -0.02390
 15 O    -0.00224    0.01214    0.01425
 16 O     0.00224    0.01214    0.01425
 17 O     0.00000   -0.08632    0.60889
 18 O     0.00000    0.00201   -0.02795
 19 Mo   -0.00000    0.02516    0.04491
 20 Mo   -0.00000    0.06950   -1.45677
 21 O    -0.12818    0.15133    0.23905
 22 O     0.12818    0.15133    0.23905
 23 O    -0.00000    0.02406   -0.05086
 24 O     0.00000   -0.00304    0.77008
 25 Mo    0.00000   -0.00217   -3.10526
 26 Mo    0.00000   -0.00197    2.35736
 27 O     2.47655   -0.00054   -0.42611
 28 O    -2.47655   -0.00054   -0.42611
 29 O    -0.00000    0.00645    2.32369
 30 O     0.00000   -0.01750   -2.99793
 31 Mo   -0.00000    0.25906   -0.09316
 32 Mo    0.00000   -0.01382    0.02693
 33 O     2.61361   -0.03269   -0.26562
 34 O    -2.61361   -0.03269   -0.26562
 35 O    -0.00000    0.03293    2.21859
 36 O     0.00000   -0.02846    0.04280
 37 Mo   -0.00000    0.16268   -0.07719
 38 Mo    0.00000    0.00685   -0.02787
 39 O     0.00138   -0.00858    0.01212
 40 O    -0.00138   -0.00858    0.01212
 41 O     0.00000   -0.04091    0.00810
 42 O     0.00000   -0.01309    0.02047
 43 Mo    0.00000   -0.01810    0.07998
 44 Mo    0.00000   -0.02610    0.15552
 45 O    -0.17264   -0.19469    0.10235
 46 O     0.17264   -0.19469    0.10235
 47 O     0.00000   -0.01068   -0.00458
 48 O     0.00000   -0.00205    0.76338
 49 Mo   -0.00000    0.01701   -3.08877
 50 Mo   -0.00000    0.00418    2.33944
 51 O     2.47120    0.00021   -0.42771
 52 O    -2.47120    0.00021   -0.42771
 53 O    -0.00000    0.01807    2.33683
 54 O    -0.00000    0.00622   -2.99423
 55 Mo    0.00000   -0.02924    0.12973
 56 Mo    0.00000   -0.01536   -0.04025
 57 O     2.60237    0.02507   -0.27669
 58 O    -2.60237    0.02507   -0.27669
 59 O     0.00000   -0.07532    2.42841
 60 O    -0.00000    0.01610    0.03721
 61 Mo   -0.00000    0.01450   -0.03109
 62 Mo    0.00000    0.00109   -0.02304
 63 O    -0.00118    0.00202    0.00264
 64 O     0.00118    0.00202    0.00264
 65 O    -0.00000    0.04356   -0.07729
 66 O    -0.00000    0.01680    0.02356
 67 Mo   -0.00000    0.01115    0.00541
 68 Mo   -0.00000    0.09716    0.11286
 69 O    -0.02518   -0.01902    0.03525
 70 O     0.02518   -0.01902    0.03525
 71 O     0.00000   -0.01025   -0.00857
 72 N     0.00000   -0.16569   -0.51286
 73 N    -0.00000    0.12010    0.42690
 74 O    -0.00000    0.00524   -0.05883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.322213   26.284902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.706069   27.314819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.104552   24.648879    ( 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  15:10:11  -3.35   +inf  -637.519361    3      1      
iter:   2  15:13:16  -3.47  -3.05  -637.848365    3      1      
iter:   3  15:16:24  -3.80  -2.38  -637.512430    3      1      
iter:   4  15:19:38  -4.46  -3.90  -637.511875    3      1      
iter:   5  15:22:47  -4.74  -3.91  -637.511882    2      1      
iter:   6  15:25:58  -4.87  -4.15  -637.512177    3      1      
iter:   7  15:29:08  -5.33  -4.04  -637.511979    2      1      
iter:   8  15:32:18  -5.57  -4.26  -637.512287    2      1      
iter:   9  15:35:30  -5.68  -4.19  -637.511631    2      1      
iter:  10  15:38:46  -6.08  -4.34  -637.511829    2      1      
iter:  11  15:42:03  -6.68  -4.49  -637.511875    2      1      
iter:  12  15:45:21  -6.61  -4.57  -637.511760    2      1      
iter:  13  15:48:36  -6.81  -4.70  -637.511866    2      1      
iter:  14  15:51:52  -7.12  -4.83  -637.511844    2      1      
iter:  15  15:55:08  -7.44  -5.00  -637.511902    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239323, -42.975784, -0.266049) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +213.035474
Potential:     -425.019703
External:        +0.000000
XC:            -437.796970
Entropy (-ST):   -1.244531
Local:          +12.891563
--------------------------
Free energy:   -638.134168
Extrapolated:  -637.511902

Fermi level: -5.11371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98437    0.04784
  0   319     -4.93143    0.03091
  0   320     -4.92417    0.02903
  0   321     -4.90366    0.02423

  1   318     -5.23068    0.33915
  1   319     -5.21002    0.32166
  1   320     -5.19096    0.30402
  1   321     -5.13037    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77906
  1 Mo    0.00000   -0.02364   -3.06950
  2 Mo    0.00000   -0.00342    2.34809
  3 O     2.47256    0.00108   -0.42489
  4 O    -2.47256    0.00108   -0.42489
  5 O     0.00000   -0.01730    2.34177
  6 O     0.00000    0.00142   -3.01936
  7 Mo    0.00000   -0.18169   -0.17356
  8 Mo   -0.00000    0.05511   -0.15879
  9 O     2.62266    0.01829   -0.24678
 10 O    -2.62266    0.01829   -0.24678
 11 O     0.00000   -0.03291    2.20393
 12 O     0.00000    0.00638    0.02088
 13 Mo    0.00000   -0.14851   -0.03518
 14 Mo    0.00000   -0.00213   -0.02361
 15 O    -0.00235    0.01225    0.01430
 16 O     0.00235    0.01225    0.01430
 17 O     0.00000   -0.08682    0.60921
 18 O     0.00000    0.00165   -0.02778
 19 Mo   -0.00000    0.02492    0.04305
 20 Mo   -0.00000    0.06998   -1.46171
 21 O    -0.12742    0.15132    0.23806
 22 O     0.12742    0.15132    0.23806
 23 O    -0.00000    0.02361   -0.05348
 24 O     0.00000   -0.00306    0.77072
 25 Mo    0.00000   -0.00216   -3.10497
 26 Mo    0.00000   -0.00196    2.35820
 27 O     2.47644   -0.00053   -0.42603
 28 O    -2.47644   -0.00053   -0.42603
 29 O    -0.00000    0.00645    2.32345
 30 O     0.00000   -0.01746   -2.99794
 31 Mo   -0.00000    0.25918   -0.09338
 32 Mo    0.00000   -0.01380    0.02640
 33 O     2.61354   -0.03265   -0.26599
 34 O    -2.61354   -0.03265   -0.26599
 35 O    -0.00000    0.03294    2.21862
 36 O     0.00000   -0.02850    0.04298
 37 Mo   -0.00000    0.16275   -0.07702
 38 Mo    0.00000    0.00663   -0.02779
 39 O     0.00134   -0.00864    0.01216
 40 O    -0.00134   -0.00864    0.01216
 41 O     0.00000   -0.04145    0.00959
 42 O     0.00000   -0.01304    0.02066
 43 Mo    0.00000   -0.01849    0.07822
 44 Mo    0.00000   -0.02830    0.19683
 45 O    -0.17241   -0.19451    0.10071
 46 O     0.17241   -0.19451    0.10071
 47 O     0.00000   -0.00956   -0.00715
 48 O     0.00000   -0.00203    0.76402
 49 Mo   -0.00000    0.01700   -3.08845
 50 Mo   -0.00000    0.00417    2.34029
 51 O     2.47109    0.00021   -0.42761
 52 O    -2.47109    0.00021   -0.42761
 53 O    -0.00000    0.01805    2.33648
 54 O    -0.00000    0.00619   -2.99423
 55 Mo    0.00000   -0.02923    0.12944
 56 Mo    0.00000   -0.01541   -0.04088
 57 O     2.60227    0.02507   -0.27708
 58 O    -2.60227    0.02507   -0.27708
 59 O     0.00000   -0.07535    2.42838
 60 O    -0.00000    0.01601    0.03726
 61 Mo   -0.00000    0.01496   -0.03133
 62 Mo    0.00000    0.00137   -0.02267
 63 O    -0.00089    0.00195    0.00281
 64 O     0.00089    0.00195    0.00281
 65 O    -0.00000    0.04360   -0.07671
 66 O    -0.00000    0.01681    0.02438
 67 Mo   -0.00000    0.01135    0.00432
 68 Mo   -0.00000    0.09778    0.11130
 69 O    -0.02637   -0.02035    0.03586
 70 O     0.02637   -0.02035    0.03586
 71 O     0.00000   -0.01059   -0.01126
 72 N     0.00000   -0.24208   -0.72094
 73 N    -0.00000    0.20963    0.67694
 74 O    -0.00000    0.01536   -0.10729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.321912   26.282887    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.704868   27.318677    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105970   24.648835    ( 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  16:18:51  -3.76   +inf  -637.529315    4      1      
iter:   2  16:22:05  -3.77  -3.02  -637.571544    4      1      
iter:   3  16:25:25  -4.00  -2.74  -637.558093    3      1      
iter:   4  16:28:45  -4.50  -2.85  -637.515943    3      1      
iter:   5  16:32:03  -4.93  -3.79  -637.515044    3      1      
iter:   6  16:35:22  -4.91  -3.84  -637.514710    3      1      
iter:   7  16:38:43  -5.00  -4.02  -637.514124    3      1      
iter:   8  16:42:01  -5.10  -3.93  -637.514051    3      1      
iter:   9  16:45:20  -5.41  -4.38  -637.513746    3      1      
iter:  10  16:48:38  -5.67  -4.22  -637.513885    2      1      
iter:  11  16:51:51  -6.04  -4.39  -637.513734    3      1      
iter:  12  16:55:04  -6.25  -4.42  -637.513706    2      1      
iter:  13  16:58:16  -6.60  -4.53  -637.513996    2      1      
iter:  14  17:01:29  -6.91  -4.49  -637.513815    2      1      
iter:  15  17:04:46  -6.98  -4.80  -637.513919    2      1      
iter:  16  17:08:00  -7.13  -4.72  -637.513716    2      1      
iter:  17  17:11:06  -7.34  -4.57  -637.513819    2      1      
iter:  18  17:14:01  -7.46  -5.11  -637.513816    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239303, -42.978522, -0.263623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.214477
Potential:     -424.371168
External:        +0.000000
XC:            -437.625488
Entropy (-ST):   -1.244668
Local:          +12.890698
--------------------------
Free energy:   -638.136150
Extrapolated:  -637.513816

Fermi level: -5.11116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98208    0.04794
  0   319     -4.92893    0.03092
  0   320     -4.92142    0.02898
  0   321     -4.90107    0.02423

  1   318     -5.22806    0.33909
  1   319     -5.20763    0.32180
  1   320     -5.18814    0.30377
  1   321     -5.12806    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77934
  1 Mo    0.00000   -0.02365   -3.06822
  2 Mo    0.00000   -0.00342    2.35000
  3 O     2.47311    0.00107   -0.42401
  4 O    -2.47311    0.00107   -0.42401
  5 O     0.00000   -0.01733    2.34221
  6 O     0.00000    0.00143   -3.01923
  7 Mo    0.00000   -0.18150   -0.17325
  8 Mo   -0.00000    0.05508   -0.15810
  9 O     2.62276    0.01831   -0.24649
 10 O    -2.62276    0.01831   -0.24649
 11 O     0.00000   -0.03294    2.20360
 12 O     0.00000    0.00643    0.02085
 13 Mo    0.00000   -0.14867   -0.03457
 14 Mo    0.00000   -0.00207   -0.02299
 15 O    -0.00237    0.01209    0.01463
 16 O     0.00237    0.01209    0.01463
 17 O     0.00000   -0.08668    0.61035
 18 O     0.00000    0.00183   -0.02701
 19 Mo   -0.00000    0.02554    0.04146
 20 Mo   -0.00000    0.06951   -1.46039
 21 O    -0.12760    0.15131    0.23469
 22 O     0.12760    0.15131    0.23469
 23 O    -0.00000    0.02378   -0.05373
 24 O     0.00000   -0.00303    0.77101
 25 Mo    0.00000   -0.00216   -3.10371
 26 Mo    0.00000   -0.00196    2.36009
 27 O     2.47701   -0.00054   -0.42514
 28 O    -2.47701   -0.00054   -0.42514
 29 O    -0.00000    0.00646    2.32375
 30 O     0.00000   -0.01752   -2.99785
 31 Mo   -0.00000    0.25900   -0.09299
 32 Mo    0.00000   -0.01383    0.02692
 33 O     2.61367   -0.03269   -0.26570
 34 O    -2.61367   -0.03269   -0.26570
 35 O    -0.00000    0.03291    2.21846
 36 O     0.00000   -0.02850    0.04283
 37 Mo   -0.00000    0.16294   -0.07662
 38 Mo    0.00000    0.00687   -0.02667
 39 O     0.00125   -0.00857    0.01230
 40 O    -0.00125   -0.00857    0.01230
 41 O     0.00000   -0.04111    0.00925
 42 O     0.00000   -0.01318    0.02024
 43 Mo    0.00000   -0.01856    0.07668
 44 Mo    0.00000   -0.02773    0.18860
 45 O    -0.17287   -0.19417    0.09860
 46 O     0.17287   -0.19417    0.09860
 47 O     0.00000   -0.00992   -0.00871
 48 O     0.00000   -0.00204    0.76430
 49 Mo   -0.00000    0.01702   -3.08722
 50 Mo   -0.00000    0.00418    2.34213
 51 O     2.47165    0.00022   -0.42673
 52 O    -2.47165    0.00022   -0.42673
 53 O    -0.00000    0.01806    2.33690
 54 O    -0.00000    0.00623   -2.99416
 55 Mo    0.00000   -0.02925    0.12979
 56 Mo    0.00000   -0.01534   -0.04022
 57 O     2.60241    0.02508   -0.27675
 58 O    -2.60241    0.02508   -0.27675
 59 O     0.00000   -0.07531    2.42826
 60 O    -0.00000    0.01601    0.03729
 61 Mo   -0.00000    0.01456   -0.03067
 62 Mo    0.00000    0.00114   -0.02200
 63 O    -0.00128    0.00207    0.00280
 64 O     0.00128    0.00207    0.00280
 65 O    -0.00000    0.04396   -0.07536
 66 O    -0.00000    0.01697    0.02386
 67 Mo   -0.00000    0.01105    0.00345
 68 Mo   -0.00000    0.09686    0.10855
 69 O    -0.02614   -0.01982    0.03263
 70 O     0.02614   -0.01982    0.03263
 71 O     0.00000   -0.01041   -0.01203
 72 N     0.00000   -0.00910   -0.01763
 73 N     0.00000   -0.06943   -0.01127
 74 O    -0.00000    0.00554   -0.09949

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.317001   26.293969    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.705823   27.326037    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.105152   24.649326    ( 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  17:26:07  -3.32   +inf  -637.515003    3      1      
iter:   2  17:29:18  -4.09  -3.75  -637.513437    3      1      
iter:   3  17:32:32  -4.52  -3.29  -637.514518    2      1      
iter:   4  17:35:45  -4.88  -3.79  -637.513641    3      1      
iter:   5  17:38:58  -4.76  -3.82  -637.514127    3      1      
iter:   6  17:42:09  -5.01  -3.86  -637.513390    2      1      
iter:   7  17:45:21  -5.71  -4.32  -637.513502    2      1      
iter:   8  17:48:31  -5.76  -4.30  -637.512954    3      1      
iter:   9  17:51:44  -6.06  -4.31  -637.513374    2      1      
iter:  10  17:54:57  -6.39  -4.53  -637.513483    3      1      
iter:  11  17:58:09  -6.52  -4.36  -637.513175    2      1      
iter:  12  18:01:19  -7.06  -4.54  -637.513238    2      1      
iter:  13  18:04:32  -7.08  -4.90  -637.513265    2      1      
iter:  14  18:07:47  -7.26  -4.96  -637.513124    2      1      
iter:  15  18:11:00  -7.52  -4.71  -637.513276    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239323, -42.980206, -0.267123) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.360304
Potential:     -424.482174
External:        +0.000000
XC:            -437.661613
Entropy (-ST):   -1.244610
Local:          +12.892512
--------------------------
Free energy:   -638.135581
Extrapolated:  -637.513276

Fermi level: -5.11457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98538    0.04790
  0   319     -4.93232    0.03092
  0   320     -4.92490    0.02900
  0   321     -4.90449    0.02423

  1   318     -5.23153    0.33914
  1   319     -5.21103    0.32180
  1   320     -5.19163    0.30384
  1   321     -5.13136    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77887
  1 Mo    0.00000   -0.02366   -3.06932
  2 Mo    0.00000   -0.00342    2.34823
  3 O     2.47282    0.00107   -0.42475
  4 O    -2.47282    0.00107   -0.42475
  5 O     0.00000   -0.01732    2.34203
  6 O     0.00000    0.00144   -3.01980
  7 Mo    0.00000   -0.18155   -0.17335
  8 Mo   -0.00000    0.05509   -0.15828
  9 O     2.62288    0.01830   -0.24654
 10 O    -2.62288    0.01830   -0.24654
 11 O     0.00000   -0.03293    2.20386
 12 O     0.00000    0.00643    0.02115
 13 Mo    0.00000   -0.14873   -0.03456
 14 Mo    0.00000   -0.00207   -0.02290
 15 O    -0.00236    0.01211    0.01468
 16 O     0.00236    0.01211    0.01468
 17 O     0.00000   -0.08674    0.60901
 18 O     0.00000    0.00192   -0.02761
 19 Mo   -0.00000    0.02559    0.04429
 20 Mo   -0.00000    0.06995   -1.46199
 21 O    -0.12799    0.15130    0.23813
 22 O     0.12799    0.15130    0.23813
 23 O    -0.00000    0.02386   -0.05440
 24 O     0.00000   -0.00305    0.77054
 25 Mo    0.00000   -0.00215   -3.10484
 26 Mo    0.00000   -0.00196    2.35831
 27 O     2.47671   -0.00053   -0.42589
 28 O    -2.47671   -0.00053   -0.42589
 29 O    -0.00000    0.00644    2.32359
 30 O     0.00000   -0.01750   -2.99843
 31 Mo   -0.00000    0.25906   -0.09312
 32 Mo    0.00000   -0.01384    0.02676
 33 O     2.61378   -0.03267   -0.26576
 34 O    -2.61378   -0.03267   -0.26576
 35 O    -0.00000    0.03292    2.21870
 36 O     0.00000   -0.02854    0.04307
 37 Mo   -0.00000    0.16293   -0.07659
 38 Mo    0.00000    0.00684   -0.02678
 39 O     0.00130   -0.00859    0.01245
 40 O    -0.00130   -0.00859    0.01245
 41 O     0.00000   -0.04142    0.00990
 42 O     0.00000   -0.01315    0.01999
 43 Mo    0.00000   -0.01877    0.07956
 44 Mo    0.00000   -0.02831    0.21674
 45 O    -0.17284   -0.19411    0.10103
 46 O     0.17284   -0.19411    0.10103
 47 O     0.00000   -0.00943   -0.00777
 48 O     0.00000   -0.00204    0.76383
 49 Mo   -0.00000    0.01702   -3.08832
 50 Mo   -0.00000    0.00418    2.34038
 51 O     2.47135    0.00021   -0.42748
 52 O    -2.47135    0.00021   -0.42748
 53 O    -0.00000    0.01807    2.33674
 54 O    -0.00000    0.00621   -2.99472
 55 Mo    0.00000   -0.02925    0.12972
 56 Mo    0.00000   -0.01534   -0.04039
 57 O     2.60250    0.02508   -0.27682
 58 O    -2.60250    0.02508   -0.27682
 59 O     0.00000   -0.07532    2.42852
 60 O    -0.00000    0.01599    0.03755
 61 Mo   -0.00000    0.01488   -0.03090
 62 Mo    0.00000    0.00115   -0.02213
 63 O    -0.00129    0.00205    0.00300
 64 O     0.00129    0.00205    0.00300
 65 O    -0.00000    0.04372   -0.07644
 66 O    -0.00000    0.01687    0.02368
 67 Mo   -0.00000    0.01105    0.00621
 68 Mo   -0.00000    0.09753    0.11149
 69 O    -0.02672   -0.02031    0.03548
 70 O     0.02672   -0.02031    0.03548
 71 O     0.00000   -0.01083   -0.01174
 72 N     0.00000   -0.01462   -0.25220
 73 N    -0.00000    0.04822    0.21115
 74 O    -0.00000    0.00953   -0.12805

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.312263   26.305116    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.706479   27.333920    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.104564   24.649541    ( 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  18:30:21  -3.32   +inf  -637.511982    3      1      
iter:   2  18:33:32  -4.04  -3.54  -637.537676    2      1      
iter:   3  18:36:41  -4.41  -2.99  -637.512764    3      1      
iter:   4  18:39:50  -4.87  -3.63  -637.513073    3      1      
iter:   5  18:42:59  -4.78  -3.99  -637.513041    2      1      
iter:   6  18:46:07  -5.02  -4.24  -637.512793    3      1      
iter:   7  18:49:16  -5.79  -4.33  -637.512908    2      1      
iter:   8  18:52:26  -5.74  -4.34  -637.512506    3      1      
iter:   9  18:55:35  -6.21  -4.45  -637.512988    2      1      
iter:  10  18:58:46  -6.28  -4.30  -637.512553    2      1      
iter:  11  19:01:51  -6.57  -4.32  -637.512689    2      1      
iter:  12  19:05:04  -7.24  -4.77  -637.512685    2      1      
iter:  13  19:08:19  -7.18  -4.90  -637.512659    2      1      
iter:  14  19:11:30  -7.68  -5.06  -637.512659    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239311, -42.983624, -0.268059) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.537427
Potential:     -424.626385
External:        +0.000000
XC:            -437.694559
Entropy (-ST):   -1.244663
Local:          +12.893189
--------------------------
Free energy:   -638.134990
Extrapolated:  -637.512659

Fermi level: -5.11525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98616    0.04793
  0   319     -4.93302    0.03092
  0   320     -4.92553    0.02898
  0   321     -4.90518    0.02423

  1   318     -5.23217    0.33910
  1   319     -5.21171    0.32179
  1   320     -5.19225    0.30378
  1   321     -5.13213    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77918
  1 Mo    0.00000   -0.02367   -3.06867
  2 Mo    0.00000   -0.00342    2.34935
  3 O     2.47311    0.00107   -0.42437
  4 O    -2.47311    0.00107   -0.42437
  5 O     0.00000   -0.01732    2.34246
  6 O     0.00000    0.00143   -3.01891
  7 Mo    0.00000   -0.18155   -0.17296
  8 Mo   -0.00000    0.05509   -0.15793
  9 O     2.62281    0.01831   -0.24626
 10 O    -2.62281    0.01831   -0.24626
 11 O     0.00000   -0.03295    2.20378
 12 O     0.00000    0.00639    0.02117
 13 Mo    0.00000   -0.14882   -0.03489
 14 Mo    0.00000   -0.00211   -0.02338
 15 O    -0.00252    0.01211    0.01458
 16 O     0.00252    0.01211    0.01458
 17 O     0.00000   -0.08701    0.60852
 18 O     0.00000    0.00193   -0.02816
 19 Mo   -0.00000    0.02562    0.04392
 20 Mo   -0.00000    0.07075   -1.46494
 21 O    -0.12798    0.15147    0.23774
 22 O     0.12798    0.15147    0.23774
 23 O    -0.00000    0.02417   -0.05593
 24 O     0.00000   -0.00305    0.77083
 25 Mo    0.00000   -0.00212   -3.10416
 26 Mo    0.00000   -0.00196    2.35944
 27 O     2.47700   -0.00054   -0.42550
 28 O    -2.47700   -0.00054   -0.42550
 29 O    -0.00000    0.00644    2.32405
 30 O     0.00000   -0.01753   -2.99753
 31 Mo   -0.00000    0.25906   -0.09277
 32 Mo    0.00000   -0.01386    0.02706
 33 O     2.61372   -0.03268   -0.26548
 34 O    -2.61372   -0.03268   -0.26548
 35 O    -0.00000    0.03292    2.21855
 36 O     0.00000   -0.02860    0.04314
 37 Mo   -0.00000    0.16319   -0.07676
 38 Mo    0.00000    0.00682   -0.02703
 39 O     0.00117   -0.00861    0.01236
 40 O    -0.00117   -0.00861    0.01236
 41 O     0.00000   -0.04167    0.00996
 42 O     0.00000   -0.01307    0.01961
 43 Mo    0.00000   -0.01872    0.07974
 44 Mo    0.00000   -0.02980    0.22683
 45 O    -0.17277   -0.19420    0.10049
 46 O     0.17277   -0.19420    0.10049
 47 O     0.00000   -0.00926   -0.00906
 48 O     0.00000   -0.00204    0.76412
 49 Mo   -0.00000    0.01701   -3.08764
 50 Mo   -0.00000    0.00418    2.34149
 51 O     2.47164    0.00022   -0.42709
 52 O    -2.47164    0.00022   -0.42709
 53 O    -0.00000    0.01807    2.33715
 54 O    -0.00000    0.00625   -2.99384
 55 Mo    0.00000   -0.02925    0.13006
 56 Mo    0.00000   -0.01532   -0.04011
 57 O     2.60244    0.02508   -0.27654
 58 O    -2.60244    0.02508   -0.27654
 59 O     0.00000   -0.07531    2.42842
 60 O    -0.00000    0.01603    0.03756
 61 Mo   -0.00000    0.01493   -0.03129
 62 Mo    0.00000    0.00121   -0.02246
 63 O    -0.00142    0.00208    0.00291
 64 O     0.00142    0.00208    0.00291
 65 O    -0.00000    0.04377   -0.07649
 66 O    -0.00000    0.01678    0.02336
 67 Mo   -0.00000    0.01074    0.00632
 68 Mo   -0.00000    0.09757    0.11063
 69 O    -0.02728   -0.02072    0.03558
 70 O     0.02728   -0.02072    0.03558
 71 O     0.00000   -0.01103   -0.01320
 72 N     0.00000   -0.07802   -0.36117
 73 N    -0.00000    0.12767    0.36040
 74 O    -0.00000    0.01161   -0.13898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.307333   26.316403    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.707220   27.341885    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.103941   24.649743    ( 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  19:32:57  -3.31   +inf  -637.513026    3      1      
iter:   2  19:36:03  -4.12  -4.03  -637.512244    3      1      
iter:   3  19:39:09  -4.59  -3.99  -637.515205    2      1      
iter:   4  19:42:16  -4.81  -3.59  -637.512304    2      1      
iter:   5  19:45:26  -4.77  -3.56  -637.513595    3      1      
iter:   6  19:48:39  -5.16  -3.74  -637.512485    2      1      
iter:   7  19:51:51  -5.86  -4.44  -637.512581    2      1      
iter:   8  19:54:59  -5.76  -4.38  -637.512264    3      1      
iter:   9  19:58:05  -6.07  -4.58  -637.512495    2      1      
iter:  10  20:01:17  -6.41  -4.59  -637.512323    2      1      
iter:  11  20:04:29  -7.03  -4.68  -637.512354    2      1      
iter:  12  20:07:40  -6.91  -4.82  -637.512373    2      1      
iter:  13  20:10:50  -7.23  -5.05  -637.512400    2      1      
iter:  14  20:14:00  -7.68  -5.02  -637.512276    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239356, -42.986584, -0.270236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.679304
Potential:     -424.739323
External:        +0.000000
XC:            -437.722514
Entropy (-ST):   -1.244905
Local:          +12.892710
--------------------------
Free energy:   -638.134728
Extrapolated:  -637.512276

Fermi level: -5.11690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98830    0.04812
  0   319     -4.93474    0.03094
  0   320     -4.92689    0.02891
  0   321     -4.90667    0.02419

  1   318     -5.23366    0.33898
  1   319     -5.21361    0.32201
  1   320     -5.19350    0.30339
  1   321     -5.13419    0.24138



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77863
  1 Mo    0.00000   -0.02369   -3.06782
  2 Mo    0.00000   -0.00342    2.35027
  3 O     2.47422    0.00107   -0.42403
  4 O    -2.47422    0.00107   -0.42403
  5 O     0.00000   -0.01736    2.34310
  6 O     0.00000    0.00144   -3.01841
  7 Mo    0.00000   -0.18149   -0.17230
  8 Mo   -0.00000    0.05510   -0.15727
  9 O     2.62294    0.01829   -0.24592
 10 O    -2.62294    0.01829   -0.24592
 11 O     0.00000   -0.03300    2.20391
 12 O     0.00000    0.00646    0.02165
 13 Mo    0.00000   -0.14888   -0.03351
 14 Mo    0.00000   -0.00212   -0.02194
 15 O    -0.00272    0.01202    0.01506
 16 O     0.00272    0.01202    0.01506
 17 O     0.00000   -0.08711    0.60901
 18 O     0.00000    0.00199   -0.02739
 19 Mo   -0.00000    0.02553    0.04350
 20 Mo   -0.00000    0.07078   -1.46574
 21 O    -0.12837    0.15143    0.23790
 22 O     0.12837    0.15143    0.23790
 23 O    -0.00000    0.02416   -0.05617
 24 O     0.00000   -0.00305    0.77028
 25 Mo    0.00000   -0.00210   -3.10332
 26 Mo    0.00000   -0.00196    2.36034
 27 O     2.47810   -0.00053   -0.42517
 28 O    -2.47810   -0.00053   -0.42517
 29 O    -0.00000    0.00645    2.32460
 30 O     0.00000   -0.01761   -2.99701
 31 Mo   -0.00000    0.25901   -0.09202
 32 Mo    0.00000   -0.01388    0.02761
 33 O     2.61387   -0.03268   -0.26514
 34 O    -2.61387   -0.03268   -0.26514
 35 O    -0.00000    0.03288    2.21876
 36 O     0.00000   -0.02862    0.04342
 37 Mo   -0.00000    0.16351   -0.07533
 38 Mo    0.00000    0.00676   -0.02507
 39 O     0.00096   -0.00867    0.01262
 40 O    -0.00096   -0.00867    0.01262
 41 O     0.00000   -0.04200    0.01040
 42 O     0.00000   -0.01328    0.01971
 43 Mo    0.00000   -0.01854    0.07883
 44 Mo    0.00000   -0.03102    0.23419
 45 O    -0.17285   -0.19422    0.10013
 46 O     0.17285   -0.19422    0.10013
 47 O     0.00000   -0.00827   -0.00942
 48 O     0.00000   -0.00203    0.76355
 49 Mo   -0.00000    0.01701   -3.08681
 50 Mo   -0.00000    0.00417    2.34237
 51 O     2.47274    0.00021   -0.42676
 52 O    -2.47274    0.00021   -0.42676
 53 O    -0.00000    0.01810    2.33781
 54 O    -0.00000    0.00630   -2.99332
 55 Mo    0.00000   -0.02927    0.13074
 56 Mo    0.00000   -0.01529   -0.03957
 57 O     2.60258    0.02509   -0.27619
 58 O    -2.60258    0.02509   -0.27619
 59 O     0.00000   -0.07529    2.42863
 60 O    -0.00000    0.01592    0.03807
 61 Mo   -0.00000    0.01487   -0.03011
 62 Mo    0.00000    0.00139   -0.02098
 63 O    -0.00174    0.00223    0.00309
 64 O     0.00174    0.00223    0.00309
 65 O    -0.00000    0.04370   -0.07563
 66 O    -0.00000    0.01697    0.02362
 67 Mo   -0.00000    0.01056    0.00643
 68 Mo   -0.00000    0.09816    0.11117
 69 O    -0.02790   -0.02105    0.03589
 70 O     0.02790   -0.02105    0.03589
 71 O     0.00000   -0.01166   -0.01364
 72 N     0.00000   -0.20095   -0.51384
 73 N    -0.00000    0.13249    0.46878
 74 O    -0.00000    0.01255   -0.14696

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.301902   26.328173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.707996   27.350078    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.103245   24.649574    ( 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  20:36:48  -3.24   +inf  -637.584748    3      1      
iter:   2  20:39:57  -2.89  -2.72  -638.890083    3      1      
iter:   3  20:43:09  -3.26  -2.01  -637.514665    3      1      
iter:   4  20:46:22  -3.86  -3.51  -637.513450    3      1      
iter:   5  20:49:34  -4.46  -3.69  -637.512425    3      1      
iter:   6  20:52:45  -4.61  -4.02  -637.511588    3      1      
iter:   7  20:55:53  -4.84  -4.22  -637.511917    2      1      
iter:   8  20:59:02  -5.26  -4.28  -637.511314    2      1      
iter:   9  21:02:10  -5.51  -4.15  -637.512080    2      1      
iter:  10  21:05:19  -5.90  -4.24  -637.511737    2      1      
iter:  11  21:08:28  -6.03  -4.49  -637.511874    3      1      
iter:  12  21:11:35  -6.32  -4.31  -637.511645    2      1      
iter:  13  21:14:44  -6.46  -4.52  -637.511656    3      1      
iter:  14  21:17:52  -6.69  -4.89  -637.511691    2      1      
iter:  15  21:21:04  -7.11  -4.99  -637.511579    2      1      
iter:  16  21:24:15  -7.24  -4.75  -637.511761    2      1      
iter:  17  21:27:23  -7.66  -4.92  -637.511642    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239383, -42.990709, -0.270229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.844395
Potential:     -424.867366
External:        +0.000000
XC:            -437.757138
Entropy (-ST):   -1.244769
Local:          +12.890851
--------------------------
Free energy:   -638.134026
Extrapolated:  -637.511642

Fermi level: -5.11729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98843    0.04802
  0   319     -4.93507    0.03093
  0   320     -4.92757    0.02898
  0   321     -4.90710    0.02420

  1   318     -5.23411    0.33904
  1   319     -5.21382    0.32186
  1   320     -5.19413    0.30363
  1   321     -5.13432    0.24110



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77863
  1 Mo    0.00000   -0.02369   -3.06843
  2 Mo    0.00000   -0.00339    2.34938
  3 O     2.47362    0.00111   -0.42424
  4 O    -2.47362    0.00111   -0.42424
  5 O     0.00000   -0.01735    2.34299
  6 O     0.00000    0.00145   -3.01890
  7 Mo    0.00000   -0.18150   -0.17263
  8 Mo   -0.00000    0.05510   -0.15721
  9 O     2.62286    0.01832   -0.24587
 10 O    -2.62286    0.01832   -0.24587
 11 O     0.00000   -0.03295    2.20386
 12 O     0.00000    0.00655    0.02178
 13 Mo    0.00000   -0.14904   -0.03416
 14 Mo    0.00000   -0.00213   -0.02246
 15 O    -0.00270    0.01211    0.01496
 16 O     0.00270    0.01211    0.01496
 17 O     0.00000   -0.08741    0.60785
 18 O     0.00000    0.00189   -0.02809
 19 Mo   -0.00000    0.02516    0.04486
 20 Mo   -0.00000    0.07061   -1.46675
 21 O    -0.12770    0.15152    0.23854
 22 O     0.12770    0.15152    0.23854
 23 O    -0.00000    0.02403   -0.05460
 24 O     0.00000   -0.00307    0.77026
 25 Mo    0.00000   -0.00211   -3.10399
 26 Mo    0.00000   -0.00199    2.35947
 27 O     2.47747   -0.00055   -0.42537
 28 O    -2.47747   -0.00055   -0.42537
 29 O    -0.00000    0.00642    2.32440
 30 O     0.00000   -0.01759   -2.99753
 31 Mo   -0.00000    0.25903   -0.09234
 32 Mo    0.00000   -0.01390    0.02751
 33 O     2.61381   -0.03270   -0.26506
 34 O    -2.61381   -0.03270   -0.26506
 35 O    -0.00000    0.03288    2.21874
 36 O     0.00000   -0.02869    0.04352
 37 Mo   -0.00000    0.16376   -0.07621
 38 Mo    0.00000    0.00680   -0.02607
 39 O     0.00097   -0.00866    0.01261
 40 O    -0.00097   -0.00866    0.01261
 41 O     0.00000   -0.04226    0.01010
 42 O     0.00000   -0.01302    0.01992
 43 Mo    0.00000   -0.01856    0.08025
 44 Mo    0.00000   -0.03255    0.22853
 45 O    -0.17218   -0.19479    0.10012
 46 O     0.17218   -0.19479    0.10012
 47 O     0.00000   -0.00826   -0.00831
 48 O     0.00000   -0.00202    0.76355
 49 Mo   -0.00000    0.01702   -3.08744
 50 Mo   -0.00000    0.00418    2.34153
 51 O     2.47215    0.00019   -0.42696
 52 O    -2.47215    0.00019   -0.42696
 53 O    -0.00000    0.01811    2.33771
 54 O    -0.00000    0.00627   -2.99382
 55 Mo    0.00000   -0.02928    0.13040
 56 Mo    0.00000   -0.01527   -0.03947
 57 O     2.60253    0.02508   -0.27610
 58 O    -2.60253    0.02508   -0.27610
 59 O     0.00000   -0.07531    2.42850
 60 O    -0.00000    0.01584    0.03822
 61 Mo   -0.00000    0.01498   -0.03124
 62 Mo    0.00000    0.00131   -0.02181
 63 O    -0.00143    0.00212    0.00310
 64 O     0.00143    0.00212    0.00310
 65 O    -0.00000    0.04384   -0.07653
 66 O    -0.00000    0.01679    0.02393
 67 Mo   -0.00000    0.01079    0.00785
 68 Mo   -0.00000    0.09904    0.11353
 69 O    -0.02784   -0.02109    0.03659
 70 O     0.02784   -0.02109    0.03659
 71 O     0.00000   -0.01174   -0.01243
 72 N     0.00000   -0.24522   -0.59478
 73 N    -0.00000    0.21157    0.60917
 74 O    -0.00000    0.01608   -0.13624

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.295873   26.340062    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.708527   27.359161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.102767   24.650091    ( 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  21:42:22  -3.24   +inf  -637.531800    3      1      
iter:   2  21:45:30  -3.43  -3.02  -637.818275    3      1      
iter:   3  21:48:39  -3.75  -2.34  -637.512548    3      1      
iter:   4  21:51:48  -4.29  -3.69  -637.511923    3      1      
iter:   5  21:54:59  -4.66  -4.01  -637.511176    3      1      
iter:   6  21:58:11  -4.70  -4.20  -637.511464    2      1      
iter:   7  22:01:22  -5.40  -4.31  -637.511437    2      1      
iter:   8  22:04:30  -5.70  -4.60  -637.511579    2      1      
iter:   9  22:07:36  -5.86  -4.50  -637.511239    2      1      
iter:  10  22:10:48  -6.34  -4.55  -637.511437    2      1      
iter:  11  22:14:03  -6.58  -4.65  -637.511409    2      1      
iter:  12  22:17:14  -6.85  -4.73  -637.511261    2      1      
iter:  13  22:20:25  -6.92  -4.69  -637.511369    2      1      
iter:  14  22:23:39  -7.24  -5.09  -637.511332    2      1      
iter:  15  22:26:58  -7.28  -5.00  -637.511393    2      1      
iter:  16  22:30:07  -7.61  -5.26  -637.511359    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239389, -42.995105, -0.271672) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.819365
Potential:     -424.850217
External:        +0.000000
XC:            -437.750417
Entropy (-ST):   -1.244709
Local:          +12.892264
--------------------------
Free energy:   -638.133714
Extrapolated:  -637.511359

Fermi level: -5.11879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98970    0.04793
  0   319     -4.93653    0.03092
  0   320     -4.92915    0.02900
  0   321     -4.90873    0.02423

  1   318     -5.23565    0.33906
  1   319     -5.21514    0.32170
  1   320     -5.19579    0.30378
  1   321     -5.13568    0.24094



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77916
  1 Mo    0.00000   -0.02371   -3.06827
  2 Mo    0.00000   -0.00341    2.34994
  3 O     2.47318    0.00107   -0.42401
  4 O    -2.47318    0.00107   -0.42401
  5 O     0.00000   -0.01733    2.34267
  6 O     0.00000    0.00145   -3.01905
  7 Mo    0.00000   -0.18153   -0.17375
  8 Mo   -0.00000    0.05510   -0.15801
  9 O     2.62250    0.01830   -0.24634
 10 O    -2.62250    0.01830   -0.24634
 11 O     0.00000   -0.03294    2.20357
 12 O     0.00000    0.00651    0.02151
 13 Mo    0.00000   -0.14925   -0.03527
 14 Mo    0.00000   -0.00209   -0.02352
 15 O    -0.00251    0.01209    0.01447
 16 O     0.00251    0.01209    0.01447
 17 O     0.00000   -0.08772    0.60734
 18 O     0.00000    0.00187   -0.02815
 19 Mo   -0.00000    0.02504    0.04434
 20 Mo   -0.00000    0.07113   -1.46899
 21 O    -0.12752    0.15181    0.23759
 22 O     0.12752    0.15181    0.23759
 23 O    -0.00000    0.02399   -0.05449
 24 O     0.00000   -0.00306    0.77078
 25 Mo    0.00000   -0.00208   -3.10380
 26 Mo    0.00000   -0.00196    2.36000
 27 O     2.47707   -0.00053   -0.42514
 28 O    -2.47707   -0.00053   -0.42514
 29 O    -0.00000    0.00642    2.32410
 30 O     0.00000   -0.01753   -2.99764
 31 Mo   -0.00000    0.25904   -0.09352
 32 Mo    0.00000   -0.01390    0.02662
 33 O     2.61343   -0.03268   -0.26551
 34 O    -2.61343   -0.03268   -0.26551
 35 O    -0.00000    0.03293    2.21837
 36 O     0.00000   -0.02872    0.04330
 37 Mo   -0.00000    0.16372   -0.07736
 38 Mo    0.00000    0.00685   -0.02760
 39 O     0.00119   -0.00858    0.01221
 40 O    -0.00119   -0.00858    0.01221
 41 O     0.00000   -0.04250    0.01086
 42 O     0.00000   -0.01320    0.01993
 43 Mo    0.00000   -0.01803    0.08014
 44 Mo    0.00000   -0.03395    0.25345
 45 O    -0.17236   -0.19457    0.09908
 46 O     0.17236   -0.19457    0.09908
 47 O     0.00000   -0.00878   -0.00867
 48 O     0.00000   -0.00203    0.76408
 49 Mo   -0.00000    0.01702   -3.08727
 50 Mo   -0.00000    0.00417    2.34207
 51 O     2.47171    0.00022   -0.42674
 52 O    -2.47171    0.00022   -0.42674
 53 O    -0.00000    0.01809    2.33736
 54 O    -0.00000    0.00622   -2.99395
 55 Mo    0.00000   -0.02926    0.12932
 56 Mo    0.00000   -0.01528   -0.04027
 57 O     2.60215    0.02507   -0.27656
 58 O    -2.60215    0.02507   -0.27656
 59 O     0.00000   -0.07534    2.42812
 60 O    -0.00000    0.01583    0.03787
 61 Mo   -0.00000    0.01540   -0.03274
 62 Mo    0.00000    0.00118   -0.02306
 63 O    -0.00136    0.00204    0.00271
 64 O     0.00136    0.00204    0.00271
 65 O    -0.00000    0.04398   -0.07676
 66 O    -0.00000    0.01698    0.02356
 67 Mo   -0.00000    0.00992    0.00826
 68 Mo   -0.00000    0.09924    0.11447
 69 O    -0.02884   -0.02178    0.03614
 70 O     0.02884   -0.02178    0.03614
 71 O     0.00000   -0.01118   -0.01249
 72 N     0.00000   -0.26352   -0.71914
 73 N    -0.00000    0.24530    0.62596
 74 O    -0.00000    0.01613   -0.16026

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.289074   26.353123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.706828   27.370810    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.103284   24.650816    ( 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  22:45:06  -3.14   +inf  -637.511990    3      1      
iter:   2  22:48:16  -3.98  -3.72  -637.510487    2      1      
iter:   3  22:51:25  -4.46  -3.32  -637.513175    2      1      
iter:   4  22:54:36  -4.77  -3.58  -637.511101    3      1      
iter:   5  22:57:47  -4.55  -3.58  -637.510354    2      1      
iter:   6  23:00:57  -5.29  -4.09  -637.510669    2      1      
iter:   7  23:04:13  -5.67  -4.44  -637.510350    2      1      
iter:   8  23:07:29  -5.61  -4.38  -637.510643    2      1      
iter:   9  23:10:43  -6.09  -4.50  -637.510051    2      1      
iter:  10  23:13:57  -6.04  -3.97  -637.510647    2      1      
iter:  11  23:17:14  -6.56  -4.70  -637.510703    2      1      
iter:  12  23:20:24  -6.63  -4.61  -637.510486    2      1      
iter:  13  23:23:35  -7.00  -4.76  -637.510534    2      1      
iter:  14  23:26:49  -7.58  -4.89  -637.510572    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239410, -43.001620, -0.272974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.611676
Potential:     -424.683416
External:        +0.000000
XC:            -437.710783
Entropy (-ST):   -1.244642
Local:          +12.894272
--------------------------
Free energy:   -638.132893
Extrapolated:  -637.510572

Fermi level: -5.12031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99107    0.04788
  0   319     -4.93805    0.03091
  0   320     -4.93069    0.02901
  0   321     -4.91030    0.02424

  1   318     -5.23724    0.33912
  1   319     -5.21664    0.32168
  1   320     -5.19740    0.30387
  1   321     -5.13711    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.77945
  1 Mo    0.00000   -0.02372   -3.06895
  2 Mo    0.00000   -0.00339    2.34906
  3 O     2.47305    0.00107   -0.42416
  4 O    -2.47305    0.00107   -0.42416
  5 O     0.00000   -0.01731    2.34221
  6 O     0.00000    0.00144   -3.01941
  7 Mo    0.00000   -0.18155   -0.17330
  8 Mo   -0.00000    0.05513   -0.15849
  9 O     2.62254    0.01829   -0.24655
 10 O    -2.62254    0.01829   -0.24655
 11 O     0.00000   -0.03293    2.20343
 12 O     0.00000    0.00650    0.02119
 13 Mo    0.00000   -0.14943   -0.03501
 14 Mo    0.00000   -0.00206   -0.02388
 15 O    -0.00233    0.01208    0.01425
 16 O     0.00233    0.01208    0.01425
 17 O     0.00000   -0.08781    0.60701
 18 O    -0.00000    0.00203   -0.02807
 19 Mo   -0.00000    0.02514    0.04570
 20 Mo   -0.00000    0.07181   -1.46765
 21 O    -0.12758    0.15194    0.23752
 22 O     0.12758    0.15194    0.23752
 23 O    -0.00000    0.02417   -0.05451
 24 O     0.00000   -0.00306    0.77108
 25 Mo    0.00000   -0.00204   -3.10445
 26 Mo    0.00000   -0.00197    2.35912
 27 O     2.47692   -0.00051   -0.42529
 28 O    -2.47692   -0.00051   -0.42529
 29 O    -0.00000    0.00641    2.32373
 30 O     0.00000   -0.01750   -2.99803
 31 Mo   -0.00000    0.25908   -0.09310
 32 Mo    0.00000   -0.01391    0.02627
 33 O     2.61346   -0.03265   -0.26576
 34 O    -2.61346   -0.03265   -0.26576
 35 O    -0.00000    0.03292    2.21826
 36 O     0.00000   -0.02876    0.04317
 37 Mo   -0.00000    0.16375   -0.07729
 38 Mo    0.00000    0.00687   -0.02801
 39 O     0.00140   -0.00853    0.01208
 40 O    -0.00140   -0.00853    0.01208
 41 O     0.00000   -0.04245    0.01206
 42 O     0.00000   -0.01313    0.01979
 43 Mo    0.00000   -0.01806    0.08189
 44 Mo    0.00000   -0.03560    0.28934
 45 O    -0.17290   -0.19414    0.09962
 46 O     0.17290   -0.19414    0.09962
 47 O     0.00000   -0.00860   -0.00888
 48 O     0.00000   -0.00204    0.76437
 49 Mo   -0.00000    0.01699   -3.08791
 50 Mo   -0.00000    0.00416    2.34120
 51 O     2.47157    0.00018   -0.42688
 52 O    -2.47157    0.00018   -0.42688
 53 O    -0.00000    0.01807    2.33690
 54 O    -0.00000    0.00620   -2.99431
 55 Mo    0.00000   -0.02927    0.12979
 56 Mo    0.00000   -0.01529   -0.04076
 57 O     2.60217    0.02506   -0.27680
 58 O    -2.60217    0.02506   -0.27680
 59 O     0.00000   -0.07533    2.42809
 60 O    -0.00000    0.01589    0.03755
 61 Mo   -0.00000    0.01551   -0.03270
 62 Mo    0.00000    0.00112   -0.02348
 63 O    -0.00121    0.00200    0.00263
 64 O     0.00121    0.00200    0.00263
 65 O    -0.00000    0.04420   -0.07638
 66 O    -0.00000    0.01686    0.02368
 67 Mo   -0.00000    0.00969    0.01051
 68 Mo   -0.00000    0.09902    0.11545
 69 O    -0.02912   -0.02208    0.03560
 70 O     0.02912   -0.02208    0.03560
 71 O     0.00000   -0.01140   -0.01295
 72 N     0.00000   -0.19974   -0.65786
 73 N    -0.00000    0.23863    0.58653
 74 O    -0.00000    0.00884   -0.19568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
                 N                 
            O                      
                 N O               
          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     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.285054   26.364990    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.703843   27.382612    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.106051   24.649961    ( 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  23:51:49  -3.20   +inf  -637.512002    3      1      
iter:   2  23:55:01  -3.79  -3.28  -637.619892    3      1      
iter:   3  23:58:16  -4.15  -2.63  -637.511554    3      1      
iter:   4  00:01:31  -4.58  -4.08  -637.510580    3      1      
iter:   5  00:04:46  -4.67  -3.82  -637.510770    2      1      
iter:   6  00:08:00  -5.54  -4.19  -637.511120    3      1      
iter:   7  00:11:16  -5.99  -4.26  -637.510791    2      1      
iter:   8  00:14:28  -5.90  -4.40  -637.511215    2      1      
iter:   9  00:17:38  -5.98  -4.41  -637.510424    2      1      
iter:  10  00:20:50  -6.22  -3.93  -637.510914    2      1      
iter:  11  00:24:02  -6.87  -4.80  -637.510964    2      1      
iter:  12  00:27:16  -6.80  -4.86  -637.510898    2      1      
iter:  13  00:30:26  -7.17  -5.00  -637.510963    2      1      
iter:  14  00:33:40  -7.36  -4.88  -637.510910    2      1      
iter:  15  00:36:56  -7.45  -4.88  -637.510850    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239394, -43.005618, -0.272942) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.672039
Potential:     -424.737579
External:        +0.000000
XC:            -437.715778
Entropy (-ST):   -1.244857
Local:          +12.892897
--------------------------
Free energy:   -638.133279
Extrapolated:  -637.510850

Fermi level: -5.11990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99108    0.04803
  0   319     -4.93767    0.03092
  0   320     -4.93025    0.02900
  0   321     -4.90986    0.02423

  1   318     -5.23666    0.33898
  1   319     -5.21635    0.32178
  1   320     -5.19669    0.30358
  1   321     -5.13699    0.24116



Forces in eV/Ang:
  0 O    -0.00000    0.00708    0.77918
  1 Mo    0.00000   -0.02371   -3.06827
  2 Mo    0.00000   -0.00342    2.34971
  3 O     2.47378    0.00106   -0.42396
  4 O    -2.47378    0.00106   -0.42396
  5 O     0.00000   -0.01734    2.34294
  6 O     0.00000    0.00143   -3.01799
  7 Mo    0.00000   -0.18154   -0.17188
  8 Mo   -0.00000    0.05509   -0.15765
  9 O     2.62249    0.01831   -0.24626
 10 O    -2.62249    0.01831   -0.24626
 11 O     0.00000   -0.03296    2.20315
 12 O     0.00000    0.00647    0.02117
 13 Mo    0.00000   -0.14965   -0.03451
 14 Mo    0.00000   -0.00216   -0.02398
 15 O    -0.00266    0.01204    0.01405
 16 O     0.00266    0.01204    0.01405
 17 O     0.00000   -0.08751    0.60714
 18 O     0.00000    0.00196   -0.02845
 19 Mo   -0.00000    0.02531    0.04453
 20 Mo   -0.00000    0.07043   -1.47281
 21 O    -0.12761    0.15183    0.23736
 22 O     0.12761    0.15183    0.23736
 23 O    -0.00000    0.02383   -0.05489
 24 O     0.00000   -0.00306    0.77080
 25 Mo    0.00000   -0.00201   -3.10370
 26 Mo    0.00000   -0.00196    2.35978
 27 O     2.47768   -0.00053   -0.42510
 28 O    -2.47768   -0.00053   -0.42510
 29 O    -0.00000    0.00641    2.32445
 30 O     0.00000   -0.01761   -2.99657
 31 Mo   -0.00000    0.25908   -0.09165
 32 Mo    0.00000   -0.01389    0.02716
 33 O     2.61341   -0.03268   -0.26546
 34 O    -2.61341   -0.03268   -0.26546
 35 O    -0.00000    0.03289    2.21794
 36 O     0.00000   -0.02878    0.04321
 37 Mo   -0.00000    0.16414   -0.07676
 38 Mo    0.00000    0.00677   -0.02756
 39 O     0.00100   -0.00859    0.01174
 40 O    -0.00100   -0.00859    0.01174
 41 O     0.00000   -0.04182    0.01045
 42 O     0.00000   -0.01316    0.01939
 43 Mo    0.00000   -0.01846    0.08019
 44 Mo    0.00000   -0.02980    0.24419
 45 O    -0.17337   -0.19396    0.10021
 46 O     0.17337   -0.19396    0.10021
 47 O     0.00000   -0.00851   -0.00927
 48 O     0.00000   -0.00201    0.76410
 49 Mo   -0.00000    0.01696   -3.08720
 50 Mo   -0.00000    0.00417    2.34181
 51 O     2.47231    0.00022   -0.42669
 52 O    -2.47231    0.00022   -0.42669
 53 O    -0.00000    0.01809    2.33760
 54 O    -0.00000    0.00630   -2.99289
 55 Mo    0.00000   -0.02927    0.13119
 56 Mo    0.00000   -0.01528   -0.03998
 57 O     2.60214    0.02508   -0.27650
 58 O    -2.60214    0.02508   -0.27650
 59 O     0.00000   -0.07531    2.42790
 60 O    -0.00000    0.01609    0.03750
 61 Mo   -0.00000    0.01476   -0.03193
 62 Mo    0.00000    0.00139   -0.02324
 63 O    -0.00162    0.00214    0.00217
 64 O     0.00162    0.00214    0.00217
 65 O    -0.00000    0.04475   -0.07668
 66 O    -0.00000    0.01700    0.02326
 67 Mo   -0.00000    0.01054    0.00939
 68 Mo   -0.00000    0.09711    0.11332
 69 O    -0.02737   -0.02058    0.03369
 70 O     0.02737   -0.02058    0.03369
 71 O     0.00000   -0.01207   -0.01341
 72 N     0.00000   -0.25850   -0.58496
 73 N    -0.00000    0.15500    0.54506
 74 O     0.00000   -0.00599   -0.15167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.280202   26.377305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.701234   27.394366    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.108052   24.649515    ( 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  00:56:58  -3.19   +inf  -637.527813    2      1      
iter:   2  01:00:14  -3.57  -3.07  -637.692993    3      1      
iter:   3  01:03:31  -3.83  -2.43  -637.513798    3      1      
iter:   4  01:06:42  -4.57  -3.46  -637.511206    3      1      
iter:   5  01:09:55  -4.68  -3.99  -637.510103    2      1      
iter:   6  01:13:09  -4.85  -3.98  -637.510475    3      1      
iter:   7  01:16:20  -5.68  -4.45  -637.510618    2      1      
iter:   8  01:19:36  -5.89  -4.56  -637.510595    2      1      
iter:   9  01:22:48  -5.91  -4.66  -637.510447    2      1      
iter:  10  01:26:01  -6.20  -4.69  -637.511139    2      1      
iter:  11  01:29:11  -6.70  -4.11  -637.510445    2      1      
iter:  12  01:32:21  -6.82  -4.75  -637.510495    2      1      
iter:  13  01:35:29  -7.10  -4.62  -637.510527    2      1      
iter:  14  01:38:39  -7.39  -5.02  -637.510540    2      1      
iter:  15  01:41:50  -7.45  -5.13  -637.510538    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239396, -43.010535, -0.272920) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.659403
Potential:     -424.729275
External:        +0.000000
XC:            -437.710244
Entropy (-ST):   -1.244647
Local:          +12.891901
--------------------------
Free energy:   -638.132862
Extrapolated:  -637.510538

Fermi level: -5.12023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99109    0.04791
  0   319     -4.93793    0.03090
  0   320     -4.93067    0.02902
  0   321     -4.91018    0.02423

  1   318     -5.23714    0.33910
  1   319     -5.21663    0.32174
  1   320     -5.19725    0.30381
  1   321     -5.13706    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77932
  1 Mo    0.00000   -0.02373   -3.06916
  2 Mo    0.00000   -0.00343    2.34890
  3 O     2.47297    0.00102   -0.42403
  4 O    -2.47297    0.00102   -0.42403
  5 O     0.00000   -0.01736    2.34274
  6 O     0.00000    0.00143   -3.01952
  7 Mo    0.00000   -0.18159   -0.17344
  8 Mo   -0.00000    0.05504   -0.15803
  9 O     2.62265    0.01828   -0.24611
 10 O    -2.62265    0.01828   -0.24611
 11 O     0.00000   -0.03294    2.20382
 12 O     0.00000    0.00653    0.02169
 13 Mo    0.00000   -0.14994   -0.03405
 14 Mo    0.00000   -0.00219   -0.02293
 15 O    -0.00248    0.01208    0.01465
 16 O     0.00248    0.01208    0.01465
 17 O     0.00000   -0.08719    0.60709
 18 O     0.00000    0.00193   -0.02838
 19 Mo   -0.00000    0.02502    0.04518
 20 Mo   -0.00000    0.07037   -1.47319
 21 O    -0.12743    0.15190    0.23775
 22 O     0.12743    0.15190    0.23775
 23 O    -0.00000    0.02366   -0.05502
 24 O     0.00000   -0.00304    0.77092
 25 Mo    0.00000   -0.00201   -3.10466
 26 Mo    0.00000   -0.00191    2.35897
 27 O     2.47689   -0.00051   -0.42517
 28 O    -2.47689   -0.00051   -0.42517
 29 O    -0.00000    0.00643    2.32420
 30 O     0.00000   -0.01747   -2.99811
 31 Mo   -0.00000    0.25908   -0.09320
 32 Mo    0.00000   -0.01384    0.02665
 33 O     2.61361   -0.03266   -0.26531
 34 O    -2.61361   -0.03266   -0.26531
 35 O    -0.00000    0.03294    2.21853
 36 O     0.00000   -0.02877    0.04362
 37 Mo   -0.00000    0.16415   -0.07653
 38 Mo    0.00000    0.00683   -0.02686
 39 O     0.00123   -0.00861    0.01242
 40 O    -0.00123   -0.00861    0.01242
 41 O     0.00000   -0.04138    0.01003
 42 O     0.00000   -0.01304    0.01959
 43 Mo    0.00000   -0.01825    0.08095
 44 Mo    0.00000   -0.02627    0.22666
 45 O    -0.17384   -0.19408    0.10134
 46 O     0.17384   -0.19408    0.10134
 47 O     0.00000   -0.00854   -0.00940
 48 O     0.00000   -0.00204    0.76426
 49 Mo   -0.00000    0.01698   -3.08813
 50 Mo   -0.00000    0.00414    2.34101
 51 O     2.47147    0.00024   -0.42676
 52 O    -2.47147    0.00024   -0.42676
 53 O    -0.00000    0.01809    2.33740
 54 O    -0.00000    0.00617   -2.99443
 55 Mo    0.00000   -0.02923    0.12959
 56 Mo    0.00000   -0.01527   -0.04026
 57 O     2.60231    0.02509   -0.27636
 58 O    -2.60231    0.02509   -0.27636
 59 O     0.00000   -0.07535    2.42840
 60 O    -0.00000    0.01609    0.03800
 61 Mo   -0.00000    0.01458   -0.03152
 62 Mo    0.00000    0.00129   -0.02253
 63 O    -0.00121    0.00212    0.00291
 64 O     0.00121    0.00212    0.00291
 65 O    -0.00000    0.04497   -0.07673
 66 O    -0.00000    0.01700    0.02357
 67 Mo   -0.00000    0.01101    0.01045
 68 Mo   -0.00000    0.09552    0.11458
 69 O    -0.02612   -0.01941    0.03237
 70 O     0.02612   -0.01941    0.03237
 71 O     0.00000   -0.01237   -0.01386
 72 N     0.00000   -0.22777   -0.55282
 73 N    -0.00000    0.17569    0.46150
 74 O     0.00000   -0.01708   -0.12901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.272973   26.393221    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.694410   27.411901    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110587   24.648436    ( 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  02:04:18  -2.89   +inf  -637.511680    3      1      
iter:   2  02:07:29  -3.79  -3.60  -637.514565    3      1      
iter:   3  02:10:40  -4.37  -3.51  -637.511589    3      1      
iter:   4  02:13:50  -4.50  -3.78  -637.523030    2      1      
iter:   5  02:17:02  -4.39  -3.16  -637.510825    3      1      
iter:   6  02:20:13  -5.51  -3.66  -637.511585    3      1      
iter:   7  02:23:25  -5.59  -4.26  -637.511055    2      1      
iter:   8  02:26:34  -5.59  -4.25  -637.511385    3      1      
iter:   9  02:29:46  -5.84  -4.40  -637.511370    2      1      
iter:  10  02:32:57  -6.31  -4.38  -637.511215    3      1      
iter:  11  02:36:07  -6.77  -4.48  -637.511421    2      1      
iter:  12  02:39:17  -6.94  -4.66  -637.511166    2      1      
iter:  13  02:42:26  -6.82  -4.52  -637.511301    2      1      
iter:  14  02:45:34  -6.86  -4.80  -637.511283    2      1      
iter:  15  02:48:48  -7.09  -4.91  -637.511268    2      1      
iter:  16  02:51:56  -7.32  -4.71  -637.511335    2      1      
iter:  17  02:55:04  -7.74  -5.24  -637.511299    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239389, -43.019046, -0.272007) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.514180
Potential:     -424.618036
External:        +0.000000
XC:            -437.673325
Entropy (-ST):   -1.244722
Local:          +12.888244
--------------------------
Free energy:   -638.133660
Extrapolated:  -637.511299

Fermi level: -5.11905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98999    0.04795
  0   319     -4.93676    0.03091
  0   320     -4.92947    0.02902
  0   321     -4.90897    0.02423

  1   318     -5.23589    0.33905
  1   319     -5.21547    0.32176
  1   320     -5.19595    0.30369
  1   321     -5.13597    0.24099



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77962
  1 Mo    0.00000   -0.02370   -3.06797
  2 Mo    0.00000   -0.00341    2.34992
  3 O     2.47331    0.00107   -0.42390
  4 O    -2.47331    0.00107   -0.42390
  5 O     0.00000   -0.01735    2.34258
  6 O     0.00000    0.00143   -3.01905
  7 Mo    0.00000   -0.18152   -0.17314
  8 Mo   -0.00000    0.05505   -0.15833
  9 O     2.62268    0.01831   -0.24631
 10 O    -2.62268    0.01831   -0.24631
 11 O     0.00000   -0.03293    2.20345
 12 O     0.00000    0.00654    0.02162
 13 Mo    0.00000   -0.15011   -0.03402
 14 Mo    0.00000   -0.00222   -0.02314
 15 O    -0.00252    0.01206    0.01455
 16 O     0.00252    0.01206    0.01455
 17 O     0.00000   -0.08701    0.60678
 18 O     0.00000    0.00198   -0.02821
 19 Mo   -0.00000    0.02501    0.04385
 20 Mo   -0.00000    0.07001   -1.47576
 21 O    -0.12720    0.15187    0.23735
 22 O     0.12720    0.15187    0.23735
 23 O    -0.00000    0.02380   -0.05559
 24 O     0.00000   -0.00305    0.77122
 25 Mo    0.00000   -0.00199   -3.10340
 26 Mo    0.00000   -0.00197    2.35998
 27 O     2.47719   -0.00053   -0.42503
 28 O    -2.47719   -0.00053   -0.42503
 29 O    -0.00000    0.00641    2.32409
 30 O     0.00000   -0.01755   -2.99764
 31 Mo   -0.00000    0.25906   -0.09288
 32 Mo    0.00000   -0.01388    0.02637
 33 O     2.61360   -0.03266   -0.26553
 34 O    -2.61360   -0.03266   -0.26553
 35 O    -0.00000    0.03290    2.21836
 36 O     0.00000   -0.02884    0.04358
 37 Mo   -0.00000    0.16444   -0.07659
 38 Mo    0.00000    0.00681   -0.02678
 39 O     0.00107   -0.00860    0.01224
 40 O    -0.00107   -0.00860    0.01224
 41 O     0.00000   -0.04080    0.00801
 42 O     0.00000   -0.01320    0.01930
 43 Mo    0.00000   -0.01845    0.07970
 44 Mo    0.00000   -0.02208    0.17922
 45 O    -0.17390   -0.19454    0.10204
 46 O     0.17390   -0.19454    0.10204
 47 O     0.00000   -0.00900   -0.00987
 48 O     0.00000   -0.00202    0.76456
 49 Mo   -0.00000    0.01693   -3.08689
 50 Mo   -0.00000    0.00417    2.34203
 51 O     2.47184    0.00021   -0.42662
 52 O    -2.47184    0.00021   -0.42662
 53 O    -0.00000    0.01809    2.33723
 54 O    -0.00000    0.00623   -2.99395
 55 Mo    0.00000   -0.02926    0.12992
 56 Mo    0.00000   -0.01524   -0.04063
 57 O     2.60232    0.02507   -0.27656
 58 O    -2.60232    0.02507   -0.27656
 59 O     0.00000   -0.07532    2.42825
 60 O    -0.00000    0.01627    0.03787
 61 Mo   -0.00000    0.01396   -0.03134
 62 Mo    0.00000    0.00137   -0.02259
 63 O    -0.00146    0.00217    0.00264
 64 O     0.00146    0.00217    0.00264
 65 O    -0.00000    0.04543   -0.07660
 66 O    -0.00000    0.01721    0.02332
 67 Mo   -0.00000    0.01202    0.00955
 68 Mo   -0.00000    0.09377    0.11365
 69 O    -0.02427   -0.01756    0.02995
 70 O     0.02427   -0.01756    0.02995
 71 O     0.00000   -0.01259   -0.01439
 72 N     0.00000   -0.16395   -0.32975
 73 N    -0.00000    0.04101    0.26510
 74 O     0.00000   -0.03010   -0.07452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.270499   26.398264    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.699504   27.415743    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111654   24.650090    ( 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  03:16:42  -3.61   +inf  -637.533503    3      1      
iter:   2  03:19:46  -3.44  -3.00  -637.848453    3      1      
iter:   3  03:22:54  -3.84  -2.32  -637.516954    3      1      
iter:   4  03:26:02  -4.27  -3.29  -637.511670    3      1      
iter:   5  03:29:08  -4.78  -4.00  -637.510799    3      1      
iter:   6  03:32:12  -4.89  -4.03  -637.510908    3      1      
iter:   7  03:35:17  -5.30  -4.31  -637.510789    3      1      
iter:   8  03:38:24  -5.50  -4.22  -637.510982    3      1      
iter:   9  03:41:31  -5.71  -4.60  -637.510772    3      1      
iter:  10  03:44:36  -6.00  -4.37  -637.510859    2      1      
iter:  11  03:47:48  -6.37  -4.64  -637.510983    3      1      
iter:  12  03:50:51  -6.54  -4.48  -637.510745    2      1      
iter:  13  03:53:48  -6.68  -4.67  -637.510848    2      1      
iter:  14  03:56:52  -7.12  -4.88  -637.510803    2      1      
iter:  15  03:59:57  -7.27  -4.80  -637.510894    2      1      
iter:  16  04:02:58  -7.62  -5.05  -637.510840    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239424, -43.021044, -0.274092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.003075
Potential:     -424.205486
External:        +0.000000
XC:            -437.578255
Entropy (-ST):   -1.244737
Local:          +12.892194
--------------------------
Free energy:   -638.133209
Extrapolated:  -637.510840

Fermi level: -5.12115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99216    0.04797
  0   319     -4.93886    0.03091
  0   320     -4.93156    0.02902
  0   321     -4.91115    0.02424

  1   318     -5.23800    0.33905
  1   319     -5.21764    0.32182
  1   320     -5.19801    0.30365
  1   321     -5.13811    0.24102



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77946
  1 Mo    0.00000   -0.02371   -3.06832
  2 Mo    0.00000   -0.00341    2.35005
  3 O     2.47334    0.00108   -0.42376
  4 O    -2.47334    0.00108   -0.42376
  5 O     0.00000   -0.01737    2.34272
  6 O     0.00000    0.00143   -3.01937
  7 Mo    0.00000   -0.18151   -0.17289
  8 Mo   -0.00000    0.05505   -0.15789
  9 O     2.62282    0.01830   -0.24616
 10 O    -2.62282    0.01830   -0.24616
 11 O     0.00000   -0.03292    2.20381
 12 O     0.00000    0.00677    0.02208
 13 Mo    0.00000   -0.15020   -0.03371
 14 Mo    0.00000   -0.00216   -0.02267
 15 O    -0.00254    0.01202    0.01494
 16 O     0.00254    0.01202    0.01494
 17 O     0.00000   -0.08686    0.60703
 18 O    -0.00000    0.00204   -0.02819
 19 Mo   -0.00000    0.02455    0.04517
 20 Mo   -0.00000    0.07046   -1.47253
 21 O    -0.12750    0.15196    0.23678
 22 O     0.12750    0.15196    0.23678
 23 O    -0.00000    0.02377   -0.05578
 24 O     0.00000   -0.00306    0.77106
 25 Mo    0.00000   -0.00200   -3.10379
 26 Mo    0.00000   -0.00196    2.36011
 27 O     2.47723   -0.00053   -0.42489
 28 O    -2.47723   -0.00053   -0.42489
 29 O    -0.00000    0.00641    2.32417
 30 O     0.00000   -0.01756   -2.99796
 31 Mo   -0.00000    0.25903   -0.09256
 32 Mo    0.00000   -0.01387    0.02668
 33 O     2.61377   -0.03265   -0.26535
 34 O    -2.61377   -0.03265   -0.26535
 35 O    -0.00000    0.03288    2.21866
 36 O     0.00000   -0.02889    0.04385
 37 Mo   -0.00000    0.16388   -0.07667
 38 Mo    0.00000    0.00684   -0.02629
 39 O     0.00113   -0.00857    0.01263
 40 O    -0.00113   -0.00857    0.01263
 41 O     0.00000   -0.04061    0.01122
 42 O     0.00000   -0.01310    0.01938
 43 Mo    0.00000   -0.01787    0.08106
 44 Mo    0.00000   -0.02182    0.25504
 45 O    -0.17566   -0.19303    0.10249
 46 O     0.17566   -0.19303    0.10249
 47 O     0.00000   -0.00827   -0.01062
 48 O     0.00000   -0.00202    0.76440
 49 Mo   -0.00000    0.01696   -3.08726
 50 Mo   -0.00000    0.00417    2.34216
 51 O     2.47187    0.00021   -0.42648
 52 O    -2.47187    0.00021   -0.42648
 53 O    -0.00000    0.01810    2.33738
 54 O    -0.00000    0.00624   -2.99425
 55 Mo    0.00000   -0.02925    0.13016
 56 Mo    0.00000   -0.01524   -0.04023
 57 O     2.60247    0.02508   -0.27639
 58 O    -2.60247    0.02508   -0.27639
 59 O     0.00000   -0.07533    2.42853
 60 O    -0.00000    0.01610    0.03832
 61 Mo   -0.00000    0.01433   -0.03118
 62 Mo    0.00000    0.00129   -0.02229
 63 O    -0.00136    0.00218    0.00306
 64 O     0.00136    0.00218    0.00306
 65 O    -0.00000    0.04560   -0.07590
 66 O    -0.00000    0.01717    0.02369
 67 Mo   -0.00000    0.01154    0.01212
 68 Mo   -0.00000    0.09313    0.11498
 69 O    -0.02467   -0.01834    0.02830
 70 O     0.02467   -0.01834    0.02830
 71 O     0.00000   -0.01305   -0.01553
 72 N     0.00000   -0.00209   -0.12070
 73 N     0.00000   -0.03465    0.05066
 74 O     0.00000   -0.04041   -0.15302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.268238   26.405284    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.695867   27.423559    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.112313   24.647669    ( 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  04:27:40  -3.56   +inf  -637.515665    3      1      
iter:   2  04:30:46  -4.19  -3.44  -637.533213    2      1      
iter:   3  04:33:53  -4.52  -2.84  -637.511879    3      1      
iter:   4  04:37:01  -5.14  -3.80  -637.511338    3      1      
iter:   5  04:40:10  -5.11  -3.95  -637.511340    3      1      
iter:   6  04:43:16  -5.48  -3.98  -637.510765    2      1      
iter:   7  04:46:21  -5.96  -4.45  -637.510970    2      1      
iter:   8  04:49:27  -6.18  -4.44  -637.510620    2      1      
iter:   9  04:52:34  -6.33  -4.42  -637.510899    2      1      
iter:  10  04:55:41  -6.77  -4.61  -637.510851    2      1      
iter:  11  04:58:45  -6.94  -4.63  -637.510741    2      1      
iter:  12  05:01:49  -6.99  -4.70  -637.510838    2      1      
iter:  13  05:04:59  -7.12  -4.88  -637.510798    2      1      
iter:  14  05:08:04  -7.39  -5.11  -637.510845    2      1      
iter:  15  05:11:09  -7.75  -5.00  -637.510755    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239402, -43.023321, -0.272085) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.267038
Potential:     -424.421802
External:        +0.000000
XC:            -437.619778
Entropy (-ST):   -1.244752
Local:          +12.886163
--------------------------
Free energy:   -638.133132
Extrapolated:  -637.510755

Fermi level: -5.11912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99010    0.04796
  0   319     -4.93679    0.03090
  0   320     -4.92967    0.02905
  0   321     -4.90906    0.02423

  1   318     -5.23591    0.33901
  1   319     -5.21549    0.32172
  1   320     -5.19602    0.30369
  1   321     -5.13607    0.24101



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77914
  1 Mo    0.00000   -0.02371   -3.06816
  2 Mo    0.00000   -0.00341    2.35003
  3 O     2.47341    0.00107   -0.42389
  4 O    -2.47341    0.00107   -0.42389
  5 O     0.00000   -0.01735    2.34285
  6 O     0.00000    0.00143   -3.01861
  7 Mo    0.00000   -0.18151   -0.17299
  8 Mo   -0.00000    0.05504   -0.15806
  9 O     2.62249    0.01832   -0.24615
 10 O    -2.62249    0.01832   -0.24615
 11 O     0.00000   -0.03292    2.20351
 12 O     0.00000    0.00659    0.02180
 13 Mo    0.00000   -0.15030   -0.03397
 14 Mo    0.00000   -0.00224   -0.02313
 15 O    -0.00262    0.01206    0.01455
 16 O     0.00262    0.01206    0.01455
 17 O     0.00000   -0.08686    0.60584
 18 O    -0.00000    0.00209   -0.02826
 19 Mo   -0.00000    0.02501    0.04403
 20 Mo   -0.00000    0.06976   -1.47718
 21 O    -0.12733    0.15200    0.23830
 22 O     0.12733    0.15200    0.23830
 23 O    -0.00000    0.02418   -0.05477
 24 O     0.00000   -0.00305    0.77072
 25 Mo    0.00000   -0.00196   -3.10360
 26 Mo    0.00000   -0.00197    2.36008
 27 O     2.47729   -0.00053   -0.42503
 28 O    -2.47729   -0.00053   -0.42503
 29 O    -0.00000    0.00640    2.32429
 30 O     0.00000   -0.01756   -2.99720
 31 Mo   -0.00000    0.25905   -0.09270
 32 Mo    0.00000   -0.01387    0.02655
 33 O     2.61341   -0.03267   -0.26534
 34 O    -2.61341   -0.03267   -0.26534
 35 O    -0.00000    0.03291    2.21838
 36 O     0.00000   -0.02887    0.04372
 37 Mo   -0.00000    0.16466   -0.07669
 38 Mo    0.00000    0.00679   -0.02680
 39 O     0.00093   -0.00861    0.01223
 40 O    -0.00093   -0.00861    0.01223
 41 O     0.00000   -0.04038    0.00701
 42 O     0.00000   -0.01332    0.01959
 43 Mo    0.00000   -0.01864    0.08014
 44 Mo    0.00000   -0.01978    0.14029
 45 O    -0.17417   -0.19474    0.10364
 46 O     0.17417   -0.19474    0.10364
 47 O     0.00000   -0.00974   -0.00926
 48 O     0.00000   -0.00202    0.76408
 49 Mo   -0.00000    0.01692   -3.08709
 50 Mo   -0.00000    0.00417    2.34214
 51 O     2.47194    0.00021   -0.42662
 52 O    -2.47194    0.00021   -0.42662
 53 O    -0.00000    0.01810    2.33749
 54 O    -0.00000    0.00624   -2.99352
 55 Mo    0.00000   -0.02926    0.13007
 56 Mo    0.00000   -0.01523   -0.04038
 57 O     2.60215    0.02507   -0.27638
 58 O    -2.60215    0.02507   -0.27638
 59 O     0.00000   -0.07534    2.42832
 60 O    -0.00000    0.01633    0.03800
 61 Mo   -0.00000    0.01353   -0.03126
 62 Mo    0.00000    0.00141   -0.02267
 63 O    -0.00155    0.00220    0.00260
 64 O     0.00155    0.00220    0.00260
 65 O    -0.00000    0.04571   -0.07699
 66 O    -0.00000    0.01725    0.02350
 67 Mo   -0.00000    0.01296    0.00875
 68 Mo   -0.00000    0.09316    0.11287
 69 O    -0.02291   -0.01636    0.02874
 70 O     0.02291   -0.01636    0.02874
 71 O     0.00000   -0.01282   -0.01406
 72 N    -0.00000    0.03237   -0.10072
 73 N    -0.00000    0.01717    0.04482
 74 O     0.00000   -0.04381   -0.03282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.267319   26.408698    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.694581   27.427688    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.111920   24.646872    ( 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  05:31:13  -4.18   +inf  -637.514338    2      1      
iter:   2  05:34:39  -4.64  -3.52  -637.513976    3      1      
iter:   3  05:38:04  -4.81  -3.08  -637.514740    2      1      
iter:   4  05:41:27  -5.41  -3.43  -637.510869    3      1      
iter:   5  05:44:47  -5.50  -4.52  -637.510574    2      1      
iter:   6  05:48:00  -6.33  -4.47  -637.510804    2      1      
iter:   7  05:51:14  -6.53  -4.77  -637.510716    2      1      
iter:   8  05:54:27  -6.57  -4.86  -637.510792    2      1      
iter:   9  05:57:38  -6.85  -4.97  -637.510785    2      1      
iter:  10  06:00:54  -7.18  -4.76  -637.510688    2      1      
iter:  11  06:04:10  -7.64  -4.81  -637.510752    2      1      

Converged after 11 iterations.

Dipole moment: (-59.239427, -43.024927, -0.271047) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.238053
Potential:     -424.396986
External:        +0.000000
XC:            -437.614847
Entropy (-ST):   -1.244654
Local:          +12.885355
--------------------------
Free energy:   -638.133079
Extrapolated:  -637.510752

Fermi level: -5.11849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98936    0.04792
  0   319     -4.93617    0.03090
  0   320     -4.92904    0.02905
  0   321     -4.90834    0.02421

  1   318     -5.23539    0.33909
  1   319     -5.21492    0.32177
  1   320     -5.19545    0.30375
  1   321     -5.13532    0.24089



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77907
  1 Mo    0.00000   -0.02372   -3.06920
  2 Mo    0.00000   -0.00341    2.34837
  3 O     2.47294    0.00107   -0.42451
  4 O    -2.47294    0.00107   -0.42451
  5 O     0.00000   -0.01737    2.34203
  6 O     0.00000    0.00142   -3.01993
  7 Mo    0.00000   -0.18152   -0.17312
  8 Mo   -0.00000    0.05505   -0.15844
  9 O     2.62278    0.01831   -0.24637
 10 O    -2.62278    0.01831   -0.24637
 11 O     0.00000   -0.03292    2.20373
 12 O     0.00000    0.00653    0.02198
 13 Mo    0.00000   -0.15034   -0.03382
 14 Mo    0.00000   -0.00221   -0.02292
 15 O    -0.00235    0.01205    0.01476
 16 O     0.00235    0.01205    0.01476
 17 O     0.00000   -0.08685    0.60575
 18 O    -0.00000    0.00203   -0.02826
 19 Mo   -0.00000    0.02494    0.04603
 20 Mo   -0.00000    0.06993   -1.47396
 21 O    -0.12725    0.15195    0.23929
 22 O     0.12725    0.15195    0.23929
 23 O    -0.00000    0.02427   -0.05320
 24 O     0.00000   -0.00306    0.77065
 25 Mo    0.00000   -0.00196   -3.10465
 26 Mo    0.00000   -0.00197    2.35842
 27 O     2.47683   -0.00052   -0.42564
 28 O    -2.47683   -0.00052   -0.42564
 29 O    -0.00000    0.00640    2.32351
 30 O     0.00000   -0.01754   -2.99853
 31 Mo   -0.00000    0.25906   -0.09282
 32 Mo    0.00000   -0.01389    0.02622
 33 O     2.61370   -0.03265   -0.26558
 34 O    -2.61370   -0.03265   -0.26558
 35 O    -0.00000    0.03291    2.21871
 36 O     0.00000   -0.02888    0.04398
 37 Mo   -0.00000    0.16497   -0.07639
 38 Mo    0.00000    0.00689   -0.02650
 39 O     0.00116   -0.00857    0.01240
 40 O    -0.00116   -0.00857    0.01240
 41 O     0.00000   -0.04055    0.00591
 42 O     0.00000   -0.01316    0.01938
 43 Mo    0.00000   -0.01865    0.08236
 44 Mo    0.00000   -0.01936    0.10810
 45 O    -0.17347   -0.19584    0.10374
 46 O     0.17347   -0.19584    0.10374
 47 O     0.00000   -0.00990   -0.00700
 48 O     0.00000   -0.00202    0.76401
 49 Mo   -0.00000    0.01693   -3.08814
 50 Mo   -0.00000    0.00417    2.34047
 51 O     2.47147    0.00021   -0.42723
 52 O    -2.47147    0.00021   -0.42723
 53 O    -0.00000    0.01811    2.33667
 54 O    -0.00000    0.00622   -2.99483
 55 Mo    0.00000   -0.02925    0.13001
 56 Mo    0.00000   -0.01521   -0.04075
 57 O     2.60243    0.02507   -0.27661
 58 O    -2.60243    0.02507   -0.27661
 59 O     0.00000   -0.07534    2.42864
 60 O    -0.00000    0.01640    0.03821
 61 Mo   -0.00000    0.01339   -0.03108
 62 Mo    0.00000    0.00124   -0.02240
 63 O    -0.00141    0.00217    0.00281
 64 O     0.00141    0.00217    0.00281
 65 O    -0.00000    0.04552   -0.07672
 66 O    -0.00000    0.01718    0.02354
 67 Mo   -0.00000    0.01313    0.01126
 68 Mo   -0.00000    0.09361    0.11581
 69 O    -0.02250   -0.01551    0.02930
 70 O     0.02250   -0.01551    0.02930
 71 O     0.00000   -0.01276   -0.01248
 72 N    -0.00000    0.04943   -0.02861
 73 N     0.00000   -0.00044   -0.00963
 74 O     0.00000   -0.04531    0.01098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.267399   26.409634    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.694044   27.428720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.110946   24.646748    ( 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  06:27:22  -5.12   +inf  -637.510692    2      1      
iter:   2  06:30:41  -5.75  -4.16  -637.510980    3      1      
iter:   3  06:34:00  -5.97  -4.05  -637.511569    3      1      
iter:   4  06:37:19  -6.56  -4.03  -637.510718    2      1      
iter:   5  06:40:37  -6.50  -4.73  -637.510865    2      1      
iter:   6  06:43:57  -6.69  -4.85  -637.510762    2      1      
iter:   7  06:47:16  -7.38  -5.27  -637.510799    2      1      
iter:   8  06:50:32  -7.70  -5.25  -637.510781    2      1      

Converged after 8 iterations.

Dipole moment: (-59.239392, -43.023669, -0.272529) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.307509
Potential:     -424.456766
External:        +0.000000
XC:            -437.625064
Entropy (-ST):   -1.244657
Local:          +12.885869
--------------------------
Free energy:   -638.133110
Extrapolated:  -637.510781

Fermi level: -5.11973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99066    0.04794
  0   319     -4.93742    0.03090
  0   320     -4.93014    0.02902
  0   321     -4.90956    0.02421

  1   318     -5.23662    0.33909
  1   319     -5.21616    0.32177
  1   320     -5.19669    0.30375
  1   321     -5.13660    0.24092



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77917
  1 Mo    0.00000   -0.02373   -3.06896
  2 Mo    0.00000   -0.00341    2.34918
  3 O     2.47313    0.00107   -0.42421
  4 O    -2.47313    0.00107   -0.42421
  5 O     0.00000   -0.01735    2.34268
  6 O     0.00000    0.00142   -3.01902
  7 Mo    0.00000   -0.18154   -0.17289
  8 Mo   -0.00000    0.05502   -0.15813
  9 O     2.62271    0.01830   -0.24618
 10 O    -2.62271    0.01830   -0.24618
 11 O     0.00000   -0.03293    2.20383
 12 O     0.00000    0.00643    0.02173
 13 Mo    0.00000   -0.15029   -0.03414
 14 Mo    0.00000   -0.00226   -0.02338
 15 O    -0.00257    0.01207    0.01451
 16 O     0.00257    0.01207    0.01451
 17 O     0.00000   -0.08701    0.60597
 18 O    -0.00000    0.00207   -0.02848
 19 Mo   -0.00000    0.02497    0.04448
 20 Mo   -0.00000    0.07146   -1.47735
 21 O    -0.12722    0.15205    0.23804
 22 O     0.12722    0.15205    0.23804
 23 O    -0.00000    0.02424   -0.05527
 24 O     0.00000   -0.00306    0.77075
 25 Mo    0.00000   -0.00195   -3.10441
 26 Mo    0.00000   -0.00197    2.35925
 27 O     2.47702   -0.00053   -0.42535
 28 O    -2.47702   -0.00053   -0.42535
 29 O    -0.00000    0.00641    2.32416
 30 O     0.00000   -0.01753   -2.99760
 31 Mo   -0.00000    0.25906   -0.09265
 32 Mo    0.00000   -0.01387    0.02652
 33 O     2.61366   -0.03266   -0.26539
 34 O    -2.61366   -0.03266   -0.26539
 35 O    -0.00000    0.03293    2.21860
 36 O     0.00000   -0.02887    0.04368
 37 Mo   -0.00000    0.16514   -0.07632
 38 Mo    0.00000    0.00683   -0.02685
 39 O     0.00103   -0.00863    0.01225
 40 O    -0.00103   -0.00863    0.01225
 41 O     0.00000   -0.04090    0.00570
 42 O     0.00000   -0.01312    0.01947
 43 Mo    0.00000   -0.01835    0.08123
 44 Mo    0.00000   -0.01872    0.10559
 45 O    -0.17337   -0.19555    0.10246
 46 O     0.17337   -0.19555    0.10246
 47 O     0.00000   -0.00958   -0.00874
 48 O     0.00000   -0.00202    0.76410
 49 Mo   -0.00000    0.01692   -3.08788
 50 Mo   -0.00000    0.00417    2.34131
 51 O     2.47166    0.00022   -0.42694
 52 O    -2.47166    0.00022   -0.42694
 53 O    -0.00000    0.01809    2.33733
 54 O    -0.00000    0.00622   -2.99390
 55 Mo    0.00000   -0.02923    0.13015
 56 Mo    0.00000   -0.01521   -0.04043
 57 O     2.60237    0.02508   -0.27643
 58 O    -2.60237    0.02508   -0.27643
 59 O     0.00000   -0.07534    2.42855
 60 O    -0.00000    0.01639    0.03793
 61 Mo   -0.00000    0.01337   -0.03121
 62 Mo    0.00000    0.00136   -0.02286
 63 O    -0.00147    0.00220    0.00267
 64 O     0.00147    0.00220    0.00267
 65 O    -0.00000    0.04538   -0.07692
 66 O    -0.00000    0.01713    0.02339
 67 Mo   -0.00000    0.01244    0.01010
 68 Mo   -0.00000    0.09314    0.11348
 69 O    -0.02304   -0.01604    0.03001
 70 O     0.02304   -0.01604    0.03001
 71 O     0.00000   -0.01296   -0.01409
 72 N    -0.00000    0.02127   -0.04056
 73 N     0.00000   -0.01749    0.01523
 74 O     0.00000   -0.05215    0.01144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.267200   26.421853    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.687648   27.442272    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.100021   24.645383    ( 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  07:05:58  -3.00   +inf  -637.513650    3      1      
iter:   2  07:09:21  -3.72  -3.31  -637.581818    3      1      
iter:   3  07:12:44  -4.18  -2.71  -637.509654    3      1      
iter:   4  07:16:07  -4.61  -3.46  -637.510905    3      1      
iter:   5  07:19:28  -4.69  -3.89  -637.510884    3      1      
iter:   6  07:22:49  -4.80  -3.84  -637.510125    2      1      
iter:   7  07:26:09  -5.54  -4.19  -637.510480    2      1      
iter:   8  07:29:27  -5.60  -4.13  -637.509908    3      1      
iter:   9  07:32:46  -5.84  -4.39  -637.510099    2      1      
iter:  10  07:36:01  -5.95  -4.51  -637.510357    3      1      
iter:  11  07:39:16  -6.22  -4.19  -637.509823    2      1      
iter:  12  07:42:38  -6.81  -4.26  -637.510080    2      1      
iter:  13  07:45:59  -7.01  -4.73  -637.510068    2      1      
iter:  14  07:49:19  -7.03  -4.85  -637.510045    2      1      
iter:  15  07:52:41  -7.38  -5.13  -637.510031    2      1      
iter:  16  07:56:05  -7.52  -5.21  -637.510026    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239424, -43.023522, -0.271704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.627619
Potential:     -424.712782
External:        +0.000000
XC:            -437.686455
Entropy (-ST):   -1.244647
Local:          +12.883916
--------------------------
Free energy:   -638.132349
Extrapolated:  -637.510026

Fermi level: -5.11893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.98984    0.04793
  0   319     -4.93669    0.03092
  0   320     -4.92930    0.02901
  0   321     -4.90843    0.02414

  1   318     -5.23582    0.33909
  1   319     -5.21534    0.32175
  1   320     -5.19591    0.30377
  1   321     -5.13582    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77911
  1 Mo    0.00000   -0.02381   -3.06886
  2 Mo    0.00000   -0.00341    2.34882
  3 O     2.47321    0.00107   -0.42438
  4 O    -2.47321    0.00107   -0.42438
  5 O     0.00000   -0.01736    2.34242
  6 O     0.00000    0.00142   -3.01901
  7 Mo    0.00000   -0.18153   -0.17304
  8 Mo   -0.00000    0.05509   -0.15811
  9 O     2.62271    0.01828   -0.24627
 10 O    -2.62271    0.01828   -0.24627
 11 O     0.00000   -0.03295    2.20360
 12 O     0.00000    0.00618    0.02180
 13 Mo    0.00000   -0.14983   -0.03427
 14 Mo    0.00000   -0.00219   -0.02376
 15 O    -0.00227    0.01209    0.01447
 16 O     0.00227    0.01209    0.01447
 17 O     0.00000   -0.08942    0.60408
 18 O     0.00000    0.00188   -0.02857
 19 Mo   -0.00000    0.02519    0.04557
 20 Mo   -0.00000    0.07455   -1.47966
 21 O    -0.12671    0.15222    0.24002
 22 O     0.12671    0.15222    0.24002
 23 O    -0.00000    0.02489   -0.05338
 24 O     0.00000   -0.00306    0.77065
 25 Mo    0.00000   -0.00190   -3.10435
 26 Mo    0.00000   -0.00197    2.35884
 27 O     2.47708   -0.00052   -0.42551
 28 O    -2.47708   -0.00052   -0.42551
 29 O    -0.00000    0.00640    2.32392
 30 O     0.00000   -0.01755   -2.99765
 31 Mo   -0.00000    0.25903   -0.09283
 32 Mo    0.00000   -0.01400    0.02647
 33 O     2.61370   -0.03267   -0.26548
 34 O    -2.61370   -0.03267   -0.26548
 35 O    -0.00000    0.03292    2.21855
 36 O     0.00000   -0.02897    0.04382
 37 Mo   -0.00000    0.16681   -0.07557
 38 Mo    0.00000    0.00687   -0.02722
 39 O     0.00135   -0.00863    0.01197
 40 O    -0.00135   -0.00863    0.01197
 41 O     0.00000   -0.04374    0.00338
 42 O     0.00000   -0.01296    0.01967
 43 Mo    0.00000   -0.01885    0.08338
 44 Mo    0.00000   -0.03633    0.04757
 45 O    -0.16848   -0.19997    0.09893
 46 O     0.16848   -0.19997    0.09893
 47 O     0.00000   -0.00930   -0.00639
 48 O     0.00000   -0.00202    0.76398
 49 Mo   -0.00000    0.01694   -3.08777
 50 Mo   -0.00000    0.00418    2.34091
 51 O     2.47173    0.00021   -0.42711
 52 O    -2.47173    0.00021   -0.42711
 53 O    -0.00000    0.01811    2.33711
 54 O    -0.00000    0.00626   -2.99395
 55 Mo    0.00000   -0.02923    0.13008
 56 Mo    0.00000   -0.01512   -0.04060
 57 O     2.60235    0.02506   -0.27653
 58 O    -2.60235    0.02506   -0.27653
 59 O     0.00000   -0.07533    2.42837
 60 O    -0.00000    0.01616    0.03802
 61 Mo   -0.00000    0.01397   -0.03240
 62 Mo    0.00000    0.00118   -0.02315
 63 O    -0.00145    0.00208    0.00262
 64 O     0.00145    0.00208    0.00262
 65 O    -0.00000    0.04427   -0.07665
 66 O    -0.00000    0.01668    0.02367
 67 Mo   -0.00000    0.01144    0.00886
 68 Mo   -0.00000    0.10143    0.11574
 69 O    -0.02705   -0.01892    0.03799
 70 O     0.02705   -0.01892    0.03799
 71 O     0.00000   -0.01194   -0.01096
 72 N     0.00000   -0.03608   -0.20206
 73 N     0.00000   -0.00328    0.08965
 74 O    -0.00000    0.01988    0.08258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.268275   26.433266    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.682530   27.455194    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.089625   24.645557    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:37  -3.06   +inf  -637.510232    3      1      
iter:   2  08:11:02  -3.93  -3.69  -637.509995    3      1      
iter:   3  08:14:25  -4.45  -3.64  -637.508979    3      1      
iter:   4  08:17:45  -4.84  -3.48  -637.511997    2      1      
iter:   5  08:21:08  -4.65  -3.55  -637.509529    3      1      
iter:   6  08:24:30  -5.12  -3.99  -637.509036    2      1      
iter:   7  08:27:51  -5.69  -4.32  -637.509187    2      1      
iter:   8  08:31:12  -5.74  -4.30  -637.508733    3      1      
iter:   9  08:34:31  -5.96  -4.40  -637.509264    2      1      
iter:  10  08:37:49  -6.36  -4.33  -637.509028    2      1      
iter:  11  08:41:09  -6.72  -4.68  -637.508862    2      1      
iter:  12  08:44:28  -7.02  -4.47  -637.509003    2      1      
iter:  13  08:47:46  -7.26  -4.78  -637.508993    2      1      
iter:  14  08:51:05  -7.12  -4.96  -637.508920    2      1      
iter:  15  08:54:22  -7.33  -5.05  -637.509047    2      1      
iter:  16  08:57:39  -7.85  -4.90  -637.508983    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239430, -43.021519, -0.272833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.747908
Potential:     -424.808746
External:        +0.000000
XC:            -437.711199
Entropy (-ST):   -1.244576
Local:          +12.885342
--------------------------
Free energy:   -638.131271
Extrapolated:  -637.508983

Fermi level: -5.12020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99096    0.04788
  0   319     -4.93795    0.03092
  0   320     -4.93065    0.02903
  0   321     -4.90949    0.02409

  1   318     -5.23715    0.33914
  1   319     -5.21651    0.32166
  1   320     -5.19735    0.30393
  1   321     -5.13697    0.24081



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.77922
  1 Mo    0.00000   -0.02387   -3.06909
  2 Mo    0.00000   -0.00341    2.34849
  3 O     2.47297    0.00107   -0.42448
  4 O    -2.47297    0.00107   -0.42448
  5 O     0.00000   -0.01733    2.34246
  6 O     0.00000    0.00143   -3.01893
  7 Mo    0.00000   -0.18159   -0.17325
  8 Mo   -0.00000    0.05514   -0.15846
  9 O     2.62247    0.01828   -0.24642
 10 O    -2.62247    0.01828   -0.24642
 11 O     0.00000   -0.03295    2.20346
 12 O     0.00000    0.00597    0.02159
 13 Mo    0.00000   -0.14975   -0.03440
 14 Mo    0.00000   -0.00215   -0.02334
 15 O    -0.00229    0.01217    0.01452
 16 O     0.00229    0.01217    0.01452
 17 O     0.00000   -0.09176    0.60333
 18 O     0.00000    0.00162   -0.02800
 19 Mo   -0.00000    0.02555    0.04394
 20 Mo   -0.00000    0.07795   -1.48414
 21 O    -0.12508    0.15240    0.24001
 22 O     0.12508    0.15240    0.24001
 23 O    -0.00000    0.02483   -0.05471
 24 O     0.00000   -0.00308    0.77072
 25 Mo    0.00000   -0.00186   -3.10460
 26 Mo    0.00000   -0.00197    2.35853
 27 O     2.47683   -0.00052   -0.42561
 28 O    -2.47683   -0.00052   -0.42561
 29 O    -0.00000    0.00638    2.32399
 30 O     0.00000   -0.01752   -2.99755
 31 Mo   -0.00000    0.25908   -0.09309
 32 Mo    0.00000   -0.01407    0.02602
 33 O     2.61347   -0.03266   -0.26562
 34 O    -2.61347   -0.03266   -0.26562
 35 O    -0.00000    0.03298    2.21846
 36 O     0.00000   -0.02894    0.04384
 37 Mo   -0.00000    0.16791   -0.07495
 38 Mo    0.00000    0.00677   -0.02739
 39 O     0.00134   -0.00862    0.01194
 40 O    -0.00134   -0.00862    0.01194
 41 O     0.00000   -0.04642    0.00452
 42 O     0.00000   -0.01314    0.02004
 43 Mo    0.00000   -0.01981    0.08214
 44 Mo    0.00000   -0.05364    0.06214
 45 O    -0.16450   -0.20252    0.09312
 46 O     0.16450   -0.20252    0.09312
 47 O     0.00000   -0.00862   -0.00718
 48 O     0.00000   -0.00202    0.76403
 49 Mo   -0.00000    0.01696   -3.08798
 50 Mo   -0.00000    0.00418    2.34061
 51 O     2.47149    0.00020   -0.42721
 52 O    -2.47149    0.00020   -0.42721
 53 O    -0.00000    0.01810    2.33714
 54 O    -0.00000    0.00624   -2.99384
 55 Mo    0.00000   -0.02924    0.12991
 56 Mo    0.00000   -0.01509   -0.04098
 57 O     2.60213    0.02502   -0.27665
 58 O    -2.60213    0.02502   -0.27665
 59 O     0.00000   -0.07537    2.42808
 60 O    -0.00000    0.01574    0.03813
 61 Mo   -0.00000    0.01533   -0.03373
 62 Mo    0.00000    0.00124   -0.02307
 63 O    -0.00122    0.00193    0.00279
 64 O     0.00122    0.00193    0.00279
 65 O    -0.00000    0.04341   -0.07647
 66 O    -0.00000    0.01655    0.02422
 67 Mo   -0.00000    0.01053    0.00555
 68 Mo   -0.00000    0.10865    0.11561
 69 O    -0.03173   -0.02293    0.04407
 70 O     0.03173   -0.02293    0.04407
 71 O     0.00000   -0.01060   -0.01062
 72 N     0.00000   -0.09432   -0.24363
 73 N    -0.00000    0.04554    0.27350
 74 O    -0.00000    0.08069    0.06328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.269310   26.446794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.676847   27.470617    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.079598   24.645483    ( 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  09:10:30  -2.95   +inf  -637.514032    3      1      
iter:   2  09:13:47  -3.50  -3.10  -637.733901    3      1      
iter:   3  09:17:05  -3.91  -2.46  -637.508863    3      1      
iter:   4  09:20:24  -4.41  -3.76  -637.509480    3      1      
iter:   5  09:23:44  -4.43  -3.74  -637.508373    3      1      
iter:   6  09:27:02  -4.97  -3.78  -637.508950    3      1      
iter:   7  09:30:22  -5.51  -4.09  -637.508392    2      1      
iter:   8  09:33:42  -5.55  -4.24  -637.508986    2      1      
iter:   9  09:37:00  -5.71  -4.24  -637.508384    2      1      
iter:  10  09:40:18  -6.12  -4.21  -637.508550    2      1      
iter:  11  09:43:38  -6.52  -4.58  -637.508589    2      1      
iter:  12  09:46:56  -6.49  -4.65  -637.508571    2      1      
iter:  13  09:50:17  -6.88  -4.62  -637.508578    2      1      
iter:  14  09:53:38  -7.33  -4.87  -637.508714    2      1      
iter:  15  09:56:58  -7.22  -4.69  -637.508458    2      1      
iter:  16  10:00:20  -7.48  -4.68  -637.508587    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239433, -43.019870, -0.274342) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.865978
Potential:     -424.904462
External:        +0.000000
XC:            -437.733784
Entropy (-ST):   -1.244624
Local:          +12.885993
--------------------------
Free energy:   -638.130899
Extrapolated:  -637.508587

Fermi level: -5.12153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99248    0.04795
  0   319     -4.93939    0.03095
  0   320     -4.93178    0.02897
  0   321     -4.91057    0.02404

  1   318     -5.23848    0.33913
  1   319     -5.21796    0.32176
  1   320     -5.19857    0.30382
  1   321     -5.13840    0.24092



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77917
  1 Mo    0.00000   -0.02397   -3.06934
  2 Mo    0.00000   -0.00343    2.34846
  3 O     2.47301    0.00102   -0.42461
  4 O    -2.47301    0.00102   -0.42461
  5 O     0.00000   -0.01736    2.34206
  6 O     0.00000    0.00142   -3.01923
  7 Mo    0.00000   -0.18164   -0.17266
  8 Mo   -0.00000    0.05517   -0.15808
  9 O     2.62261    0.01824   -0.24639
 10 O    -2.62261    0.01824   -0.24639
 11 O     0.00000   -0.03300    2.20354
 12 O     0.00000    0.00575    0.02156
 13 Mo    0.00000   -0.14950   -0.03434
 14 Mo    0.00000   -0.00211   -0.02397
 15 O    -0.00234    0.01215    0.01433
 16 O     0.00234    0.01215    0.01433
 17 O     0.00000   -0.09404    0.60278
 18 O     0.00000    0.00157   -0.02828
 19 Mo   -0.00000    0.02585    0.04473
 20 Mo   -0.00000    0.08128   -1.48726
 21 O    -0.12478    0.15268    0.24029
 22 O     0.12478    0.15268    0.24029
 23 O    -0.00000    0.02521   -0.05473
 24 O     0.00000   -0.00307    0.77065
 25 Mo    0.00000   -0.00180   -3.10487
 26 Mo    0.00000   -0.00193    2.35848
 27 O     2.47689   -0.00050   -0.42573
 28 O    -2.47689   -0.00050   -0.42573
 29 O    -0.00000    0.00639    2.32363
 30 O     0.00000   -0.01754   -2.99788
 31 Mo   -0.00000    0.25906   -0.09259
 32 Mo    0.00000   -0.01416    0.02634
 33 O     2.61368   -0.03267   -0.26560
 34 O    -2.61368   -0.03267   -0.26560
 35 O    -0.00000    0.03297    2.21848
 36 O     0.00000   -0.02900    0.04388
 37 Mo   -0.00000    0.16917   -0.07395
 38 Mo    0.00000    0.00669   -0.02762
 39 O     0.00138   -0.00865    0.01161
 40 O    -0.00138   -0.00865    0.01161
 41 O     0.00000   -0.04921    0.00471
 42 O     0.00000   -0.01302    0.02002
 43 Mo    0.00000   -0.02004    0.08359
 44 Mo    0.00000   -0.06965    0.06831
 45 O    -0.16066   -0.20523    0.08789
 46 O     0.16066   -0.20523    0.08789
 47 O     0.00000   -0.00720   -0.00711
 48 O     0.00000   -0.00201    0.76394
 49 Mo   -0.00000    0.01699   -3.08821
 50 Mo   -0.00000    0.00417    2.34054
 51 O     2.47152    0.00022   -0.42734
 52 O    -2.47152    0.00022   -0.42734
 53 O    -0.00000    0.01812    2.33675
 54 O    -0.00000    0.00628   -2.99418
 55 Mo    0.00000   -0.02920    0.13049
 56 Mo    0.00000   -0.01502   -0.04077
 57 O     2.60229    0.02502   -0.27664
 58 O    -2.60229    0.02502   -0.27664
 59 O     0.00000   -0.07534    2.42810
 60 O    -0.00000    0.01547    0.03820
 61 Mo   -0.00000    0.01627   -0.03463
 62 Mo    0.00000    0.00129   -0.02338
 63 O    -0.00135    0.00190    0.00256
 64 O     0.00135    0.00190    0.00256
 65 O    -0.00000    0.04261   -0.07600
 66 O    -0.00000    0.01612    0.02429
 67 Mo   -0.00000    0.00865    0.00535
 68 Mo   -0.00000    0.11526    0.11646
 69 O    -0.03651   -0.02647    0.05105
 70 O     0.03651   -0.02647    0.05105
 71 O     0.00000   -0.01025   -0.00958
 72 N     0.00000   -0.16916   -0.37217
 73 N    -0.00000    0.04315    0.35541
 74 O    -0.00000    0.10446    0.04198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.270966   26.460377    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.671559   27.486667    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.069773   24.645342    ( 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  10:15:40  -2.93   +inf  -637.507900    2      1      
iter:   2  10:19:07  -3.82  -3.77  -637.506811    3      1      
iter:   3  10:22:32  -4.35  -3.73  -637.509456    3      1      
iter:   4  10:25:58  -4.35  -3.59  -637.509372    3      1      
iter:   5  10:29:21  -4.49  -3.19  -637.508614    3      1      
iter:   6  10:32:46  -5.40  -3.67  -637.506892    2      1      
iter:   7  10:36:10  -5.73  -4.36  -637.506957    2      1      
iter:   8  10:39:35  -5.70  -4.31  -637.506570    2      1      
iter:   9  10:42:58  -5.91  -4.29  -637.506718    2      1      
iter:  10  10:46:22  -6.55  -4.63  -637.506785    2      1      
iter:  11  10:49:44  -6.96  -4.66  -637.506648    2      1      
iter:  12  10:53:08  -6.78  -4.57  -637.507070    2      1      
iter:  13  10:56:33  -6.98  -4.40  -637.506847    2      1      
iter:  14  10:59:58  -7.44  -4.98  -637.506831    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239445, -43.017671, -0.275251) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.902183
Potential:     -424.933431
External:        +0.000000
XC:            -437.740178
Entropy (-ST):   -1.244520
Local:          +12.886855
--------------------------
Free energy:   -638.129091
Extrapolated:  -637.506831

Fermi level: -5.12270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99349    0.04789
  0   319     -4.94056    0.03095
  0   320     -4.93292    0.02897
  0   321     -4.91152    0.02399

  1   318     -5.23974    0.33920
  1   319     -5.21906    0.32171
  1   320     -5.19991    0.30399
  1   321     -5.13943    0.24077



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.77937
  1 Mo    0.00000   -0.02401   -3.07011
  2 Mo    0.00000   -0.00343    2.34775
  3 O     2.47269    0.00103   -0.42467
  4 O    -2.47269    0.00103   -0.42467
  5 O     0.00000   -0.01735    2.34247
  6 O     0.00000    0.00144   -3.01921
  7 Mo    0.00000   -0.18164   -0.17270
  8 Mo   -0.00000    0.05523   -0.15810
  9 O     2.62255    0.01824   -0.24624
 10 O    -2.62255    0.01824   -0.24624
 11 O     0.00000   -0.03300    2.20396
 12 O     0.00000    0.00557    0.02189
 13 Mo    0.00000   -0.14924   -0.03416
 14 Mo    0.00000   -0.00209   -0.02356
 15 O    -0.00235    0.01221    0.01487
 16 O     0.00235    0.01221    0.01487
 17 O     0.00000   -0.09629    0.60234
 18 O     0.00000    0.00138   -0.02775
 19 Mo   -0.00000    0.02572    0.04310
 20 Mo   -0.00000    0.08443   -1.49218
 21 O    -0.12370    0.15286    0.24022
 22 O     0.12370    0.15286    0.24022
 23 O    -0.00000    0.02536   -0.05655
 24 O     0.00000   -0.00310    0.77082
 25 Mo    0.00000   -0.00180   -3.10568
 26 Mo    0.00000   -0.00196    2.35779
 27 O     2.47656   -0.00052   -0.42578
 28 O    -2.47656   -0.00052   -0.42578
 29 O    -0.00000    0.00636    2.32404
 30 O     0.00000   -0.01753   -2.99787
 31 Mo   -0.00000    0.25908   -0.09268
 32 Mo    0.00000   -0.01426    0.02614
 33 O     2.61366   -0.03266   -0.26545
 34 O    -2.61366   -0.03266   -0.26545
 35 O    -0.00000    0.03298    2.21895
 36 O     0.00000   -0.02905    0.04420
 37 Mo   -0.00000    0.17021   -0.07284
 38 Mo    0.00000    0.00680   -0.02764
 39 O     0.00149   -0.00868    0.01209
 40 O    -0.00149   -0.00868    0.01209
 41 O     0.00000   -0.05195    0.00556
 42 O     0.00000   -0.01307    0.02045
 43 Mo    0.00000   -0.01989    0.08269
 44 Mo    0.00000   -0.08200    0.07343
 45 O    -0.15653   -0.20798    0.08187
 46 O     0.15653   -0.20798    0.08187
 47 O     0.00000   -0.00637   -0.00822
 48 O     0.00000   -0.00200    0.76409
 49 Mo   -0.00000    0.01703   -3.08895
 50 Mo   -0.00000    0.00419    2.33984
 51 O     2.47121    0.00023   -0.42740
 52 O    -2.47121    0.00023   -0.42740
 53 O    -0.00000    0.01815    2.33719
 54 O    -0.00000    0.00627   -2.99417
 55 Mo    0.00000   -0.02923    0.13049
 56 Mo    0.00000   -0.01496   -0.04083
 57 O     2.60220    0.02499   -0.27649
 58 O    -2.60220    0.02499   -0.27649
 59 O     0.00000   -0.07533    2.42839
 60 O    -0.00000    0.01511    0.03866
 61 Mo   -0.00000    0.01738   -0.03546
 62 Mo    0.00000    0.00112   -0.02335
 63 O    -0.00128    0.00178    0.00323
 64 O     0.00128    0.00178    0.00323
 65 O    -0.00000    0.04182   -0.07567
 66 O    -0.00000    0.01603    0.02467
 67 Mo   -0.00000    0.00701    0.00339
 68 Mo   -0.00000    0.12157    0.11723
 69 O    -0.04113   -0.02988    0.05751
 70 O     0.04113   -0.02988    0.05751
 71 O     0.00000   -0.00931   -0.00981
 72 N     0.00000   -0.14217   -0.39297
 73 N    -0.00000    0.08023    0.31937
 74 O    -0.00000    0.10946    0.00636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.273380   26.465883    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.669835   27.494092    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.067369   24.645692    ( 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  11:25:34  -3.65   +inf  -637.505882    3      1      
iter:   2  11:28:50  -4.01  -3.31  -637.595612    2      1      
iter:   3  11:32:07  -4.28  -2.68  -637.506659    3      1      
iter:   4  11:35:22  -4.97  -3.73  -637.506340    3      1      
iter:   5  11:38:36  -4.97  -4.26  -637.505839    3      1      
iter:   6  11:41:50  -5.52  -4.15  -637.506363    2      1      
iter:   7  11:45:06  -6.07  -4.63  -637.506191    2      1      
iter:   8  11:48:23  -6.14  -4.62  -637.506288    2      1      
iter:   9  11:51:39  -6.46  -4.76  -637.506480    2      1      
iter:  10  11:54:57  -6.55  -4.40  -637.506102    2      1      
iter:  11  11:58:11  -7.00  -4.42  -637.506390    2      1      
iter:  12  12:01:23  -7.49  -4.87  -637.506309    2      1      

Converged after 12 iterations.

Dipole moment: (-59.239479, -43.015633, -0.276348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.789439
Potential:     -424.843027
External:        +0.000000
XC:            -437.718952
Entropy (-ST):   -1.244605
Local:          +12.888534
--------------------------
Free energy:   -638.128612
Extrapolated:  -637.506309

Fermi level: -5.12361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99448    0.04792
  0   319     -4.94149    0.03095
  0   320     -4.93382    0.02897
  0   321     -4.91245    0.02399

  1   318     -5.24057    0.33914
  1   319     -5.21990    0.32164
  1   320     -5.20076    0.30393
  1   321     -5.14045    0.24089



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.77934
  1 Mo    0.00000   -0.02404   -3.06896
  2 Mo    0.00000   -0.00342    2.34947
  3 O     2.47319    0.00105   -0.42401
  4 O    -2.47319    0.00105   -0.42401
  5 O     0.00000   -0.01732    2.34234
  6 O     0.00000    0.00144   -3.01831
  7 Mo    0.00000   -0.18166   -0.17330
  8 Mo   -0.00000    0.05525   -0.15847
  9 O     2.62233    0.01822   -0.24663
 10 O    -2.62233    0.01822   -0.24663
 11 O     0.00000   -0.03302    2.20358
 12 O     0.00000    0.00548    0.02160
 13 Mo    0.00000   -0.14922   -0.03496
 14 Mo    0.00000   -0.00203   -0.02409
 15 O    -0.00244    0.01229    0.01434
 16 O     0.00244    0.01229    0.01434
 17 O     0.00000   -0.09691    0.60174
 18 O     0.00000    0.00145   -0.02835
 19 Mo   -0.00000    0.02636    0.04348
 20 Mo   -0.00000    0.08439   -1.49230
 21 O    -0.12356    0.15294    0.23996
 22 O     0.12356    0.15294    0.23996
 23 O    -0.00000    0.02540   -0.05551
 24 O     0.00000   -0.00310    0.77077
 25 Mo    0.00000   -0.00176   -3.10451
 26 Mo    0.00000   -0.00196    2.35949
 27 O     2.47705   -0.00053   -0.42512
 28 O    -2.47705   -0.00053   -0.42512
 29 O    -0.00000    0.00636    2.32406
 30 O     0.00000   -0.01752   -2.99696
 31 Mo   -0.00000    0.25910   -0.09333
 32 Mo    0.00000   -0.01428    0.02579
 33 O     2.61342   -0.03267   -0.26581
 34 O    -2.61342   -0.03267   -0.26581
 35 O    -0.00000    0.03300    2.21845
 36 O     0.00000   -0.02912    0.04413
 37 Mo   -0.00000    0.17037   -0.07344
 38 Mo    0.00000    0.00669   -0.02807
 39 O     0.00140   -0.00875    0.01159
 40 O    -0.00140   -0.00875    0.01159
 41 O     0.00000   -0.05278    0.00589
 42 O     0.00000   -0.01293    0.02016
 43 Mo    0.00000   -0.02075    0.08305
 44 Mo    0.00000   -0.08569    0.09579
 45 O    -0.15511   -0.20847    0.07943
 46 O     0.15511   -0.20847    0.07943
 47 O     0.00000   -0.00549   -0.00781
 48 O     0.00000   -0.00200    0.76404
 49 Mo   -0.00000    0.01701   -3.08778
 50 Mo   -0.00000    0.00419    2.34157
 51 O     2.47172    0.00021   -0.42674
 52 O    -2.47172    0.00021   -0.42674
 53 O    -0.00000    0.01813    2.33706
 54 O    -0.00000    0.00628   -2.99328
 55 Mo    0.00000   -0.02924    0.12980
 56 Mo    0.00000   -0.01498   -0.04132
 57 O     2.60198    0.02500   -0.27686
 58 O    -2.60198    0.02500   -0.27686
 59 O     0.00000   -0.07534    2.42794
 60 O    -0.00000    0.01516    0.03835
 61 Mo   -0.00000    0.01786   -0.03660
 62 Mo    0.00000    0.00120   -0.02365
 63 O    -0.00136    0.00173    0.00268
 64 O     0.00136    0.00173    0.00268
 65 O    -0.00000    0.04193   -0.07661
 66 O    -0.00000    0.01576    0.02447
 67 Mo   -0.00000    0.00648    0.00394
 68 Mo   -0.00000    0.12260    0.11996
 69 O    -0.04309   -0.03121    0.06014
 70 O     0.04309   -0.03121    0.06014
 71 O     0.00000   -0.00959   -0.00901
 72 N     0.00000   -0.10937   -0.33861
 73 N    -0.00000    0.12563    0.26703
 74 O    -0.00000    0.11829   -0.01875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.275810   26.467518    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.670341   27.498275    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.071784   24.646140    ( 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  12:28:47  -3.93   +inf  -637.506784    3      1      
iter:   2  12:32:03  -4.74  -3.73  -637.513344    3      1      
iter:   3  12:35:22  -5.09  -3.35  -637.506713    3      1      
iter:   4  12:38:42  -5.44  -3.86  -637.506904    3      1      
iter:   5  12:42:01  -5.30  -4.08  -637.506948    3      1      
iter:   6  12:45:20  -5.63  -4.21  -637.507011    3      1      
iter:   7  12:48:40  -6.17  -4.21  -637.506758    2      1      
iter:   8  12:51:59  -6.07  -4.30  -637.507743    3      1      
iter:   9  12:55:16  -6.10  -4.04  -637.506857    2      1      
iter:  10  12:58:31  -6.58  -4.67  -637.506840    2      1      
iter:  11  13:01:47  -6.68  -4.70  -637.506967    3      1      
iter:  12  13:05:00  -6.69  -4.73  -637.506869    2      1      
iter:  13  13:08:10  -7.12  -4.72  -637.506923    2      1      
iter:  14  13:11:13  -7.62  -4.89  -637.506952    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239484, -43.014748, -0.275145) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.466224
Potential:     -424.584703
External:        +0.000000
XC:            -437.655295
Entropy (-ST):   -1.244495
Local:          +12.889070
--------------------------
Free energy:   -638.129200
Extrapolated:  -637.506952

Fermi level: -5.12270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99336    0.04784
  0   319     -4.94055    0.03095
  0   320     -4.93293    0.02897
  0   321     -4.91161    0.02401

  1   318     -5.23976    0.33923
  1   319     -5.21905    0.32170
  1   320     -5.19994    0.30402
  1   321     -5.13936    0.24070



Forces in eV/Ang:
  0 O    -0.00000    0.00713    0.77980
  1 Mo    0.00000   -0.02402   -3.06925
  2 Mo    0.00000   -0.00342    2.34843
  3 O     2.47252    0.00105   -0.42410
  4 O    -2.47252    0.00105   -0.42410
  5 O     0.00000   -0.01736    2.34213
  6 O     0.00000    0.00143   -3.01995
  7 Mo    0.00000   -0.18162   -0.17325
  8 Mo   -0.00000    0.05525   -0.15855
  9 O     2.62275    0.01821   -0.24649
 10 O    -2.62275    0.01821   -0.24649
 11 O     0.00000   -0.03301    2.20382
 12 O     0.00000    0.00570    0.02203
 13 Mo    0.00000   -0.14941   -0.03389
 14 Mo    0.00000   -0.00202   -0.02326
 15 O    -0.00218    0.01222    0.01500
 16 O     0.00218    0.01222    0.01500
 17 O     0.00000   -0.09608    0.60275
 18 O     0.00000    0.00158   -0.02768
 19 Mo   -0.00000    0.02626    0.04407
 20 Mo   -0.00000    0.08393   -1.48775
 21 O    -0.12400    0.15278    0.23928
 22 O     0.12400    0.15278    0.23928
 23 O    -0.00000    0.02535   -0.05519
 24 O     0.00000   -0.00310    0.77125
 25 Mo    0.00000   -0.00179   -3.10482
 26 Mo    0.00000   -0.00196    2.35846
 27 O     2.47638   -0.00051   -0.42522
 28 O    -2.47638   -0.00051   -0.42522
 29 O    -0.00000    0.00637    2.32373
 30 O     0.00000   -0.01750   -2.99864
 31 Mo   -0.00000    0.25903   -0.09322
 32 Mo    0.00000   -0.01424    0.02568
 33 O     2.61385   -0.03264   -0.26571
 34 O    -2.61385   -0.03264   -0.26571
 35 O    -0.00000    0.03299    2.21890
 36 O     0.00000   -0.02912    0.04439
 37 Mo   -0.00000    0.17001   -0.07307
 38 Mo    0.00000    0.00670   -0.02741
 39 O     0.00176   -0.00868    0.01229
 40 O    -0.00176   -0.00868    0.01229
 41 O     0.00000   -0.05148    0.00655
 42 O     0.00000   -0.01295    0.02015
 43 Mo    0.00000   -0.02043    0.08368
 44 Mo    0.00000   -0.08874    0.10723
 45 O    -0.15756   -0.20710    0.08213
 46 O     0.15756   -0.20710    0.08213
 47 O     0.00000   -0.00595   -0.00798
 48 O     0.00000   -0.00200    0.76452
 49 Mo   -0.00000    0.01702   -3.08808
 50 Mo   -0.00000    0.00419    2.34055
 51 O     2.47105    0.00020   -0.42683
 52 O    -2.47105    0.00020   -0.42683
 53 O    -0.00000    0.01814    2.33685
 54 O    -0.00000    0.00625   -2.99490
 55 Mo    0.00000   -0.02920    0.12991
 56 Mo    0.00000   -0.01500   -0.04132
 57 O     2.60236    0.02500   -0.27674
 58 O    -2.60236    0.02500   -0.27674
 59 O     0.00000   -0.07533    2.42834
 60 O    -0.00000    0.01518    0.03866
 61 Mo   -0.00000    0.01722   -0.03544
 62 Mo    0.00000    0.00113   -0.02312
 63 O    -0.00114    0.00177    0.00332
 64 O     0.00114    0.00177    0.00332
 65 O    -0.00000    0.04251   -0.07535
 66 O    -0.00000    0.01586    0.02446
 67 Mo   -0.00000    0.00701    0.00484
 68 Mo   -0.00000    0.12025    0.11866
 69 O    -0.04123   -0.02977    0.05571
 70 O     0.04123   -0.02977    0.05571
 71 O     0.00000   -0.00971   -0.00934
 72 N     0.00000   -0.04597   -0.13581
 73 N    -0.00000    0.01134    0.03693
 74 O    -0.00000    0.11494   -0.01948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.276149   26.459047    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.674476   27.489909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.083762   24.646605    ( 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  13:38:16  -3.21   +inf  -637.508635    3      1      
iter:   2  13:41:29  -3.90  -3.23  -637.561644    3      1      
iter:   3  13:44:40  -4.19  -2.79  -637.511898    2      1      
iter:   4  13:47:51  -4.75  -3.22  -637.509417    3      1      
iter:   5  13:51:01  -4.87  -3.93  -637.508130    3      1      
iter:   6  13:54:13  -5.07  -3.94  -637.508643    3      1      
iter:   7  13:57:26  -5.69  -4.27  -637.508356    2      1      
iter:   8  14:00:36  -5.76  -4.21  -637.508758    3      1      
iter:   9  14:03:50  -5.92  -4.51  -637.508738    2      1      
iter:  10  14:07:03  -6.26  -4.42  -637.508243    3      1      
iter:  11  14:10:10  -6.32  -3.97  -637.508672    2      1      
iter:  12  14:13:27  -6.79  -4.68  -637.508546    2      1      
iter:  13  14:16:47  -7.02  -4.69  -637.508638    2      1      
iter:  14  14:20:06  -7.11  -4.96  -637.508580    2      1      
iter:  15  14:23:22  -7.42  -4.94  -637.508590    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239421, -43.015100, -0.276018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.244997
Potential:     -424.410549
External:        +0.000000
XC:            -437.607334
Entropy (-ST):   -1.244671
Local:          +12.886631
--------------------------
Free energy:   -638.130925
Extrapolated:  -637.508590

Fermi level: -5.12291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99391    0.04796
  0   319     -4.94076    0.03094
  0   320     -4.93305    0.02895
  0   321     -4.91205    0.02406

  1   318     -5.23985    0.33912
  1   319     -5.21941    0.32183
  1   320     -5.19986    0.30374
  1   321     -5.13986    0.24101



Forces in eV/Ang:
  0 O    -0.00000    0.00711    0.77971
  1 Mo    0.00000   -0.02394   -3.06853
  2 Mo    0.00000   -0.00343    2.35005
  3 O     2.47325    0.00103   -0.42387
  4 O    -2.47325    0.00103   -0.42387
  5 O     0.00000   -0.01735    2.34237
  6 O     0.00000    0.00144   -3.01937
  7 Mo    0.00000   -0.18160   -0.17290
  8 Mo   -0.00000    0.05516   -0.15807
  9 O     2.62273    0.01825   -0.24637
 10 O    -2.62273    0.01825   -0.24637
 11 O     0.00000   -0.03301    2.20343
 12 O     0.00000    0.00593    0.02165
 13 Mo    0.00000   -0.14985   -0.03391
 14 Mo    0.00000   -0.00213   -0.02315
 15 O    -0.00249    0.01210    0.01482
 16 O     0.00249    0.01210    0.01482
 17 O     0.00000   -0.09349    0.60451
 18 O     0.00000    0.00175   -0.02776
 19 Mo   -0.00000    0.02627    0.04295
 20 Mo   -0.00000    0.08020   -1.48809
 21 O    -0.12487    0.15260    0.23809
 22 O     0.12487    0.15260    0.23809
 23 O    -0.00000    0.02489   -0.05748
 24 O     0.00000   -0.00309    0.77119
 25 Mo    0.00000   -0.00182   -3.10404
 26 Mo    0.00000   -0.00194    2.36011
 27 O     2.47715   -0.00051   -0.42498
 28 O    -2.47715   -0.00051   -0.42498
 29 O    -0.00000    0.00637    2.32393
 30 O     0.00000   -0.01755   -2.99799
 31 Mo   -0.00000    0.25905   -0.09278
 32 Mo    0.00000   -0.01412    0.02623
 33 O     2.61378   -0.03265   -0.26559
 34 O    -2.61378   -0.03265   -0.26559
 35 O    -0.00000    0.03297    2.21845
 36 O     0.00000   -0.02900    0.04390
 37 Mo   -0.00000    0.16884   -0.07396
 38 Mo    0.00000    0.00674   -0.02689
 39 O     0.00131   -0.00866    0.01218
 40 O    -0.00131   -0.00866    0.01218
 41 O     0.00000   -0.04831    0.00611
 42 O     0.00000   -0.01317    0.01962
 43 Mo    0.00000   -0.02036    0.08183
 44 Mo    0.00000   -0.06876    0.11475
 45 O    -0.16225   -0.20346    0.08705
 46 O     0.16225   -0.20346    0.08705
 47 O     0.00000   -0.00624   -0.01009
 48 O     0.00000   -0.00200    0.76448
 49 Mo   -0.00000    0.01698   -3.08737
 50 Mo   -0.00000    0.00417    2.34214
 51 O     2.47177    0.00022   -0.42659
 52 O    -2.47177    0.00022   -0.42659
 53 O    -0.00000    0.01813    2.33707
 54 O    -0.00000    0.00627   -2.99430
 55 Mo    0.00000   -0.02922    0.13025
 56 Mo    0.00000   -0.01504   -0.04071
 57 O     2.60238    0.02502   -0.27661
 58 O    -2.60238    0.02502   -0.27661
 59 O     0.00000   -0.07534    2.42808
 60 O    -0.00000    0.01549    0.03830
 61 Mo   -0.00000    0.01594   -0.03424
 62 Mo    0.00000    0.00130   -0.02287
 63 O    -0.00148    0.00200    0.00285
 64 O     0.00148    0.00200    0.00285
 65 O    -0.00000    0.04371   -0.07601
 66 O    -0.00000    0.01640    0.02384
 67 Mo   -0.00000    0.00867    0.00613
 68 Mo   -0.00000    0.11105    0.11552
 69 O    -0.03641   -0.02606    0.04797
 70 O     0.03641   -0.02606    0.04797
 71 O     0.00000   -0.01119   -0.01259
 72 N    -0.00000    0.05995    0.06967
 73 N     0.00000   -0.09968   -0.10830
 74 O    -0.00000    0.10656    0.00096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.275659   26.450445    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.677198   27.480179    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.095547   24.646591    ( 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  14:42:11  -3.20   +inf  -637.518075    3      1      
iter:   2  14:45:27  -3.77  -3.25  -637.597759    3      1      
iter:   3  14:48:44  -4.12  -2.59  -637.510637    3      1      
iter:   4  14:52:00  -4.57  -3.88  -637.510664    3      1      
iter:   5  14:55:17  -4.80  -3.74  -637.509612    2      1      
iter:   6  14:58:34  -5.24  -4.25  -637.509779    2      1      
iter:   7  15:01:52  -5.70  -4.42  -637.509804    2      1      
iter:   8  15:05:09  -5.66  -4.49  -637.510880    2      1      
iter:   9  15:08:26  -6.03  -3.94  -637.509900    2      1      
iter:  10  15:11:43  -6.32  -4.48  -637.509648    2      1      
iter:  11  15:15:01  -6.63  -4.20  -637.509865    2      1      
iter:  12  15:18:20  -6.95  -4.72  -637.509784    2      1      
iter:  13  15:21:37  -7.07  -5.01  -637.509755    2      1      
iter:  14  15:24:56  -7.41  -4.93  -637.509882    2      1      

Converged after 14 iterations.

Dipole moment: (-59.239424, -43.016466, -0.274975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.230917
Potential:     -424.397507
External:        +0.000000
XC:            -437.606368
Entropy (-ST):   -1.244488
Local:          +12.885321
--------------------------
Free energy:   -638.132126
Extrapolated:  -637.509882

Fermi level: -5.12225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99288    0.04783
  0   319     -4.93996    0.03091
  0   320     -4.93267    0.02902
  0   321     -4.91171    0.02413

  1   318     -5.23926    0.33919
  1   319     -5.21858    0.32168
  1   320     -5.19950    0.30402
  1   321     -5.13894    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.77943
  1 Mo    0.00000   -0.02384   -3.06935
  2 Mo    0.00000   -0.00342    2.34864
  3 O     2.47257    0.00108   -0.42441
  4 O    -2.47257    0.00108   -0.42441
  5 O     0.00000   -0.01735    2.34208
  6 O     0.00000    0.00141   -3.02018
  7 Mo    0.00000   -0.18166   -0.17390
  8 Mo   -0.00000    0.05509   -0.15852
  9 O     2.62262    0.01824   -0.24643
 10 O    -2.62262    0.01824   -0.24643
 11 O     0.00000   -0.03295    2.20378
 12 O     0.00000    0.00619    0.02186
 13 Mo    0.00000   -0.15010   -0.03439
 14 Mo    0.00000   -0.00213   -0.02320
 15 O    -0.00227    0.01223    0.01464
 16 O     0.00227    0.01223    0.01464
 17 O     0.00000   -0.09096    0.60421
 18 O     0.00000    0.00190   -0.02814
 19 Mo   -0.00000    0.02556    0.04465
 20 Mo   -0.00000    0.07751   -1.48286
 21 O    -0.12536    0.15234    0.23931
 22 O     0.12536    0.15234    0.23931
 23 O    -0.00000    0.02454   -0.05567
 24 O     0.00000   -0.00311    0.77092
 25 Mo    0.00000   -0.00188   -3.10488
 26 Mo    0.00000   -0.00196    2.35877
 27 O     2.47646   -0.00055   -0.42554
 28 O    -2.47646   -0.00055   -0.42554
 29 O    -0.00000    0.00638    2.32365
 30 O     0.00000   -0.01741   -2.99869
 31 Mo   -0.00000    0.25910   -0.09374
 32 Mo    0.00000   -0.01400    0.02575
 33 O     2.61363   -0.03262   -0.26562
 34 O    -2.61363   -0.03262   -0.26562
 35 O    -0.00000    0.03301    2.21852
 36 O     0.00000   -0.02900    0.04392
 37 Mo   -0.00000    0.16725   -0.07558
 38 Mo    0.00000    0.00662   -0.02733
 39 O     0.00145   -0.00869    0.01226
 40 O    -0.00145   -0.00869    0.01226
 41 O     0.00000   -0.04516    0.00572
 42 O     0.00000   -0.01310    0.01997
 43 Mo    0.00000   -0.01963    0.08294
 44 Mo    0.00000   -0.05084    0.10554
 45 O    -0.16697   -0.20006    0.09485
 46 O     0.16697   -0.20006    0.09485
 47 O     0.00000   -0.00741   -0.00873
 48 O     0.00000   -0.00199    0.76427
 49 Mo   -0.00000    0.01695   -3.08821
 50 Mo   -0.00000    0.00418    2.34086
 51 O     2.47113    0.00022   -0.42711
 52 O    -2.47113    0.00022   -0.42711
 53 O    -0.00000    0.01812    2.33682
 54 O    -0.00000    0.00614   -2.99496
 55 Mo    0.00000   -0.02920    0.12918
 56 Mo    0.00000   -0.01511   -0.04104
 57 O     2.60226    0.02504   -0.27668
 58 O    -2.60226    0.02504   -0.27668
 59 O     0.00000   -0.07539    2.42816
 60 O    -0.00000    0.01587    0.03811
 61 Mo   -0.00000    0.01479   -0.03361
 62 Mo    0.00000    0.00134   -0.02316
 63 O    -0.00104    0.00194    0.00289
 64 O     0.00104    0.00194    0.00289
 65 O    -0.00000    0.04474   -0.07727
 66 O    -0.00000    0.01661    0.02414
 67 Mo   -0.00000    0.01057    0.00813
 68 Mo   -0.00000    0.10324    0.11560
 69 O    -0.03033   -0.02137    0.04111
 70 O     0.03033   -0.02137    0.04111
 71 O     0.00000   -0.01215   -0.01246
 72 N    -0.00000    0.01964    0.08427
 73 N     0.00000   -0.17073   -0.14870
 74 O    -0.00000    0.03680    0.01281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.274822   26.440883    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.680226   27.468906    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.107317   24.646660    ( 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  15:45:08  -3.12   +inf  -637.514871    3      1      
iter:   2  15:48:24  -3.52  -3.07  -637.783716    3      1      
iter:   3  15:51:42  -3.81  -2.42  -637.511480    3      1      
iter:   4  15:54:59  -4.47  -3.70  -637.510700    3      1      
iter:   5  15:58:17  -4.53  -3.85  -637.509334    3      1      
iter:   6  16:01:34  -4.92  -3.84  -637.510124    2      1      
iter:   7  16:04:53  -5.53  -4.32  -637.510110    2      1      
iter:   8  16:08:11  -5.75  -4.35  -637.510451    2      1      
iter:   9  16:11:30  -5.83  -4.37  -637.510332    2      1      
iter:  10  16:14:48  -6.06  -4.47  -637.509965    2      1      
iter:  11  16:18:07  -6.64  -4.25  -637.510303    2      1      
iter:  12  16:21:23  -6.66  -4.55  -637.510079    2      1      
iter:  13  16:24:44  -7.05  -4.69  -637.510204    2      1      
iter:  14  16:28:08  -7.25  -4.86  -637.510164    2      1      
iter:  15  16:31:32  -7.29  -4.99  -637.510183    2      1      
iter:  16  16:34:53  -7.51  -5.12  -637.510251    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239420, -43.018648, -0.274066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.256432
Potential:     -424.417335
External:        +0.000000
XC:            -437.612822
Entropy (-ST):   -1.244504
Local:          +12.885726
--------------------------
Free energy:   -638.132503
Extrapolated:  -637.510251

Fermi level: -5.12156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99208    0.04779
  0   319     -4.93920    0.03089
  0   320     -4.93223    0.02908
  0   321     -4.91140    0.02421

  1   318     -5.23854    0.33916
  1   319     -5.21775    0.32155
  1   320     -5.19885    0.30406
  1   321     -5.13810    0.24056



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77957
  1 Mo    0.00000   -0.02375   -3.06958
  2 Mo    0.00000   -0.00341    2.34821
  3 O     2.47231    0.00109   -0.42458
  4 O    -2.47231    0.00109   -0.42458
  5 O     0.00000   -0.01733    2.34172
  6 O     0.00000    0.00142   -3.01950
  7 Mo    0.00000   -0.18162   -0.17304
  8 Mo   -0.00000    0.05504   -0.15896
  9 O     2.62253    0.01832   -0.24653
 10 O    -2.62253    0.01832   -0.24653
 11 O     0.00000   -0.03288    2.20344
 12 O     0.00000    0.00635    0.02146
 13 Mo    0.00000   -0.15054   -0.03458
 14 Mo    0.00000   -0.00220   -0.02406
 15 O    -0.00226    0.01212    0.01422
 16 O     0.00226    0.01212    0.01422
 17 O     0.00000   -0.08865    0.60489
 18 O    -0.00000    0.00202   -0.02833
 19 Mo   -0.00000    0.02516    0.04442
 20 Mo   -0.00000    0.07323   -1.48125
 21 O    -0.12596    0.15230    0.23892
 22 O     0.12596    0.15230    0.23892
 23 O    -0.00000    0.02414   -0.05469
 24 O     0.00000   -0.00307    0.77111
 25 Mo    0.00000   -0.00188   -3.10498
 26 Mo    0.00000   -0.00199    2.35826
 27 O     2.47619   -0.00054   -0.42572
 28 O    -2.47619   -0.00054   -0.42572
 29 O    -0.00000    0.00638    2.32334
 30 O     0.00000   -0.01751   -2.99813
 31 Mo   -0.00000    0.25913   -0.09288
 32 Mo    0.00000   -0.01392    0.02576
 33 O     2.61347   -0.03265   -0.26575
 34 O    -2.61347   -0.03265   -0.26575
 35 O    -0.00000    0.03295    2.21840
 36 O     0.00000   -0.02896    0.04383
 37 Mo   -0.00000    0.16593   -0.07670
 38 Mo    0.00000    0.00676   -0.02819
 39 O     0.00131   -0.00855    0.01204
 40 O    -0.00131   -0.00855    0.01204
 41 O     0.00000   -0.04179    0.00591
 42 O     0.00000   -0.01324    0.02000
 43 Mo    0.00000   -0.01899    0.08200
 44 Mo    0.00000   -0.03213    0.10310
 45 O    -0.17120   -0.19743    0.10097
 46 O     0.17120   -0.19743    0.10097
 47 O     0.00000   -0.00934   -0.00814
 48 O     0.00000   -0.00201    0.76448
 49 Mo   -0.00000    0.01687   -3.08844
 50 Mo   -0.00000    0.00419    2.34034
 51 O     2.47086    0.00021   -0.42731
 52 O    -2.47086    0.00021   -0.42731
 53 O    -0.00000    0.01809    2.33633
 54 O    -0.00000    0.00622   -2.99442
 55 Mo    0.00000   -0.02923    0.13009
 56 Mo    0.00000   -0.01517   -0.04123
 57 O     2.60218    0.02504   -0.27677
 58 O    -2.60218    0.02504   -0.27677
 59 O     0.00000   -0.07537    2.42828
 60 O    -0.00000    0.01636    0.03770
 61 Mo   -0.00000    0.01383   -0.03265
 62 Mo    0.00000    0.00130   -0.02379
 63 O    -0.00116    0.00201    0.00251
 64 O     0.00116    0.00201    0.00251
 65 O    -0.00000    0.04587   -0.07775
 66 O    -0.00000    0.01706    0.02384
 67 Mo   -0.00000    0.01201    0.00915
 68 Mo   -0.00000    0.09514    0.11520
 69 O    -0.02506   -0.01754    0.03304
 70 O     0.02506   -0.01754    0.03304
 71 O     0.00000   -0.01248   -0.01277
 72 N     0.00000   -0.01361    0.05551
 73 N     0.00000   -0.10848   -0.04307
 74 O     0.00000   -0.00772    0.01926

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.273477   26.440889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.679730   27.468212    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.106819   24.646320    ( 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  16:52:50  -4.47   +inf  -637.541340    3      1      
iter:   2  16:56:14  -3.08  -2.81  -638.534593    2      1      
iter:   3  16:59:40  -3.41  -2.13  -637.513800    3      1      
iter:   4  17:03:05  -4.16  -3.48  -637.511077    3      1      
iter:   5  17:06:29  -4.57  -4.03  -637.510670    2      1      
iter:   6  17:09:55  -4.88  -4.25  -637.510445    2      1      
iter:   7  17:13:21  -5.16  -4.57  -637.510343    2      1      
iter:   8  17:16:45  -5.55  -4.72  -637.510265    2      1      
iter:   9  17:20:08  -5.91  -4.88  -637.510439    2      1      
iter:  10  17:23:24  -6.17  -4.67  -637.510377    2      1      
iter:  11  17:26:39  -6.41  -4.84  -637.510316    2      1      
iter:  12  17:29:54  -6.72  -5.11  -637.510327    2      1      
iter:  13  17:33:10  -6.94  -5.01  -637.510297    2      1      
iter:  14  17:36:15  -7.15  -5.23  -637.510287    2      1      
iter:  15  17:39:06  -7.42  -5.33  -637.510312    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239417, -43.019799, -0.274093) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.356062
Potential:     -424.498581
External:        +0.000000
XC:            -437.631084
Entropy (-ST):   -1.244597
Local:          +12.885590
--------------------------
Free energy:   -638.132611
Extrapolated:  -637.510312

Fermi level: -5.12133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99209    0.04788
  0   319     -4.93901    0.03090
  0   320     -4.93184    0.02904
  0   321     -4.91104    0.02418

  1   318     -5.23826    0.33912
  1   319     -5.21768    0.32169
  1   320     -5.19841    0.30386
  1   321     -5.13809    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00712    0.77952
  1 Mo    0.00000   -0.02377   -3.06923
  2 Mo    0.00000   -0.00341    2.34897
  3 O     2.47281    0.00106   -0.42435
  4 O    -2.47281    0.00106   -0.42435
  5 O     0.00000   -0.01733    2.34221
  6 O     0.00000    0.00142   -3.01931
  7 Mo    0.00000   -0.18159   -0.17340
  8 Mo   -0.00000    0.05506   -0.15896
  9 O     2.62269    0.01829   -0.24654
 10 O    -2.62269    0.01829   -0.24654
 11 O     0.00000   -0.03292    2.20368
 12 O     0.00000    0.00632    0.02191
 13 Mo    0.00000   -0.15037   -0.03383
 14 Mo    0.00000   -0.00223   -0.02322
 15 O    -0.00240    0.01212    0.01463
 16 O     0.00240    0.01212    0.01463
 17 O     0.00000   -0.08872    0.60501
 18 O     0.00000    0.00191   -0.02813
 19 Mo   -0.00000    0.02544    0.04411
 20 Mo   -0.00000    0.07391   -1.48122
 21 O    -0.12610    0.15215    0.23880
 22 O     0.12610    0.15215    0.23880
 23 O    -0.00000    0.02425   -0.05613
 24 O     0.00000   -0.00306    0.77106
 25 Mo    0.00000   -0.00188   -3.10465
 26 Mo    0.00000   -0.00197    2.35899
 27 O     2.47668   -0.00051   -0.42549
 28 O    -2.47668   -0.00051   -0.42549
 29 O    -0.00000    0.00640    2.32380
 30 O     0.00000   -0.01755   -2.99788
 31 Mo   -0.00000    0.25912   -0.09319
 32 Mo    0.00000   -0.01393    0.02576
 33 O     2.61363   -0.03264   -0.26575
 34 O    -2.61363   -0.03264   -0.26575
 35 O    -0.00000    0.03294    2.21879
 36 O     0.00000   -0.02895    0.04402
 37 Mo   -0.00000    0.16605   -0.07595
 38 Mo    0.00000    0.00678   -0.02704
 39 O     0.00115   -0.00863    0.01224
 40 O    -0.00115   -0.00863    0.01224
 41 O     0.00000   -0.04201    0.00517
 42 O     0.00000   -0.01295    0.01952
 43 Mo    0.00000   -0.01937    0.08184
 44 Mo    0.00000   -0.02707    0.08788
 45 O    -0.17122   -0.19761    0.10061
 46 O     0.17122   -0.19761    0.10061
 47 O     0.00000   -0.00928   -0.00917
 48 O     0.00000   -0.00203    0.76444
 49 Mo   -0.00000    0.01690   -3.08810
 50 Mo   -0.00000    0.00416    2.34108
 51 O     2.47132    0.00020   -0.42708
 52 O    -2.47132    0.00020   -0.42708
 53 O    -0.00000    0.01808    2.33684
 54 O    -0.00000    0.00625   -2.99419
 55 Mo    0.00000   -0.02926    0.12972
 56 Mo    0.00000   -0.01518   -0.04134
 57 O     2.60232    0.02505   -0.27680
 58 O    -2.60232    0.02505   -0.27680
 59 O     0.00000   -0.07534    2.42865
 60 O    -0.00000    0.01634    0.03806
 61 Mo   -0.00000    0.01369   -0.03186
 62 Mo    0.00000    0.00136   -0.02283
 63 O    -0.00142    0.00211    0.00277
 64 O     0.00142    0.00211    0.00277
 65 O    -0.00000    0.04556   -0.07697
 66 O    -0.00000    0.01688    0.02371
 67 Mo   -0.00000    0.01238    0.00899
 68 Mo   -0.00000    0.09575    0.11407
 69 O    -0.02462   -0.01708    0.03273
 70 O     0.02462   -0.01708    0.03273
 71 O     0.00000   -0.01251   -0.01362
 72 N     0.00000   -0.03404    0.00233
 73 N     0.00000   -0.09398    0.00083
 74 O     0.00000   -0.02117    0.03598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.271621   26.451867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.674167   27.479324    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.095545   24.645429    ( 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  17:46:43  -3.09   +inf  -637.517801    3      1      
iter:   2  17:50:03  -3.49  -3.07  -637.792202    3      1      
iter:   3  17:53:25  -3.88  -2.41  -637.510349    3      1      
iter:   4  17:56:47  -4.47  -3.76  -637.510871    3      1      
iter:   5  18:00:07  -4.67  -3.88  -637.510223    3      1      
iter:   6  18:03:29  -4.90  -3.81  -637.510467    2      1      
iter:   7  18:06:50  -5.47  -4.05  -637.510118    2      1      
iter:   8  18:10:10  -5.75  -4.34  -637.511623    3      1      
iter:   9  18:13:30  -5.62  -3.78  -637.509992    2      1      
iter:  10  18:16:49  -6.21  -4.36  -637.510051    3      1      
iter:  11  18:20:07  -6.22  -4.62  -637.510087    3      1      
iter:  12  18:23:27  -6.60  -4.62  -637.510107    2      1      
iter:  13  18:26:47  -6.94  -4.64  -637.510107    2      1      
iter:  14  18:30:07  -7.08  -4.92  -637.510089    2      1      
iter:  15  18:33:28  -7.27  -5.00  -637.510210    2      1      
iter:  16  18:36:49  -7.44  -4.79  -637.510036    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239433, -43.020997, -0.274065) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2746472.961551)

Kinetic:       +212.639126
Potential:     -424.724253
External:        +0.000000
XC:            -437.686201
Entropy (-ST):   -1.244744
Local:          +12.883664
--------------------------
Free energy:   -638.132408
Extrapolated:  -637.510036

Fermi level: -5.12107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99225    0.04804
  0   319     -4.93887    0.03093
  0   320     -4.93124    0.02896
  0   321     -4.91037    0.02409

  1   318     -5.23791    0.33905
  1   319     -5.21762    0.32188
  1   320     -5.19788    0.30361
  1   321     -5.13815    0.24116



Forces in eV/Ang:
  0 O    -0.00000    0.00710    0.77887
  1 Mo    0.00000   -0.02386   -3.06921
  2 Mo    0.00000   -0.00341    2.34894
  3 O     2.47369    0.00105   -0.42438
  4 O    -2.47369    0.00105   -0.42438
  5 O     0.00000   -0.01736    2.34298
  6 O     0.00000    0.00142   -3.01832
  7 Mo    0.00000   -0.18158   -0.17221
  8 Mo   -0.00000    0.05510   -0.15768
  9 O     2.62269    0.01829   -0.24597
 10 O    -2.62269    0.01829   -0.24597
 11 O     0.00000   -0.03298    2.20373
 12 O     0.00000    0.00605    0.02179
 13 Mo    0.00000   -0.15008   -0.03404
 14 Mo    0.00000   -0.00223   -0.02371
 15 O    -0.00252    0.01207    0.01440
 16 O     0.00252    0.01207    0.01440
 17 O     0.00000   -0.09097    0.60334
 18 O     0.00000    0.00173   -0.02877
 19 Mo   -0.00000    0.02546    0.04600
 20 Mo   -0.00000    0.07750   -1.48273
 21 O    -0.12559    0.15235    0.24078
 22 O     0.12559    0.15235    0.24078
 23 O    -0.00000    0.02466   -0.05460
 24 O     0.00000   -0.00306    0.77037
 25 Mo    0.00000   -0.00182   -3.10469
 26 Mo    0.00000   -0.00195    2.35896
 27 O     2.47755   -0.00050   -0.42552
 28 O    -2.47755   -0.00050   -0.42552
 29 O    -0.00000    0.00639    2.32448
 30 O     0.00000   -0.01760   -2.99691
 31 Mo   -0.00000    0.25909   -0.09203
 32 Mo    0.00000   -0.01404    0.02685
 33 O     2.61369   -0.03267   -0.26519
 34 O    -2.61369   -0.03267   -0.26519
 35 O    -0.00000    0.03292    2.21862
 36 O     0.00000   -0.02899    0.04400
 37 Mo   -0.00000    0.16795   -0.07487
 38 Mo    0.00000    0.00679   -0.02692
 39 O     0.00107   -0.00866    0.01176
 40 O    -0.00107   -0.00866    0.01176
 41 O     0.00000   -0.04492    0.00338
 42 O     0.00000   -0.01299    0.01935
 43 Mo    0.00000   -0.01955    0.08431
 44 Mo    0.00000   -0.04314    0.05326
 45 O    -0.16693   -0.20146    0.09683
 46 O     0.16693   -0.20146    0.09683
 47 O     0.00000   -0.00819   -0.00690
 48 O     0.00000   -0.00202    0.76370
 49 Mo   -0.00000    0.01692   -3.08810
 50 Mo   -0.00000    0.00415    2.34101
 51 O     2.47218    0.00020   -0.42712
 52 O    -2.47218    0.00020   -0.42712
 53 O    -0.00000    0.01812    2.33765
 54 O    -0.00000    0.00630   -2.99322
 55 Mo    0.00000   -0.02925    0.13090
 56 Mo    0.00000   -0.01508   -0.04021
 57 O     2.60237    0.02503   -0.27622
 58 O    -2.60237    0.02503   -0.27622
 59 O     0.00000   -0.07532    2.42844
 60 O    -0.00000    0.01601    0.03823
 61 Mo   -0.00000    0.01431   -0.03270
 62 Mo    0.00000    0.00138   -0.02294
 63 O    -0.00155    0.00211    0.00244
 64 O     0.00155    0.00211    0.00244
 65 O    -0.00000    0.04415   -0.07692
 66 O    -0.00000    0.01656    0.02373
 67 Mo   -0.00000    0.01089    0.00907
 68 Mo   -0.00000    0.10378    0.11680
 69 O    -0.02916   -0.02057    0.04108
 70 O     0.02916   -0.02057    0.04108
 71 O     0.00000   -0.01181   -0.01090
 72 N     0.00000   -0.05431   -0.17784
 73 N     0.00000   -0.02784    0.09088
 74 O    -0.00000    0.06084    0.07618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 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    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 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    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.273122   26.454187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.673432   27.482594    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.095895   24.646057    ( 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  18:51:51  -4.22   +inf  -637.539303    3      1      
iter:   2  18:55:14  -3.35  -2.95  -637.993392    3      1      
