
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  19.8.1
 |___|_|             

User:   hao@node039.cluster
Date:   Sat Oct 30 18:34:10 2021
Arch:   x86_64
Pid:    60038
Python: 3.6.12
gpaw:   /software/kemi/gpaw/19.8.1/gpaw
_gpaw:  /software/kemi/gpaw/19.8.1/bin/gpaw-python
ase:    /software/kemi/ase/3.19.0/ase (version 3.19.0)
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)
libxc:  4.2.3
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
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  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
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.16(filt), 1.42(core),
  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
  compensation charges: gauss, rc=0.18, lmax=2
  cutoffs: 1.11(filt), 0.96(core),
  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: 156.92 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               
                  N                
            O                      
                   O               
          O         Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.731809   27.077666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.217674   27.749384    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.124495   24.944541    ( 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  18:37:22  +0.98   +inf  -764.415077    2      1      
iter:   2  18:39:37  +0.16  -0.93  -722.418782    36     1      
iter:   3  18:41:52  +0.69  -0.98  -1157.160150    36     1      
iter:   4  18:44:05  +0.08  -0.73  -640.263586    3      1      
iter:   5  18:46:17  +0.11  -1.26  -654.404497    35     1      
iter:   6  18:48:32  -0.57  -1.26  -631.179112    37     1      
iter:   7  18:50:47  -0.91  -1.37  -627.558745    2      1      
iter:   8  18:53:01  -0.75  -1.41  -626.474396    34     1      
iter:   9  18:55:15  -0.84  -1.47  -625.510751    3      1      
iter:  10  18:57:30  -0.96  -1.58  -624.995485    3      1      
iter:  11  18:59:44  -1.22  -1.75  -625.455376    4      1      
iter:  12  19:01:58  -1.32  -1.82  -627.781570    33     1      
iter:  13  19:04:12  -1.53  -1.74  -626.484073    31     1      
iter:  14  19:06:25  -1.91  -1.85  -625.318984    3      1      
iter:  15  19:08:39  -2.19  -2.04  -625.965893    3      1      
iter:  16  19:10:53  -2.27  -1.95  -624.771055    4      1      
iter:  17  19:13:08  -2.46  -2.29  -624.721956    3      1      
iter:  18  19:15:23  -2.61  -2.34  -624.654722    3      1      
iter:  19  19:17:37  -2.55  -2.46  -624.678758    3      1      
iter:  20  19:19:52  -3.23  -2.56  -624.717461    3      1      
iter:  21  19:22:05  -3.32  -2.53  -624.666303    3      1      
iter:  22  19:24:18  -3.59  -2.82  -624.657189    3      1      
iter:  23  19:26:33  -3.84  -2.97  -624.662006    3      1      
iter:  24  19:28:49  -3.91  -3.01  -624.660156    3      1      
iter:  25  19:31:04  -4.15  -3.18  -624.657701    3      1      
iter:  26  19:33:18  -4.27  -3.27  -624.657261    2      1      
iter:  27  19:35:35  -4.49  -3.38  -624.656928    3      1      
iter:  28  19:37:51  -4.87  -3.33  -624.658409    3      1      
iter:  29  19:40:07  -5.02  -3.49  -624.656982    3      1      
iter:  30  19:42:24  -5.19  -3.69  -624.657305    2      1      
iter:  31  19:44:39  -5.17  -3.81  -624.657738    3      1      
iter:  32  19:46:54  -5.55  -3.98  -624.657392    2      1      
iter:  33  19:49:09  -5.64  -4.14  -624.657503    2      1      
iter:  34  19:51:23  -5.75  -4.18  -624.657220    2      1      
iter:  35  19:53:34  -5.93  -4.29  -624.657411    2      1      
iter:  36  19:55:48  -6.02  -4.29  -624.657409    2      1      
iter:  37  19:58:03  -6.21  -4.42  -624.657436    2      1      
iter:  38  20:00:19  -6.28  -4.46  -624.657647    2      1      
iter:  39  20:02:33  -6.37  -4.40  -624.657526    2      1      
iter:  40  20:04:48  -6.51  -4.58  -624.657560    2      1      
iter:  41  20:07:04  -6.66  -4.62  -624.657488    2      1      
iter:  42  20:09:19  -6.71  -4.93  -624.657449    2      1      
iter:  43  20:11:29  -6.90  -5.05  -624.657466    2      1      
iter:  44  20:13:37  -7.07  -5.32  -624.657459    2      1      
iter:  45  20:15:43  -7.35  -5.34  -624.657485    2      1      
iter:  46  20:17:45  -7.60  -5.52  -624.657482    2      1      

Converged after 46 iterations.

Dipole moment: (-59.242029, -42.741019, -0.666917) |e|*Ang

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

Kinetic:       +283.808063
Potential:     -473.726855
External:        +0.000000
XC:            -447.223038
Entropy (-ST):   -1.252042
Local:          +13.110369
--------------------------
Free energy:   -625.283503
Extrapolated:  -624.657482

Fermi level: -5.49888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.36947    0.04781
  0   319     -5.32115    0.03214
  0   320     -5.30162    0.02714
  0   321     -5.29683    0.02602

  1   318     -5.61544    0.33882
  1   319     -5.59478    0.32129
  1   320     -5.57585    0.30376
  1   321     -5.51533    0.24045



Forces in eV/Ang:
  0 O    -0.00000    0.00672    0.78534
  1 Mo    0.00000   -0.02323   -3.08333
  2 Mo    0.00000   -0.00335    2.34807
  3 O     2.46917    0.00095   -0.40998
  4 O    -2.46917    0.00095   -0.40998
  5 O     0.00000   -0.01749    2.31880
  6 O     0.00000    0.00148   -3.03799
  7 Mo    0.00000   -0.18125   -0.17212
  8 Mo   -0.00000    0.05613   -0.16762
  9 O     2.62321    0.01824   -0.23567
 10 O    -2.62321    0.01824   -0.23567
 11 O     0.00000   -0.03368    2.20385
 12 O    -0.00000    0.02087    0.01493
 13 Mo    0.00000   -0.16070   -0.02609
 14 Mo    0.00000    0.00472   -0.01888
 15 O    -0.01827    0.01452    0.03631
 16 O     0.01827    0.01452    0.03631
 17 O     0.00000   -0.09884    0.62519
 18 O     0.00000   -0.01300   -0.04460
 19 Mo   -0.00000    0.01599    0.13542
 20 Mo   -0.00000    0.13968   -1.38929
 21 O    -0.12657    0.16096    0.20108
 22 O     0.12657    0.16096    0.20108
 23 O     0.00000   -0.00115   -0.15637
 24 O     0.00000   -0.00313    0.77781
 25 Mo    0.00000   -0.00223   -3.11807
 26 Mo    0.00000   -0.00186    2.35808
 27 O     2.47330   -0.00061   -0.41104
 28 O    -2.47330   -0.00061   -0.41104
 29 O    -0.00000    0.00638    2.30078
 30 O     0.00000   -0.01761   -3.01749
 31 Mo   -0.00000    0.26004   -0.09148
 32 Mo    0.00000   -0.01488    0.01249
 33 O     2.61338   -0.03139   -0.25422
 34 O    -2.61338   -0.03139   -0.25422
 35 O    -0.00000    0.03182    2.21785
 36 O     0.00000   -0.04270    0.05027
 37 Mo   -0.00000    0.11785   -0.09300
 38 Mo    0.00000    0.00464   -0.02610
 39 O    -0.00463   -0.00828    0.03924
 40 O     0.00463   -0.00828    0.03924
 41 O     0.00000   -0.01999    0.17984
 42 O     0.00000   -0.02043   -0.02357
 43 Mo   -0.00000    0.01852    0.12482
 44 Mo    0.00000   -0.09423    5.86577
 45 O    -0.29443   -0.02583    0.19394
 46 O     0.29443   -0.02583    0.19394
 47 O    -0.00000    0.02769   -0.12125
 48 O     0.00000   -0.00209    0.77074
 49 Mo   -0.00000    0.01735   -3.10205
 50 Mo   -0.00000    0.00438    2.34000
 51 O     2.46806    0.00018   -0.41255
 52 O    -2.46806    0.00018   -0.41255
 53 O    -0.00000    0.01823    2.31229
 54 O    -0.00000    0.00664   -3.01303
 55 Mo    0.00000   -0.03085    0.13108
 56 Mo    0.00000   -0.01683   -0.04833
 57 O     2.60229    0.02486   -0.26506
 58 O    -2.60229    0.02486   -0.26506
 59 O     0.00000   -0.07430    2.43081
 60 O     0.00000   -0.00882    0.02505
 61 Mo   -0.00000    0.05518   -0.04056
 62 Mo    0.00000   -0.00022   -0.02312
 63 O     0.00279    0.00112    0.00908
 64 O    -0.00279    0.00112    0.00908
 65 O    -0.00000    0.06612   -0.08000
 66 O     0.00000   -0.00002    0.02172
 67 Mo    0.00000   -0.09961    0.16518
 68 Mo   -0.00000    0.03395    0.22713
 69 O    -0.13940   -0.16254    0.09539
 70 O     0.13940   -0.16254    0.09539
 71 O     0.00000   -0.00207   -0.09603
 72 N     0.00000  -66.30261  -88.62311
 73 N    -0.00000   65.77856   90.53861
 74 O    -0.00000    0.50094   -8.32656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.708257   27.045335    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.241042   27.781728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.124698   24.941795    ( 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  20:30:10  -1.25   +inf  -642.988288    37     1      
iter:   2  20:32:26  -0.66  -1.58  -838.644532    38     1      
iter:   3  20:34:41  -1.36  -0.91  -642.887787    37     1      
iter:   4  20:36:55  -1.40  -1.61  -635.421702    35     1      
iter:   5  20:39:10  -1.90  -1.84  -632.541474    34     1      
iter:   6  20:41:26  -2.18  -2.14  -631.924100    4      1      
iter:   7  20:43:40  -2.01  -2.45  -631.769610    3      1      
iter:   8  20:45:53  -2.40  -2.44  -631.624924    4      1      
iter:   9  20:48:07  -2.48  -2.56  -631.486379    3      1      
iter:  10  20:50:22  -2.62  -2.79  -631.408772    4      1      
iter:  11  20:52:36  -2.50  -2.83  -631.574422    4      1      
iter:  12  20:54:50  -2.52  -2.31  -631.288286    4      1      
iter:  13  20:57:00  -2.68  -2.96  -631.261125    4      1      
iter:  14  20:59:14  -2.95  -3.01  -631.259685    4      1      
iter:  15  21:01:28  -3.02  -2.86  -631.238843    3      1      
iter:  16  21:03:43  -3.26  -3.24  -631.237959    3      1      
iter:  17  21:05:57  -3.50  -3.40  -631.240275    3      1      
iter:  18  21:08:11  -3.82  -3.29  -631.235632    3      1      
iter:  19  21:10:26  -3.98  -3.16  -631.235322    3      1      
iter:  20  21:12:41  -4.16  -3.33  -631.237644    3      1      
iter:  21  21:14:53  -4.33  -3.40  -631.233545    3      1      
iter:  22  21:17:09  -4.21  -3.49  -631.231607    3      1      
iter:  23  21:19:24  -4.40  -3.64  -631.231696    3      1      
iter:  24  21:21:39  -4.52  -3.92  -631.231335    3      1      
iter:  25  21:23:55  -4.68  -3.94  -631.232071    3      1      
iter:  26  21:26:09  -4.84  -4.18  -631.232207    3      1      
iter:  27  21:28:24  -5.20  -4.18  -631.231694    2      1      
iter:  28  21:30:39  -5.34  -4.21  -631.231827    3      1      
iter:  29  21:32:55  -5.53  -4.52  -631.231873    2      1      
iter:  30  21:35:09  -5.77  -4.66  -631.231835    2      1      
iter:  31  21:37:20  -6.00  -4.68  -631.232041    2      1      
iter:  32  21:39:35  -6.31  -4.62  -631.231905    2      1      
iter:  33  21:41:49  -6.55  -4.88  -631.231802    2      1      
iter:  34  21:44:04  -6.78  -4.60  -631.232021    2      1      
iter:  35  21:46:19  -7.05  -4.67  -631.231934    2      1      
iter:  36  21:48:28  -7.10  -5.18  -631.231893    2      1      
iter:  37  21:50:33  -7.42  -5.18  -631.231936    2      1      

Converged after 37 iterations.

Dipole moment: (-59.242097, -42.739269, -0.689875) |e|*Ang

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

Kinetic:       +248.568839
Potential:     -449.643775
External:        +0.000000
XC:            -442.614496
Entropy (-ST):   -1.252002
Local:          +13.083496
--------------------------
Free energy:   -631.857937
Extrapolated:  -631.231936

Fermi level: -5.52082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39137    0.04780
  0   319     -5.34312    0.03215
  0   320     -5.32354    0.02713
  0   321     -5.31906    0.02608

  1   318     -5.63739    0.33883
  1   319     -5.61672    0.32130
  1   320     -5.59775    0.30372
  1   321     -5.53722    0.24041



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.78547
  1 Mo    0.00000   -0.02323   -3.08400
  2 Mo    0.00000   -0.00335    2.34833
  3 O     2.46926    0.00096   -0.40982
  4 O    -2.46926    0.00096   -0.40982
  5 O     0.00000   -0.01747    2.31918
  6 O     0.00000    0.00148   -3.03892
  7 Mo    0.00000   -0.18131   -0.17202
  8 Mo   -0.00000    0.05613   -0.16756
  9 O     2.62368    0.01824   -0.23556
 10 O    -2.62368    0.01824   -0.23556
 11 O     0.00000   -0.03368    2.20419
 12 O    -0.00000    0.02100    0.01490
 13 Mo    0.00000   -0.16075   -0.02575
 14 Mo    0.00000    0.00469   -0.01865
 15 O    -0.01807    0.01451    0.03642
 16 O     0.01807    0.01451    0.03642
 17 O     0.00000   -0.09849    0.62545
 18 O     0.00000   -0.01291   -0.04497
 19 Mo   -0.00000    0.01668    0.13738
 20 Mo   -0.00000    0.13683   -1.39078
 21 O    -0.12677    0.16098    0.20119
 22 O     0.12677    0.16098    0.20119
 23 O     0.00000   -0.00095   -0.15774
 24 O     0.00000   -0.00313    0.77795
 25 Mo    0.00000   -0.00226   -3.11876
 26 Mo    0.00000   -0.00185    2.35835
 27 O     2.47338   -0.00062   -0.41089
 28 O    -2.47338   -0.00062   -0.41089
 29 O    -0.00000    0.00637    2.30114
 30 O     0.00000   -0.01762   -3.01841
 31 Mo   -0.00000    0.26011   -0.09137
 32 Mo    0.00000   -0.01487    0.01260
 33 O     2.61384   -0.03138   -0.25412
 34 O    -2.61384   -0.03138   -0.25412
 35 O    -0.00000    0.03183    2.21860
 36 O     0.00000   -0.04272    0.05014
 37 Mo   -0.00000    0.11761   -0.09319
 38 Mo    0.00000    0.00459   -0.02630
 39 O    -0.00439   -0.00820    0.03938
 40 O     0.00439   -0.00820    0.03938
 41 O     0.00000   -0.01937    0.18044
 42 O     0.00000   -0.02005   -0.02409
 43 Mo   -0.00000    0.01765    0.12678
 44 Mo    0.00000   -0.09532    5.82776
 45 O    -0.29486   -0.02553    0.19408
 46 O     0.29486   -0.02553    0.19408
 47 O    -0.00000    0.02846   -0.12350
 48 O     0.00000   -0.00210    0.77087
 49 Mo   -0.00000    0.01738   -3.10273
 50 Mo   -0.00000    0.00438    2.34026
 51 O     2.46815    0.00017   -0.41237
 52 O    -2.46815    0.00017   -0.41237
 53 O    -0.00000    0.01821    2.31267
 54 O    -0.00000    0.00665   -3.01394
 55 Mo    0.00000   -0.03086    0.13123
 56 Mo    0.00000   -0.01684   -0.04825
 57 O     2.60275    0.02485   -0.26494
 58 O    -2.60275    0.02485   -0.26494
 59 O     0.00000   -0.07433    2.43148
 60 O     0.00000   -0.00882    0.02498
 61 Mo   -0.00000    0.05519   -0.04072
 62 Mo    0.00000   -0.00016   -0.02335
 63 O     0.00297    0.00107    0.00922
 64 O    -0.00297    0.00107    0.00922
 65 O    -0.00000    0.06610   -0.07949
 66 O     0.00000   -0.00055    0.02175
 67 Mo    0.00000   -0.09827    0.17046
 68 Mo   -0.00000    0.03568    0.22692
 69 O    -0.14016   -0.16291    0.09494
 70 O     0.14016   -0.16291    0.09494
 71 O     0.00000   -0.00378   -0.09926
 72 N     0.00000  -34.65069  -44.69507
 73 N    -0.00000   34.07866   46.72601
 74 O    -0.00000    0.54598   -8.37183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.727718   27.036614    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.220522   27.762971    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.127041   24.936380    ( 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  21:55:44  -1.94   +inf  -630.512338    35     1      
iter:   2  21:57:57  -1.67  -2.10  -648.809600    30     1      
iter:   3  22:00:13  -2.08  -1.47  -629.507115    3      1      
iter:   4  22:02:26  -2.83  -2.41  -629.421224    3      1      
iter:   5  22:04:37  -3.03  -2.46  -629.243480    4      1      
iter:   6  22:06:50  -3.26  -3.00  -629.222906    4      1      
iter:   7  22:09:03  -3.38  -3.02  -629.203151    3      1      
iter:   8  22:11:18  -3.65  -3.18  -629.195282    3      1      
iter:   9  22:13:32  -3.54  -3.17  -629.174166    4      1      
iter:  10  22:15:41  -3.52  -3.43  -629.171797    3      1      
iter:  11  22:17:57  -3.84  -3.51  -629.170155    3      1      
iter:  12  22:20:12  -3.95  -3.48  -629.169356    3      1      
iter:  13  22:22:26  -4.42  -3.36  -629.169167    3      1      
iter:  14  22:24:40  -4.68  -3.75  -629.168956    3      1      
iter:  15  22:26:56  -4.84  -3.79  -629.171364    3      1      
iter:  16  22:29:11  -4.94  -3.56  -629.169547    3      1      
iter:  17  22:31:25  -4.96  -3.81  -629.169079    3      1      
iter:  18  22:33:40  -5.33  -4.06  -629.169387    3      1      
iter:  19  22:35:55  -5.41  -3.96  -629.168416    3      1      
iter:  20  22:38:09  -5.75  -4.13  -629.168614    3      1      
iter:  21  22:40:23  -5.84  -4.43  -629.168492    3      1      
iter:  22  22:42:38  -6.19  -4.51  -629.168690    2      1      
iter:  23  22:44:51  -6.35  -4.54  -629.168692    2      1      
iter:  24  22:47:03  -6.42  -4.52  -629.168412    2      1      
iter:  25  22:49:18  -6.66  -4.34  -629.168615    2      1      
iter:  26  22:51:34  -7.03  -4.75  -629.168443    2      1      
iter:  27  22:53:48  -7.32  -4.76  -629.168463    2      1      
iter:  28  22:56:03  -7.47  -4.78  -629.168454    2      1      

Converged after 28 iterations.

Dipole moment: (-59.242057, -42.739662, -0.668679) |e|*Ang

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

Kinetic:       +261.524033
Potential:     -458.750292
External:        +0.000000
XC:            -444.414062
Entropy (-ST):   -1.251980
Local:          +13.097858
--------------------------
Free energy:   -629.794444
Extrapolated:  -629.168454

Fermi level: -5.50007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.37102    0.04795
  0   319     -5.32223    0.03211
  0   320     -5.30271    0.02711
  0   321     -5.29811    0.02604

  1   318     -5.61653    0.33874
  1   319     -5.59608    0.32140
  1   320     -5.57676    0.30349
  1   321     -5.51682    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00671    0.78338
  1 Mo    0.00000   -0.02322   -3.08158
  2 Mo    0.00000   -0.00336    2.35038
  3 O     2.47026    0.00096   -0.40871
  4 O    -2.47026    0.00096   -0.40871
  5 O     0.00000   -0.01754    2.31974
  6 O     0.00000    0.00150   -3.03807
  7 Mo    0.00000   -0.18125   -0.17203
  8 Mo   -0.00000    0.05610   -0.16764
  9 O     2.62356    0.01829   -0.23569
 10 O    -2.62356    0.01829   -0.23569
 11 O     0.00000   -0.03368    2.20370
 12 O    -0.00000    0.02081    0.01454
 13 Mo    0.00000   -0.16094   -0.02491
 14 Mo    0.00000    0.00447   -0.01861
 15 O    -0.01832    0.01452    0.03640
 16 O     0.01832    0.01452    0.03640
 17 O     0.00000   -0.09800    0.62565
 18 O     0.00000   -0.01341   -0.04421
 19 Mo   -0.00000    0.01792    0.13129
 20 Mo   -0.00000    0.13608   -1.39607
 21 O    -0.12611    0.16109    0.20081
 22 O     0.12611    0.16109    0.20081
 23 O     0.00000   -0.00058   -0.15155
 24 O     0.00000   -0.00312    0.77581
 25 Mo    0.00000   -0.00219   -3.11629
 26 Mo    0.00000   -0.00183    2.36043
 27 O     2.47439   -0.00062   -0.40978
 28 O    -2.47439   -0.00062   -0.40978
 29 O    -0.00000    0.00640    2.30167
 30 O     0.00000   -0.01769   -3.01742
 31 Mo   -0.00000    0.26004   -0.09143
 32 Mo    0.00000   -0.01481    0.01232
 33 O     2.61367   -0.03143   -0.25422
 34 O    -2.61367   -0.03143   -0.25422
 35 O    -0.00000    0.03190    2.21785
 36 O     0.00000   -0.04276    0.04965
 37 Mo   -0.00000    0.11887   -0.09199
 38 Mo    0.00000    0.00491   -0.02564
 39 O    -0.00478   -0.00833    0.03906
 40 O     0.00478   -0.00833    0.03906
 41 O     0.00000   -0.01731    0.16910
 42 O     0.00000   -0.01931   -0.02350
 43 Mo   -0.00000    0.01642    0.12279
 44 Mo    0.00000   -0.09007    5.80929
 45 O    -0.29438   -0.02798    0.19218
 46 O     0.29438   -0.02798    0.19218
 47 O    -0.00000    0.02566   -0.11888
 48 O     0.00000   -0.00208    0.76879
 49 Mo   -0.00000    0.01728   -3.10028
 50 Mo   -0.00000    0.00437    2.34232
 51 O     2.46914    0.00018   -0.41126
 52 O    -2.46914    0.00018   -0.41126
 53 O    -0.00000    0.01825    2.31325
 54 O    -0.00000    0.00670   -3.01305
 55 Mo    0.00000   -0.03083    0.13117
 56 Mo    0.00000   -0.01683   -0.04825
 57 O     2.60259    0.02485   -0.26506
 58 O    -2.60259    0.02485   -0.26506
 59 O     0.00000   -0.07438    2.43079
 60 O     0.00000   -0.00828    0.02432
 61 Mo   -0.00000    0.05276   -0.03918
 62 Mo    0.00000   -0.00023   -0.02229
 63 O     0.00272    0.00124    0.00891
 64 O    -0.00272    0.00124    0.00891
 65 O    -0.00000    0.06645   -0.07951
 66 O     0.00000   -0.00115    0.02201
 67 Mo    0.00000   -0.09645    0.16093
 68 Mo   -0.00000    0.03408    0.22190
 69 O    -0.13604   -0.15962    0.09106
 70 O     0.13604   -0.15962    0.09106
 71 O     0.00000   -0.00237   -0.09371
 72 N     0.00000  -43.37575  -60.42231
 73 N    -0.00000   42.77705   62.57157
 74 O    -0.00000    0.57892   -8.43313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.725497   26.996676    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.220983   27.780397    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.129962   24.921475    ( 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  23:47:47  -1.61   +inf  -636.111488    37     1      
iter:   2  23:50:02  -1.20  -1.83  -698.997649    38     1      
iter:   3  23:52:16  -1.79  -1.18  -635.862372    36     1      
iter:   4  23:54:31  -1.99  -1.93  -632.867971    36     1      
iter:   5  23:56:46  -2.52  -2.33  -632.649444    3      1      
iter:   6  23:59:00  -2.80  -2.46  -632.551803    3      1      
iter:   7  00:01:10  -2.80  -2.59  -632.422658    4      1      
iter:   8  00:03:25  -2.91  -2.88  -632.362969    4      1      
iter:   9  00:05:39  -3.13  -2.83  -632.334768    3      1      
iter:  10  00:07:54  -3.26  -3.10  -632.305196    4      1      
iter:  11  00:10:08  -2.90  -2.94  -632.271269    4      1      
iter:  12  00:12:23  -2.98  -3.21  -632.262583    3      1      
iter:  13  00:14:38  -3.30  -2.96  -632.256651    3      1      
iter:  14  00:16:52  -3.61  -3.33  -632.255523    3      1      
iter:  15  00:19:06  -3.90  -3.48  -632.255071    3      1      
iter:  16  00:21:21  -3.98  -3.28  -632.254900    3      1      
iter:  17  00:23:32  -4.26  -3.54  -632.253488    3      1      
iter:  18  00:25:47  -4.36  -3.64  -632.252745    3      1      
iter:  19  00:28:01  -4.36  -3.64  -632.251524    3      1      
iter:  20  00:30:17  -4.43  -3.78  -632.251796    3      1      
iter:  21  00:32:31  -4.60  -3.88  -632.251333    3      1      
iter:  22  00:34:45  -4.72  -4.10  -632.252622    3      1      
iter:  23  00:37:00  -5.21  -3.85  -632.251186    2      1      
iter:  24  00:39:16  -5.34  -3.99  -632.251413    3      1      
iter:  25  00:41:31  -5.44  -4.31  -632.251536    2      1      
iter:  26  00:43:46  -5.58  -4.37  -632.251536    2      1      
iter:  27  00:46:01  -6.18  -4.42  -632.251458    2      1      
iter:  28  00:48:05  -6.18  -4.35  -632.251836    3      1      
iter:  29  00:50:10  -6.35  -4.37  -632.251280    2      1      
iter:  30  00:52:14  -6.60  -4.31  -632.251481    3      1      
iter:  31  00:54:19  -6.60  -4.69  -632.251553    2      1      
iter:  32  00:56:24  -6.80  -5.09  -632.251573    2      1      
iter:  33  00:58:29  -6.94  -5.21  -632.251587    2      1      
iter:  34  01:00:34  -7.29  -5.10  -632.251536    2      1      
iter:  35  01:02:39  -7.54  -5.23  -632.251607    2      1      

Converged after 35 iterations.

Dipole moment: (-59.241894, -42.738304, -0.666673) |e|*Ang

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

Kinetic:       +243.151953
Potential:     -445.908336
External:        +0.000000
XC:            -441.945187
Entropy (-ST):   -1.251221
Local:          +13.075573
--------------------------
Free energy:   -632.877217
Extrapolated:  -632.251607

Fermi level: -5.49883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.36928    0.04776
  0   319     -5.32050    0.03198
  0   320     -5.30143    0.02710
  0   321     -5.29753    0.02619

  1   318     -5.61548    0.33889
  1   319     -5.59468    0.32125
  1   320     -5.57588    0.30384
  1   321     -5.51514    0.24030



Forces in eV/Ang:
  0 O    -0.00000    0.00671    0.78467
  1 Mo    0.00000   -0.02323   -3.08362
  2 Mo    0.00000   -0.00335    2.34777
  3 O     2.46909    0.00096   -0.41003
  4 O    -2.46909    0.00096   -0.41003
  5 O     0.00000   -0.01751    2.31883
  6 O     0.00000    0.00147   -3.03878
  7 Mo    0.00000   -0.18131   -0.17236
  8 Mo   -0.00000    0.05596   -0.16729
  9 O     2.62360    0.01831   -0.23574
 10 O    -2.62360    0.01831   -0.23574
 11 O     0.00000   -0.03361    2.20430
 12 O    -0.00000    0.02037    0.01407
 13 Mo    0.00000   -0.16090   -0.02577
 14 Mo    0.00000    0.00429   -0.01942
 15 O    -0.01787    0.01475    0.03634
 16 O     0.01787    0.01475    0.03634
 17 O     0.00000   -0.09668    0.62442
 18 O     0.00000   -0.01314   -0.04480
 19 Mo   -0.00000    0.01620    0.12907
 20 Mo   -0.00000    0.13097   -1.40054
 21 O    -0.12532    0.16089    0.20386
 22 O     0.12532    0.16089    0.20386
 23 O     0.00000    0.00103   -0.14874
 24 O     0.00000   -0.00311    0.77705
 25 Mo    0.00000   -0.00212   -3.11832
 26 Mo    0.00000   -0.00186    2.35780
 27 O     2.47321   -0.00062   -0.41111
 28 O    -2.47321   -0.00062   -0.41111
 29 O    -0.00000    0.00639    2.30074
 30 O     0.00000   -0.01758   -3.01821
 31 Mo   -0.00000    0.26006   -0.09179
 32 Mo    0.00000   -0.01473    0.01277
 33 O     2.61372   -0.03146   -0.25428
 34 O    -2.61372   -0.03146   -0.25428
 35 O    -0.00000    0.03191    2.21852
 36 O     0.00000   -0.04262    0.04922
 37 Mo   -0.00000    0.12090   -0.09252
 38 Mo    0.00000    0.00484   -0.02712
 39 O    -0.00476   -0.00828    0.03900
 40 O     0.00476   -0.00828    0.03900
 41 O     0.00000   -0.01498    0.15771
 42 O     0.00000   -0.02000   -0.02163
 43 Mo   -0.00000    0.01673    0.12217
 44 Mo    0.00000   -0.08296    5.71511
 45 O    -0.29212   -0.03344    0.18933
 46 O     0.29212   -0.03344    0.18933
 47 O    -0.00000    0.02211   -0.11359
 48 O     0.00000   -0.00208    0.77009
 49 Mo   -0.00000    0.01720   -3.10231
 50 Mo   -0.00000    0.00437    2.33974
 51 O     2.46796    0.00019   -0.41260
 52 O    -2.46796    0.00019   -0.41260
 53 O    -0.00000    0.01824    2.31231
 54 O    -0.00000    0.00661   -3.01383
 55 Mo    0.00000   -0.03078    0.13088
 56 Mo    0.00000   -0.01671   -0.04768
 57 O     2.60266    0.02484   -0.26512
 58 O    -2.60266    0.02484   -0.26512
 59 O     0.00000   -0.07442    2.43119
 60 O     0.00000   -0.00753    0.02373
 61 Mo   -0.00000    0.04937   -0.03957
 62 Mo    0.00000   -0.00019   -0.02338
 63 O     0.00296    0.00106    0.00872
 64 O    -0.00296    0.00106    0.00872
 65 O    -0.00000    0.06606   -0.08024
 66 O     0.00000   -0.00080    0.02253
 67 Mo    0.00000   -0.09090    0.15726
 68 Mo   -0.00000    0.03468    0.22050
 69 O    -0.13066   -0.15383    0.08609
 70 O     0.13066   -0.15383    0.08609
 71 O     0.00000   -0.00371   -0.09135
 72 N     0.00000  -26.97552  -38.94457
 73 N    -0.00000   26.39736   41.20587
 74 O    -0.00000    0.64031   -8.39454

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.735864   26.958043    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.207745   27.793843    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.134561   24.893799    ( 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  01:26:40  -1.71   +inf  -634.427092    36     1      
iter:   2  01:28:54  -1.93  -2.25  -640.710126    37     1      
iter:   3  01:31:07  -2.34  -1.68  -634.356007    3      1      
iter:   4  01:33:20  -2.72  -2.21  -633.869163    4      1      
iter:   5  01:35:32  -3.11  -2.87  -633.843809    3      1      
iter:   6  01:37:46  -3.24  -3.05  -633.810816    4      1      
iter:   7  01:39:59  -3.13  -3.16  -633.771851    4      1      
iter:   8  01:42:14  -2.93  -3.11  -633.913762    3      1      
iter:   9  01:44:24  -3.13  -2.52  -633.750702    4      1      
iter:  10  01:46:38  -3.41  -3.20  -633.745936    3      1      
iter:  11  01:48:53  -3.75  -3.29  -633.747957    3      1      
iter:  12  01:51:08  -3.92  -3.36  -633.744929    3      1      
iter:  13  01:53:23  -4.06  -3.65  -633.743893    3      1      
iter:  14  01:55:38  -4.06  -3.74  -633.747724    3      1      
iter:  15  01:57:52  -4.44  -3.35  -633.742516    3      1      
iter:  16  02:00:02  -4.42  -3.49  -633.742200    3      1      
iter:  17  02:02:18  -4.47  -3.91  -633.742335    3      1      
iter:  18  02:04:33  -4.67  -4.18  -633.742047    3      1      
iter:  19  02:06:48  -4.82  -4.13  -633.742047    3      1      
iter:  20  02:09:03  -5.16  -4.28  -633.742317    3      1      
iter:  21  02:11:13  -5.29  -4.32  -633.741827    2      1      
iter:  22  02:13:27  -5.68  -4.23  -633.742157    2      1      
iter:  23  02:15:42  -5.96  -4.51  -633.742113    2      1      
iter:  24  02:17:57  -6.28  -4.66  -633.742097    3      1      
iter:  25  02:20:11  -6.53  -4.71  -633.742095    2      1      
iter:  26  02:22:26  -6.68  -4.69  -633.742003    2      1      
iter:  27  02:24:35  -7.02  -4.65  -633.742383    2      1      
iter:  28  02:26:50  -7.00  -4.44  -633.742064    2      1      
iter:  29  02:29:04  -7.35  -4.76  -633.742119    2      1      
iter:  30  02:31:19  -7.25  -5.10  -633.742132    2      1      
iter:  31  02:33:34  -7.13  -5.10  -633.742167    2      1      
iter:  32  02:35:44  -7.17  -4.94  -633.742164    2      1      
iter:  33  02:37:59  -7.54  -5.06  -633.742043    2      1      

Converged after 33 iterations.

Dipole moment: (-59.241642, -42.736327, -0.643323) |e|*Ang

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

Kinetic:       +233.773266
Potential:     -439.269785
External:        +0.000000
XC:            -440.680517
Entropy (-ST):   -1.250508
Local:          +13.060247
--------------------------
Free energy:   -634.367297
Extrapolated:  -633.742043

Fermi level: -5.47592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34679    0.04792
  0   319     -5.29680    0.03176
  0   320     -5.27805    0.02699
  0   321     -5.27541    0.02637

  1   318     -5.59242    0.33877
  1   319     -5.57186    0.32133
  1   320     -5.55269    0.30357
  1   321     -5.49262    0.24074



Forces in eV/Ang:
  0 O    -0.00000    0.00671    0.78381
  1 Mo    0.00000   -0.02324   -3.08118
  2 Mo    0.00000   -0.00334    2.34961
  3 O     2.47044    0.00098   -0.40930
  4 O    -2.47044    0.00098   -0.40930
  5 O     0.00000   -0.01752    2.31944
  6 O     0.00000    0.00148   -3.03710
  7 Mo    0.00000   -0.18126   -0.17159
  8 Mo   -0.00000    0.05580   -0.16576
  9 O     2.62328    0.01836   -0.23540
 10 O    -2.62328    0.01836   -0.23540
 11 O     0.00000   -0.03354    2.20400
 12 O    -0.00000    0.01955    0.01325
 13 Mo    0.00000   -0.16076   -0.02600
 14 Mo    0.00000    0.00358   -0.02016
 15 O    -0.01800    0.01495    0.03616
 16 O     0.01800    0.01495    0.03616
 17 O     0.00000   -0.09526    0.62380
 18 O     0.00000   -0.01337   -0.04477
 19 Mo   -0.00000    0.01702    0.11820
 20 Mo   -0.00000    0.12445   -1.41526
 21 O    -0.12366    0.16054    0.20603
 22 O     0.12366    0.16054    0.20603
 23 O     0.00000    0.00384   -0.14005
 24 O     0.00000   -0.00310    0.77610
 25 Mo    0.00000   -0.00198   -3.11587
 26 Mo    0.00000   -0.00186    2.35965
 27 O     2.47452   -0.00062   -0.41038
 28 O    -2.47452   -0.00062   -0.41038
 29 O    -0.00000    0.00638    2.30129
 30 O     0.00000   -0.01763   -3.01637
 31 Mo   -0.00000    0.25995   -0.09109
 32 Mo    0.00000   -0.01460    0.01431
 33 O     2.61343   -0.03158   -0.25393
 34 O    -2.61343   -0.03158   -0.25393
 35 O    -0.00000    0.03198    2.21808
 36 O     0.00000   -0.04252    0.04790
 37 Mo   -0.00000    0.12512   -0.09171
 38 Mo    0.00000    0.00505   -0.02755
 39 O    -0.00554   -0.00839    0.03819
 40 O     0.00554   -0.00839    0.03819
 41 O     0.00000   -0.01316    0.13836
 42 O     0.00000   -0.01992   -0.01919
 43 Mo   -0.00000    0.01376    0.11704
 44 Mo    0.00000   -0.06725    5.52757
 45 O    -0.28665   -0.04495    0.18076
 46 O     0.28665   -0.04495    0.18076
 47 O    -0.00000    0.01529   -0.10386
 48 O     0.00000   -0.00205    0.76921
 49 Mo   -0.00000    0.01703   -3.09986
 50 Mo   -0.00000    0.00432    2.34160
 51 O     2.46925    0.00019   -0.41189
 52 O    -2.46925    0.00019   -0.41189
 53 O    -0.00000    0.01825    2.31296
 54 O    -0.00000    0.00661   -3.01214
 55 Mo    0.00000   -0.03067    0.13157
 56 Mo    0.00000   -0.01655   -0.04616
 57 O     2.60238    0.02485   -0.26479
 58 O    -2.60238    0.02485   -0.26479
 59 O     0.00000   -0.07453    2.43052
 60 O     0.00000   -0.00645    0.02275
 61 Mo   -0.00000    0.04385   -0.03863
 62 Mo    0.00000    0.00016   -0.02334
 63 O     0.00251    0.00111    0.00778
 64 O    -0.00251    0.00111    0.00778
 65 O    -0.00000    0.06558   -0.08039
 66 O     0.00000   -0.00128    0.02359
 67 Mo    0.00000   -0.08084    0.14153
 68 Mo   -0.00000    0.03559    0.20823
 69 O    -0.11965   -0.14153    0.07423
 70 O     0.11965   -0.14153    0.07423
 71 O     0.00000   -0.00478   -0.08450
 72 N     0.00000  -18.30446  -28.31803
 73 N    -0.00000   17.63356   30.60321
 74 O    -0.00000    0.61828   -8.26630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.750672   26.920885    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.189516   27.805399    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.139452   24.869154    ( 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  02:48:08  -1.74   +inf  -635.235288    35     1      
iter:   2  02:50:23  -1.94  -2.29  -642.422765    33     1      
iter:   3  02:52:37  -2.36  -1.65  -635.067568    4      1      
iter:   4  02:54:51  -2.70  -2.31  -634.765955    4      1      
iter:   5  02:57:03  -3.10  -2.93  -634.748651    3      1      
iter:   6  02:59:15  -3.23  -3.11  -634.722133    4      1      
iter:   7  02:01:26  -3.16  -3.23  -634.692892    4      1      
iter:   8  02:03:41  -3.03  -3.16  -634.814122    3      1      
iter:   9  02:05:56  -3.26  -2.57  -634.676826    4      1      
iter:  10  02:08:10  -3.66  -3.26  -634.677283    3      1      
iter:  11  02:10:23  -3.82  -3.31  -634.674704    2      1      
iter:  12  02:12:37  -4.04  -3.49  -634.674819    3      1      
iter:  13  02:14:52  -4.23  -3.71  -634.674251    3      1      
iter:  14  02:17:06  -4.20  -3.77  -634.673890    3      1      
iter:  15  02:19:21  -4.28  -3.80  -634.672088    3      1      
iter:  16  02:21:37  -4.51  -3.51  -634.673333    2      1      
iter:  17  02:23:46  -4.75  -3.88  -634.672899    3      1      
iter:  18  02:26:01  -4.90  -4.13  -634.672809    2      1      
iter:  19  02:28:17  -5.11  -4.23  -634.672568    3      1      
iter:  20  02:30:32  -5.14  -4.30  -634.672654    2      1      
iter:  21  02:32:46  -5.30  -4.48  -634.672419    2      1      
iter:  22  02:34:57  -6.04  -4.32  -634.672896    2      1      
iter:  23  02:37:14  -6.38  -4.37  -634.672777    2      1      
iter:  24  02:39:31  -6.54  -4.59  -634.672735    2      1      
iter:  25  02:41:41  -6.46  -4.61  -634.672623    2      1      
iter:  26  02:43:49  -6.91  -4.58  -634.672670    2      1      
iter:  27  02:45:57  -6.98  -5.11  -634.672607    2      1      
iter:  28  02:48:04  -7.47  -4.93  -634.672738    2      1      

Converged after 28 iterations.

Dipole moment: (-59.241412, -42.734439, -0.619158) |e|*Ang

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

Kinetic:       +227.085252
Potential:     -434.433980
External:        +0.000000
XC:            -439.744630
Entropy (-ST):   -1.249479
Local:          +13.045359
--------------------------
Free energy:   -635.297478
Extrapolated:  -634.672738

Fermi level: -5.45329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.32371    0.04775
  0   319     -5.27346    0.03157
  0   320     -5.25493    0.02687
  0   321     -5.25369    0.02658

  1   318     -5.57007    0.33900
  1   319     -5.54921    0.32131
  1   320     -5.53042    0.30391
  1   321     -5.46959    0.24029



Forces in eV/Ang:
  0 O    -0.00000    0.00673    0.78297
  1 Mo    0.00000   -0.02328   -3.08256
  2 Mo    0.00000   -0.00335    2.34620
  3 O     2.46940    0.00098   -0.41081
  4 O    -2.46940    0.00098   -0.41081
  5 O     0.00000   -0.01756    2.31866
  6 O     0.00000    0.00148   -3.03847
  7 Mo    0.00000   -0.18128   -0.17273
  8 Mo   -0.00000    0.05563   -0.16648
  9 O     2.62358    0.01839   -0.23583
 10 O    -2.62358    0.01839   -0.23583
 11 O     0.00000   -0.03348    2.20439
 12 O    -0.00000    0.01856    0.01269
 13 Mo    0.00000   -0.16066   -0.02577
 14 Mo    0.00000    0.00305   -0.02018
 15 O    -0.01742    0.01529    0.03639
 16 O     0.01742    0.01529    0.03639
 17 O     0.00000   -0.09339    0.62216
 18 O     0.00000   -0.01353   -0.04468
 19 Mo   -0.00000    0.01740    0.11237
 20 Mo   -0.00000    0.11798   -1.42216
 21 O    -0.12229    0.16031    0.21134
 22 O     0.12229    0.16031    0.21134
 23 O    -0.00000    0.00609   -0.13042
 24 O     0.00000   -0.00309    0.77516
 25 Mo    0.00000   -0.00186   -3.11726
 26 Mo    0.00000   -0.00189    2.35625
 27 O     2.47349   -0.00063   -0.41190
 28 O    -2.47349   -0.00063   -0.41190
 29 O    -0.00000    0.00640    2.30046
 30 O     0.00000   -0.01750   -3.01775
 31 Mo   -0.00000    0.25987   -0.09233
 32 Mo    0.00000   -0.01447    0.01376
 33 O     2.61376   -0.03165   -0.25441
 34 O    -2.61376   -0.03165   -0.25441
 35 O    -0.00000    0.03211    2.21840
 36 O     0.00000   -0.04239    0.04700
 37 Mo   -0.00000    0.12931   -0.09011
 38 Mo    0.00000    0.00534   -0.02774
 39 O    -0.00561   -0.00850    0.03825
 40 O     0.00561   -0.00850    0.03825
 41 O     0.00000   -0.01085    0.11744
 42 O     0.00000   -0.01950   -0.01709
 43 Mo   -0.00000    0.01158    0.11550
 44 Mo    0.00000   -0.05298    5.31605
 45 O    -0.28091   -0.05610    0.17640
 46 O     0.28091   -0.05610    0.17640
 47 O    -0.00000    0.00875   -0.09250
 48 O     0.00000   -0.00204    0.76839
 49 Mo   -0.00000    0.01690   -3.10121
 50 Mo   -0.00000    0.00433    2.33822
 51 O     2.46820    0.00021   -0.41342
 52 O    -2.46820    0.00021   -0.41342
 53 O    -0.00000    0.01827    2.31222
 54 O    -0.00000    0.00646   -3.01354
 55 Mo    0.00000   -0.03053    0.13045
 56 Mo    0.00000   -0.01636   -0.04669
 57 O     2.60269    0.02484   -0.26527
 58 O    -2.60269    0.02484   -0.26527
 59 O     0.00000   -0.07463    2.43060
 60 O     0.00000   -0.00511    0.02199
 61 Mo   -0.00000    0.03810   -0.03683
 62 Mo    0.00000    0.00007   -0.02317
 63 O     0.00277    0.00102    0.00772
 64 O    -0.00277    0.00102    0.00772
 65 O    -0.00000    0.06492   -0.08165
 66 O     0.00000   -0.00171    0.02408
 67 Mo    0.00000   -0.07167    0.13071
 68 Mo   -0.00000    0.03602    0.20341
 69 O    -0.10857   -0.12925    0.06604
 70 O     0.10857   -0.12925    0.06604
 71 O     0.00000   -0.00542   -0.07623
 72 N     0.00000  -12.51113  -20.50932
 73 N    -0.00000   11.81878   22.98814
 74 O    -0.00000    0.66590   -8.19510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.769420   26.885551    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.165716   27.823938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.145651   24.830788    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:49  -1.62   +inf  -635.890954    36     1      
iter:   2  03:16:58  -2.12  -2.42  -637.087300    37     1      
iter:   3  03:19:11  -2.44  -2.01  -636.023751    4      1      
iter:   4  03:21:27  -2.77  -2.31  -635.638153    3      1      
iter:   5  03:23:40  -3.01  -3.01  -635.616514    3      1      
iter:   6  03:25:53  -2.90  -3.12  -635.562290    4      1      
iter:   7  03:28:08  -2.89  -3.19  -635.542525    4      1      
iter:   8  03:30:24  -3.13  -3.16  -635.536746    3      1      
iter:   9  03:32:39  -3.44  -3.28  -635.532432    3      1      
iter:  10  03:34:56  -3.63  -3.13  -635.528823    3      1      
iter:  11  03:37:12  -3.94  -3.52  -635.529794    3      1      
iter:  12  03:39:28  -4.10  -3.48  -635.527310    3      1      
iter:  13  03:41:42  -4.14  -3.69  -635.527163    3      1      
iter:  14  03:43:57  -4.13  -3.70  -635.525939    3      1      
iter:  15  03:46:12  -4.47  -3.76  -635.529028    3      1      
iter:  16  03:48:28  -4.62  -3.54  -635.526116    3      1      
iter:  17  03:50:44  -4.77  -3.99  -635.525930    3      1      
iter:  18  03:53:00  -5.03  -4.14  -635.526135    3      1      
iter:  19  03:55:16  -5.03  -4.10  -635.525866    2      1      
iter:  20  03:57:31  -5.08  -4.29  -635.526112    3      1      
iter:  21  03:59:41  -5.35  -4.33  -635.525669    2      1      
iter:  22  04:01:52  -5.65  -4.24  -635.526128    2      1      
iter:  23  04:04:09  -6.10  -4.39  -635.526077    2      1      
iter:  24  04:06:25  -6.28  -4.63  -635.526064    2      1      
iter:  25  04:08:44  -6.38  -4.48  -635.526011    2      1      
iter:  26  04:11:01  -6.85  -4.60  -635.526069    2      1      
iter:  27  04:13:17  -6.76  -4.79  -635.525768    2      1      
iter:  28  04:15:29  -7.00  -4.48  -635.526034    2      1      
iter:  29  04:17:35  -7.24  -5.01  -635.526016    2      1      
iter:  30  04:19:42  -7.41  -5.22  -635.525985    2      1      

Converged after 30 iterations.

Dipole moment: (-59.241062, -42.731727, -0.580190) |e|*Ang

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

Kinetic:       +221.131092
Potential:     -430.158885
External:        +0.000000
XC:            -438.901181
Entropy (-ST):   -1.248518
Local:          +13.027247
--------------------------
Free energy:   -636.150244
Extrapolated:  -635.525985

Fermi level: -5.41536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28611    0.04787
  0   319     -5.23461    0.03132
  0   320     -5.21693    0.02686
  0   321     -5.21583    0.02660

  1   318     -5.53209    0.33896
  1   319     -5.51145    0.32146
  1   320     -5.49231    0.30373
  1   321     -5.43197    0.24063



Forces in eV/Ang:
  0 O    -0.00000    0.00674    0.78159
  1 Mo    0.00000   -0.02332   -3.08026
  2 Mo    0.00000   -0.00336    2.34829
  3 O     2.47048    0.00100   -0.41015
  4 O    -2.47048    0.00100   -0.41015
  5 O     0.00000   -0.01758    2.31855
  6 O     0.00000    0.00146   -3.03750
  7 Mo    0.00000   -0.18125   -0.17238
  8 Mo   -0.00000    0.05543   -0.16492
  9 O     2.62346    0.01844   -0.23562
 10 O    -2.62346    0.01844   -0.23562
 11 O     0.00000   -0.03335    2.20448
 12 O    -0.00000    0.01735    0.01165
 13 Mo    0.00000   -0.16043   -0.02556
 14 Mo    0.00000    0.00209   -0.02014
 15 O    -0.01714    0.01558    0.03682
 16 O     0.01714    0.01558    0.03682
 17 O     0.00000   -0.09184    0.62271
 18 O     0.00000   -0.01409   -0.04414
 19 Mo   -0.00000    0.01788    0.09680
 20 Mo   -0.00000    0.11095   -1.44363
 21 O    -0.11963    0.15972    0.21376
 22 O     0.11963    0.15972    0.21376
 23 O    -0.00000    0.00962   -0.11795
 24 O     0.00000   -0.00308    0.77362
 25 Mo    0.00000   -0.00170   -3.11495
 26 Mo    0.00000   -0.00190    2.35835
 27 O     2.47454   -0.00061   -0.41124
 28 O    -2.47454   -0.00061   -0.41124
 29 O    -0.00000    0.00640    2.30025
 30 O     0.00000   -0.01753   -3.01661
 31 Mo   -0.00000    0.25971   -0.09197
 32 Mo    0.00000   -0.01429    0.01554
 33 O     2.61370   -0.03181   -0.25423
 34 O    -2.61370   -0.03181   -0.25423
 35 O    -0.00000    0.03221    2.21848
 36 O     0.00000   -0.04223    0.04516
 37 Mo   -0.00000    0.13598   -0.08804
 38 Mo    0.00000    0.00567   -0.02696
 39 O    -0.00644   -0.00864    0.03768
 40 O     0.00644   -0.00864    0.03768
 41 O     0.00000   -0.01026    0.08911
 42 O     0.00000   -0.01930   -0.01360
 43 Mo   -0.00000    0.00756    0.10784
 44 Mo    0.00000   -0.02934    4.89054
 45 O    -0.27010   -0.07494    0.16473
 46 O     0.27010   -0.07494    0.16473
 47 O     0.00000   -0.00069   -0.07728
 48 O     0.00000   -0.00201    0.76696
 49 Mo   -0.00000    0.01672   -3.09888
 50 Mo   -0.00000    0.00429    2.34034
 51 O     2.46922    0.00022   -0.41278
 52 O    -2.46922    0.00022   -0.41278
 53 O    -0.00000    0.01827    2.31218
 54 O    -0.00000    0.00644   -3.01256
 55 Mo    0.00000   -0.03035    0.13077
 56 Mo    0.00000   -0.01612   -0.04521
 57 O     2.60261    0.02486   -0.26513
 58 O    -2.60261    0.02486   -0.26513
 59 O     0.00000   -0.07478    2.43020
 60 O     0.00000   -0.00383    0.02106
 61 Mo   -0.00000    0.03066   -0.03473
 62 Mo    0.00000    0.00039   -0.02204
 63 O     0.00244    0.00109    0.00707
 64 O    -0.00244    0.00109    0.00707
 65 O    -0.00000    0.06426   -0.08091
 66 O     0.00000   -0.00226    0.02626
 67 Mo    0.00000   -0.05671    0.10769
 68 Mo   -0.00000    0.03586    0.18449
 69 O    -0.09047   -0.10893    0.04986
 70 O     0.09047   -0.10893    0.04986
 71 O     0.00000   -0.00707   -0.06564
 72 N     0.00000   -7.57771  -12.95491
 73 N    -0.00000    6.88808   15.54326
 74 O    -0.00000    0.64010   -7.69496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.787358   26.849798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.141577   27.833167    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.153670   24.798355    ( 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  04:24:36  -1.72   +inf  -636.308586    37     1      
iter:   2  04:26:52  -2.16  -2.47  -638.317470    37     1      
iter:   3  04:29:07  -2.52  -1.91  -636.272892    4      1      
iter:   4  04:31:21  -2.82  -2.45  -636.094619    3      1      
iter:   5  04:33:30  -3.08  -3.08  -636.078745    3      1      
iter:   6  04:35:43  -3.02  -3.21  -636.043977    4      1      
iter:   7  04:37:58  -3.00  -3.20  -636.027116    4      1      
iter:   8  04:40:14  -3.22  -3.24  -636.087312    3      1      
iter:   9  04:42:30  -3.55  -2.72  -636.025524    3      1      
iter:  10  04:44:46  -3.74  -3.13  -636.018161    3      1      
iter:  11  04:46:59  -3.93  -3.48  -636.018096    3      1      
iter:  12  04:49:13  -4.11  -3.63  -636.017673    3      1      
iter:  13  04:51:27  -4.24  -3.66  -636.016727    3      1      
iter:  14  04:53:42  -4.23  -3.80  -636.019907    3      1      
iter:  15  04:55:57  -4.59  -3.44  -636.015167    3      1      
iter:  16  04:58:12  -4.72  -3.66  -636.015761    3      1      
iter:  17  05:00:27  -4.84  -4.04  -636.015697    2      1      
iter:  18  05:02:41  -5.04  -4.14  -636.015682    3      1      
iter:  19  05:04:55  -5.09  -4.25  -636.015777    3      1      
iter:  20  05:07:09  -5.18  -4.42  -636.015615    2      1      
iter:  21  05:09:23  -5.51  -4.38  -636.015974    2      1      
iter:  22  05:11:32  -5.93  -4.37  -636.015775    2      1      
iter:  23  05:13:47  -6.26  -4.60  -636.015792    2      1      
iter:  24  05:16:02  -6.43  -4.51  -636.015863    2      1      
iter:  25  05:18:17  -6.75  -4.65  -636.015760    2      1      
iter:  26  05:20:31  -6.65  -4.66  -636.015800    2      1      
iter:  27  05:22:46  -6.82  -4.91  -636.015718    2      1      
iter:  28  05:24:57  -7.23  -4.77  -636.015833    2      1      
iter:  29  05:27:03  -7.08  -4.89  -636.015862    2      1      
iter:  30  05:29:09  -7.43  -4.88  -636.015799    2      1      

Converged after 30 iterations.

Dipole moment: (-59.240781, -42.729778, -0.543763) |e|*Ang

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

Kinetic:       +217.197525
Potential:     -427.297209
External:        +0.000000
XC:            -438.302736
Entropy (-ST):   -1.247704
Local:          +13.010473
--------------------------
Free energy:   -636.639651
Extrapolated:  -636.015799

Fermi level: -5.38060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25138    0.04789
  0   319     -5.19919    0.03115
  0   320     -5.18319    0.02710
  0   321     -5.17994    0.02634

  1   318     -5.49738    0.33900
  1   319     -5.47677    0.32154
  1   320     -5.45758    0.30377
  1   321     -5.39723    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00677    0.77995
  1 Mo    0.00000   -0.02334   -3.07985
  2 Mo    0.00000   -0.00335    2.34783
  3 O     2.47074    0.00102   -0.41028
  4 O    -2.47074    0.00102   -0.41028
  5 O     0.00000   -0.01760    2.31853
  6 O     0.00000    0.00146   -3.03694
  7 Mo    0.00000   -0.18124   -0.17239
  8 Mo   -0.00000    0.05523   -0.16401
  9 O     2.62342    0.01848   -0.23548
 10 O    -2.62342    0.01848   -0.23548
 11 O     0.00000   -0.03323    2.20449
 12 O    -0.00000    0.01626    0.01073
 13 Mo    0.00000   -0.16039   -0.02544
 14 Mo    0.00000    0.00131   -0.02038
 15 O    -0.01674    0.01586    0.03708
 16 O     0.01674    0.01586    0.03708
 17 O     0.00000   -0.08961    0.62225
 18 O     0.00000   -0.01452   -0.04347
 19 Mo   -0.00000    0.01823    0.08482
 20 Mo   -0.00000    0.10345   -1.45902
 21 O    -0.11751    0.15932    0.21635
 22 O     0.11751    0.15932    0.21635
 23 O    -0.00000    0.01259   -0.10578
 24 O     0.00000   -0.00307    0.77183
 25 Mo    0.00000   -0.00157   -3.11456
 26 Mo    0.00000   -0.00193    2.35790
 27 O     2.47476   -0.00060   -0.41139
 28 O    -2.47476   -0.00060   -0.41139
 29 O    -0.00000    0.00640    2.30014
 30 O     0.00000   -0.01752   -3.01592
 31 Mo   -0.00000    0.25963   -0.09198
 32 Mo    0.00000   -0.01412    0.01666
 33 O     2.61372   -0.03193   -0.25412
 34 O    -2.61372   -0.03193   -0.25412
 35 O    -0.00000    0.03233    2.21847
 36 O     0.00000   -0.04208    0.04366
 37 Mo   -0.00000    0.14156   -0.08613
 38 Mo    0.00000    0.00595   -0.02660
 39 O    -0.00696   -0.00880    0.03722
 40 O     0.00696   -0.00880    0.03722
 41 O     0.00000   -0.00839    0.06047
 42 O     0.00000   -0.01914   -0.01096
 43 Mo   -0.00000    0.00436    0.10162
 44 Mo    0.00000   -0.00565    4.40796
 45 O    -0.25982   -0.09189    0.15749
 46 O     0.25982   -0.09189    0.15749
 47 O     0.00000   -0.00995   -0.06219
 48 O     0.00000   -0.00199    0.76531
 49 Mo   -0.00000    0.01654   -3.09846
 50 Mo   -0.00000    0.00425    2.33990
 51 O     2.46944    0.00022   -0.41294
 52 O    -2.46944    0.00022   -0.41294
 53 O    -0.00000    0.01828    2.31222
 54 O    -0.00000    0.00638   -3.01197
 55 Mo    0.00000   -0.03021    0.13077
 56 Mo    0.00000   -0.01590   -0.04425
 57 O     2.60262    0.02487   -0.26505
 58 O    -2.60262    0.02487   -0.26505
 59 O     0.00000   -0.07491    2.42999
 60 O     0.00000   -0.00239    0.02002
 61 Mo   -0.00000    0.02358   -0.03240
 62 Mo    0.00000    0.00057   -0.02147
 63 O     0.00229    0.00119    0.00645
 64 O    -0.00229    0.00119    0.00645
 65 O    -0.00000    0.06389   -0.08117
 66 O     0.00000   -0.00253    0.02750
 67 Mo    0.00000   -0.04318    0.08886
 68 Mo   -0.00000    0.03404    0.17073
 69 O    -0.07181   -0.08897    0.03537
 70 O     0.07181   -0.08897    0.03537
 71 O     0.00000   -0.00792   -0.05522
 72 N     0.00000   -4.68345   -7.40790
 73 N    -0.00000    4.01110   10.05709
 74 O    -0.00000    0.59083   -7.18845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.801767   26.812484    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.118308   27.831668    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.165242   24.765515    ( 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  05:34:05  -1.83   +inf  -636.438070    33     1      
iter:   2  05:36:20  -2.43  -2.68  -636.672985    4      1      
iter:   3  05:38:36  -2.74  -2.33  -636.514098    4      1      
iter:   4  05:40:51  -3.03  -2.51  -636.365326    3      1      
iter:   5  05:43:05  -3.17  -3.15  -636.342928    3      1      
iter:   6  05:45:14  -3.11  -3.33  -636.327764    4      1      
iter:   7  05:47:30  -3.30  -3.26  -636.317802    3      1      
iter:   8  05:49:45  -3.60  -3.28  -636.314636    3      1      
iter:   9  05:52:01  -3.68  -3.36  -636.339510    2      1      
iter:  10  05:54:17  -3.96  -2.93  -636.312109    3      1      
iter:  11  05:56:33  -4.26  -3.60  -636.312312    3      1      
iter:  12  05:58:47  -4.38  -3.79  -636.312230    3      1      
iter:  13  06:01:03  -4.56  -3.78  -636.312105    3      1      
iter:  14  06:03:17  -4.63  -3.85  -636.311607    3      1      
iter:  15  06:05:32  -4.81  -4.09  -636.311080    3      1      
iter:  16  06:07:48  -5.01  -3.78  -636.313381    2      1      
iter:  17  06:10:03  -5.06  -3.72  -636.311423    3      1      
iter:  18  06:12:18  -5.25  -4.36  -636.311509    3      1      
iter:  19  06:14:32  -5.36  -4.50  -636.311535    2      1      
iter:  20  06:16:47  -5.52  -4.57  -636.311542    2      1      
iter:  21  06:19:01  -5.70  -4.71  -636.311669    2      1      
iter:  22  06:21:15  -6.01  -4.50  -636.311335    2      1      
iter:  23  06:23:26  -6.16  -4.54  -636.311508    2      1      
iter:  24  06:25:37  -6.37  -4.97  -636.311506    2      1      
iter:  25  06:27:54  -6.51  -4.96  -636.311475    1      1      
iter:  26  06:30:10  -6.64  -4.96  -636.311494    2      1      
iter:  27  06:32:25  -6.84  -5.12  -636.311499    2      1      
iter:  28  06:34:44  -6.97  -5.32  -636.311563    2      1      
iter:  29  06:36:58  -7.24  -5.16  -636.311502    2      1      
iter:  30  06:39:07  -7.32  -5.38  -636.311518    2      1      
iter:  31  06:41:14  -7.56  -5.65  -636.311528    2      1      

Converged after 31 iterations.

Dipole moment: (-59.240503, -42.728316, -0.508539) |e|*Ang

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

Kinetic:       +215.023331
Potential:     -425.740674
External:        +0.000000
XC:            -437.968054
Entropy (-ST):   -1.246996
Local:          +12.997367
--------------------------
Free energy:   -636.935026
Extrapolated:  -636.311528

Fermi level: -5.34651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.21724    0.04787
  0   319     -5.16458    0.03100
  0   320     -5.15021    0.02737
  0   321     -5.14474    0.02608

  1   318     -5.46331    0.33902
  1   319     -5.44263    0.32150
  1   320     -5.42354    0.30382
  1   321     -5.36314    0.24065



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.77902
  1 Mo    0.00000   -0.02332   -3.07802
  2 Mo    0.00000   -0.00335    2.34839
  3 O     2.47099    0.00104   -0.41024
  4 O    -2.47099    0.00104   -0.41024
  5 O     0.00000   -0.01760    2.31809
  6 O     0.00000    0.00144   -3.03666
  7 Mo    0.00000   -0.18125   -0.17268
  8 Mo   -0.00000    0.05499   -0.16342
  9 O     2.62324    0.01854   -0.23565
 10 O    -2.62324    0.01854   -0.23565
 11 O     0.00000   -0.03311    2.20421
 12 O    -0.00000    0.01538    0.00967
 13 Mo    0.00000   -0.16055   -0.02601
 14 Mo    0.00000    0.00056   -0.02166
 15 O    -0.01638    0.01616    0.03675
 16 O     0.01638    0.01616    0.03675
 17 O     0.00000   -0.08664    0.62086
 18 O     0.00000   -0.01482   -0.04320
 19 Mo   -0.00000    0.01907    0.07435
 20 Mo   -0.00000    0.09491   -1.47276
 21 O    -0.11549    0.15902    0.21966
 22 O     0.11549    0.15902    0.21966
 23 O    -0.00000    0.01480   -0.09349
 24 O     0.00000   -0.00304    0.77079
 25 Mo    0.00000   -0.00145   -3.11271
 26 Mo    0.00000   -0.00195    2.35846
 27 O     2.47500   -0.00060   -0.41136
 28 O    -2.47500   -0.00060   -0.41136
 29 O    -0.00000    0.00640    2.29961
 30 O     0.00000   -0.01750   -3.01553
 31 Mo   -0.00000    0.25951   -0.09224
 32 Mo    0.00000   -0.01391    0.01754
 33 O     2.61356   -0.03205   -0.25433
 34 O    -2.61356   -0.03205   -0.25433
 35 O    -0.00000    0.03246    2.21823
 36 O     0.00000   -0.04194    0.04205
 37 Mo   -0.00000    0.14669   -0.08479
 38 Mo    0.00000    0.00617   -0.02727
 39 O    -0.00767   -0.00898    0.03624
 40 O     0.00767   -0.00898    0.03624
 41 O     0.00000   -0.00510    0.03200
 42 O     0.00000   -0.01878   -0.00867
 43 Mo    0.00000   -0.00010    0.09557
 44 Mo   -0.00000    0.02188    3.78991
 45 O    -0.24898   -0.10971    0.15333
 46 O     0.24898   -0.10971    0.15333
 47 O     0.00000   -0.01976   -0.04718
 48 O     0.00000   -0.00197    0.76440
 49 Mo   -0.00000    0.01635   -3.09663
 50 Mo   -0.00000    0.00422    2.34051
 51 O     2.46965    0.00022   -0.41291
 52 O    -2.46965    0.00022   -0.41291
 53 O    -0.00000    0.01827    2.31180
 54 O    -0.00000    0.00632   -3.01167
 55 Mo    0.00000   -0.03003    0.13048
 56 Mo    0.00000   -0.01570   -0.04355
 57 O     2.60248    0.02488   -0.26528
 58 O    -2.60248    0.02488   -0.26528
 59 O     0.00000   -0.07506    2.42960
 60 O     0.00000   -0.00092    0.01874
 61 Mo   -0.00000    0.01615   -0.03000
 62 Mo    0.00000    0.00077   -0.02224
 63 O     0.00208    0.00129    0.00521
 64 O    -0.00208    0.00129    0.00521
 65 O    -0.00000    0.06395   -0.08274
 66 O     0.00000   -0.00292    0.02887
 67 Mo    0.00000   -0.02768    0.06949
 68 Mo   -0.00000    0.02987    0.15778
 69 O    -0.04932   -0.06590    0.01981
 70 O     0.04932   -0.06590    0.01981
 71 O     0.00000   -0.00912   -0.04539
 72 N     0.00000   -2.98250   -3.37971
 73 N    -0.00000    2.26702    6.13740
 74 O    -0.00000    0.56841   -6.66860

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.807382   26.779519    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.099322   27.820815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.182124   24.729252    ( 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  06:46:10  -2.00   +inf  -636.645583    4      1      
iter:   2  06:48:26  -2.45  -2.62  -638.439915    3      1      
iter:   3  06:50:42  -2.87  -1.98  -636.561431    3      1      
iter:   4  06:52:57  -3.13  -3.08  -636.549230    3      1      
iter:   5  06:55:11  -3.24  -2.85  -636.527915    3      1      
iter:   6  06:57:26  -3.50  -3.28  -636.523563    3      1      
iter:   7  06:59:42  -3.76  -3.45  -636.520285    3      1      
iter:   8  07:01:58  -3.80  -3.57  -636.516848    3      1      
iter:   9  07:04:14  -3.79  -3.73  -636.515135    3      1      
iter:  10  07:06:24  -4.18  -3.68  -636.518734    3      1      
iter:  11  07:08:36  -4.44  -3.44  -636.514634    2      1      
iter:  12  07:10:51  -4.69  -3.85  -636.514999    3      1      
iter:  13  07:13:08  -4.84  -3.95  -636.516698    2      1      
iter:  14  07:15:24  -4.98  -3.58  -636.515133    3      1      
iter:  15  07:17:39  -5.13  -4.11  -636.515360    3      1      
iter:  16  07:19:54  -5.44  -4.10  -636.514695    2      1      
iter:  17  07:22:10  -5.68  -4.15  -636.515062    3      1      
iter:  18  07:24:25  -5.88  -4.35  -636.514859    2      1      
iter:  19  07:26:41  -5.52  -4.38  -636.514592    3      1      
iter:  20  07:28:58  -5.77  -4.12  -636.514982    2      1      
iter:  21  07:31:15  -6.33  -4.36  -636.514835    2      1      
iter:  22  07:33:30  -6.21  -4.57  -636.515017    2      1      
iter:  23  07:35:49  -6.71  -4.72  -636.514918    2      1      
iter:  24  07:38:04  -6.81  -4.91  -636.514931    2      1      
iter:  25  07:40:14  -7.11  -5.23  -636.514925    2      1      
iter:  26  07:42:25  -6.97  -5.27  -636.514992    2      1      
iter:  27  07:44:40  -7.30  -4.91  -636.514833    2      1      
iter:  28  07:46:51  -7.82  -4.78  -636.514925    2      1      

Converged after 28 iterations.

Dipole moment: (-59.240191, -42.728068, -0.467234) |e|*Ang

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

Kinetic:       +215.042032
Potential:     -425.896194
External:        +0.000000
XC:            -438.002021
Entropy (-ST):   -1.246335
Local:          +12.964426
--------------------------
Free energy:   -637.138092
Extrapolated:  -636.514925

Fermi level: -5.30674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.17752    0.04789
  0   319     -5.12436    0.03088
  0   320     -5.11174    0.02768
  0   321     -5.10353    0.02575

  1   318     -5.42354    0.33902
  1   319     -5.40293    0.32155
  1   320     -5.38372    0.30377
  1   321     -5.32343    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00681    0.77814
  1 Mo    0.00000   -0.02327   -3.07624
  2 Mo    0.00000   -0.00336    2.34907
  3 O     2.47139    0.00107   -0.41016
  4 O    -2.47139    0.00107   -0.41016
  5 O     0.00000   -0.01761    2.31782
  6 O     0.00000    0.00142   -3.03626
  7 Mo    0.00000   -0.18120   -0.17289
  8 Mo   -0.00000    0.05472   -0.16274
  9 O     2.62315    0.01860   -0.23569
 10 O    -2.62315    0.01860   -0.23569
 11 O     0.00000   -0.03298    2.20390
 12 O    -0.00000    0.01458    0.00878
 13 Mo    0.00000   -0.16084   -0.02605
 14 Mo    0.00000   -0.00029   -0.02220
 15 O    -0.01590    0.01643    0.03674
 16 O     0.01590    0.01643    0.03674
 17 O     0.00000   -0.08262    0.62013
 18 O     0.00000   -0.01505   -0.04265
 19 Mo   -0.00000    0.01983    0.06187
 20 Mo   -0.00000    0.08486   -1.48706
 21 O    -0.11347    0.15844    0.22185
 22 O     0.11347    0.15844    0.22185
 23 O    -0.00000    0.01717   -0.08229
 24 O     0.00000   -0.00301    0.76980
 25 Mo    0.00000   -0.00138   -3.11091
 26 Mo    0.00000   -0.00197    2.35914
 27 O     2.47538   -0.00059   -0.41130
 28 O    -2.47538   -0.00059   -0.41130
 29 O    -0.00000    0.00640    2.29924
 30 O     0.00000   -0.01749   -3.01497
 31 Mo   -0.00000    0.25937   -0.09235
 32 Mo    0.00000   -0.01366    0.01868
 33 O     2.61353   -0.03217   -0.25443
 34 O    -2.61353   -0.03217   -0.25443
 35 O    -0.00000    0.03258    2.21800
 36 O     0.00000   -0.04179    0.04037
 37 Mo   -0.00000    0.15154   -0.08293
 38 Mo    0.00000    0.00644   -0.02661
 39 O    -0.00832   -0.00916    0.03553
 40 O     0.00832   -0.00916    0.03553
 41 O     0.00000   -0.00086    0.00168
 42 O     0.00000   -0.01836   -0.00661
 43 Mo    0.00000   -0.00430    0.08844
 44 Mo   -0.00000    0.05284    2.93880
 45 O    -0.23645   -0.13001    0.15137
 46 O     0.23645   -0.13001    0.15137
 47 O     0.00000   -0.03081   -0.03095
 48 O     0.00000   -0.00196    0.76355
 49 Mo   -0.00000    0.01617   -3.09486
 50 Mo   -0.00000    0.00419    2.34120
 51 O     2.47001    0.00023   -0.41285
 52 O    -2.47001    0.00023   -0.41285
 53 O    -0.00000    0.01826    2.31155
 54 O    -0.00000    0.00625   -3.01120
 55 Mo    0.00000   -0.02985    0.13023
 56 Mo    0.00000   -0.01551   -0.04278
 57 O     2.60248    0.02491   -0.26540
 58 O    -2.60248    0.02491   -0.26540
 59 O     0.00000   -0.07521    2.42926
 60 O     0.00000    0.00068    0.01762
 61 Mo   -0.00000    0.00823   -0.02627
 62 Mo    0.00000    0.00101   -0.02212
 63 O     0.00193    0.00148    0.00416
 64 O    -0.00193    0.00148    0.00416
 65 O    -0.00000    0.06451   -0.08433
 66 O     0.00000   -0.00319    0.03034
 67 Mo    0.00000   -0.00997    0.04856
 68 Mo   -0.00000    0.02183    0.14170
 69 O    -0.02019   -0.03666    0.00002
 70 O     0.02019   -0.03666    0.00002
 71 O     0.00000   -0.01110   -0.03628
 72 N     0.00000   -2.11629   -0.95393
 73 N    -0.00000    1.35146    3.83572
 74 O    -0.00000    0.56009   -5.67622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.805204   26.751745    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.083241   27.806236    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.204162   24.695871    ( 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  07:51:51  -2.10   +inf  -636.853646    3      1      
iter:   2  07:54:06  -2.36  -2.50  -640.133508    3      1      
iter:   3  07:56:21  -2.83  -1.84  -636.687084    3      1      
iter:   4  07:58:36  -3.23  -3.11  -636.667881    3      1      
iter:   5  08:00:51  -3.36  -3.02  -636.673773    3      1      
iter:   6  08:03:05  -3.54  -3.00  -636.655055    3      1      
iter:   7  08:05:20  -3.90  -3.48  -636.654000    3      1      
iter:   8  08:07:36  -3.99  -3.60  -636.656304    3      1      
iter:   9  08:09:50  -3.97  -3.35  -636.651781    3      1      
iter:  10  08:12:06  -4.27  -3.29  -636.651590    3      1      
iter:  11  08:14:22  -4.71  -3.80  -636.650558    2      1      
iter:  12  08:16:30  -4.93  -3.88  -636.650586    3      1      
iter:  13  08:18:46  -5.00  -3.93  -636.650773    2      1      
iter:  14  08:21:03  -5.00  -3.94  -636.650530    3      1      
iter:  15  08:23:18  -5.15  -4.17  -636.651178    3      1      
iter:  16  08:25:33  -5.64  -3.96  -636.650361    2      1      
iter:  17  08:27:50  -5.85  -4.18  -636.650480    3      1      
iter:  18  08:30:04  -6.16  -4.25  -636.650512    2      1      
iter:  19  08:32:21  -6.21  -4.47  -636.650362    3      1      
iter:  20  08:34:34  -6.01  -4.24  -636.650561    2      1      
iter:  21  08:36:48  -6.27  -4.86  -636.650514    2      1      
iter:  22  08:39:04  -6.77  -4.95  -636.650653    2      1      
iter:  23  08:41:22  -7.04  -4.72  -636.650536    2      1      
iter:  24  08:43:36  -7.28  -5.13  -636.650510    2      1      
iter:  25  08:45:51  -7.52  -4.89  -636.650619    2      1      

Converged after 25 iterations.

Dipole moment: (-59.239958, -42.728698, -0.428538) |e|*Ang

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

Kinetic:       +216.066721
Potential:     -426.824903
External:        +0.000000
XC:            -438.200041
Entropy (-ST):   -1.245680
Local:          +12.930443
--------------------------
Free energy:   -637.273459
Extrapolated:  -636.650619

Fermi level: -5.26992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.14040    0.04777
  0   319     -5.08715    0.03078
  0   320     -5.07640    0.02804
  0   321     -5.06556    0.02549

  1   318     -5.38677    0.33905
  1   319     -5.36591    0.32137
  1   320     -5.34713    0.30398
  1   321     -5.28636    0.24044



Forces in eV/Ang:
  0 O    -0.00000    0.00683    0.77704
  1 Mo    0.00000   -0.02316   -3.07552
  2 Mo    0.00000   -0.00336    2.34857
  3 O     2.47106    0.00109   -0.41036
  4 O    -2.47106    0.00109   -0.41036
  5 O     0.00000   -0.01759    2.31722
  6 O     0.00000    0.00140   -3.03596
  7 Mo    0.00000   -0.18119   -0.17361
  8 Mo   -0.00000    0.05446   -0.16282
  9 O     2.62281    0.01868   -0.23584
 10 O    -2.62281    0.01868   -0.23584
 11 O     0.00000   -0.03279    2.20341
 12 O    -0.00000    0.01408    0.00784
 13 Mo    0.00000   -0.16140   -0.02715
 14 Mo    0.00000   -0.00106   -0.02366
 15 O    -0.01532    0.01677    0.03641
 16 O     0.01532    0.01677    0.03641
 17 O     0.00000   -0.07781    0.61884
 18 O     0.00000   -0.01528   -0.04286
 19 Mo   -0.00000    0.01954    0.05194
 20 Mo   -0.00000    0.07419   -1.49649
 21 O    -0.11156    0.15807    0.22404
 22 O     0.11156    0.15807    0.22404
 23 O    -0.00000    0.01874   -0.06900
 24 O     0.00000   -0.00298    0.76861
 25 Mo    0.00000   -0.00137   -3.11015
 26 Mo    0.00000   -0.00202    2.35863
 27 O     2.47504   -0.00057   -0.41152
 28 O    -2.47504   -0.00057   -0.41152
 29 O    -0.00000    0.00639    2.29855
 30 O     0.00000   -0.01745   -3.01460
 31 Mo   -0.00000    0.25929   -0.09293
 32 Mo    0.00000   -0.01338    0.01913
 33 O     2.61320   -0.03228   -0.25464
 34 O    -2.61320   -0.03228   -0.25464
 35 O    -0.00000    0.03270    2.21760
 36 O     0.00000   -0.04167    0.03874
 37 Mo   -0.00000    0.15467   -0.08246
 38 Mo    0.00000    0.00674   -0.02710
 39 O    -0.00888   -0.00934    0.03479
 40 O     0.00888   -0.00934    0.03479
 41 O    -0.00000    0.00498   -0.02402
 42 O     0.00000   -0.01777   -0.00495
 43 Mo    0.00000   -0.00723    0.08240
 44 Mo   -0.00000    0.07473    1.96864
 45 O    -0.22563   -0.14856    0.15384
 46 O     0.22563   -0.14856    0.15384
 47 O     0.00000   -0.04198   -0.01389
 48 O     0.00000   -0.00196    0.76254
 49 Mo   -0.00000    0.01600   -3.09418
 50 Mo   -0.00000    0.00417    2.34073
 51 O     2.46964    0.00023   -0.41308
 52 O    -2.46964    0.00023   -0.41308
 53 O    -0.00000    0.01822    2.31090
 54 O    -0.00000    0.00615   -3.01089
 55 Mo    0.00000   -0.02970    0.12954
 56 Mo    0.00000   -0.01540   -0.04263
 57 O     2.60221    0.02494   -0.26565
 58 O    -2.60221    0.02494   -0.26565
 59 O     0.00000   -0.07535    2.42884
 60 O     0.00000    0.00234    0.01632
 61 Mo   -0.00000    0.00104   -0.02292
 62 Mo    0.00000    0.00115   -0.02304
 63 O     0.00200    0.00160    0.00309
 64 O    -0.00200    0.00160    0.00309
 65 O    -0.00000    0.06605   -0.08733
 66 O     0.00000   -0.00331    0.03149
 67 Mo   -0.00000    0.00770    0.03031
 68 Mo   -0.00000    0.01003    0.12820
 69 O     0.01234   -0.00510   -0.02276
 70 O    -0.01234   -0.00510   -0.02276
 71 O     0.00000   -0.01307   -0.02600
 72 N     0.00000   -1.68965    0.28991
 73 N    -0.00000    0.94150    2.37364
 74 O    -0.00000    0.53122   -4.58582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.796258   26.730016    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.071679   27.789652    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.228428   24.664072    ( 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  08:52:08  -2.15   +inf  -637.326186    4      1      
iter:   2  08:54:23  -1.93  -2.24  -649.066156    4      1      
iter:   3  08:56:33  -2.41  -1.57  -636.830082    3      1      
iter:   4  08:58:48  -2.93  -2.71  -636.782654    4      1      
iter:   5  09:01:02  -3.35  -2.80  -636.766957    3      1      
iter:   6  09:03:16  -3.37  -3.20  -636.753013    3      1      
iter:   7  09:05:30  -3.61  -3.37  -636.749521    2      1      
iter:   8  09:07:45  -3.90  -3.56  -636.751801    3      1      
iter:   9  09:10:00  -4.04  -3.48  -636.748880    3      1      
iter:  10  09:12:15  -4.29  -3.71  -636.748792    2      1      
iter:  11  09:14:30  -4.56  -3.81  -636.748615    3      1      
iter:  12  09:16:44  -4.93  -3.80  -636.747918    3      1      
iter:  13  09:18:59  -5.15  -3.99  -636.748707    2      1      
iter:  14  09:21:14  -5.24  -3.98  -636.748214    2      1      
iter:  15  09:23:29  -5.41  -4.17  -636.748974    2      1      
iter:  16  09:25:43  -5.86  -3.98  -636.748501    2      1      
iter:  17  09:27:57  -5.94  -4.38  -636.748647    2      1      
iter:  18  09:30:12  -6.15  -4.19  -636.748418    2      1      
iter:  19  09:32:28  -6.39  -4.43  -636.748189    2      1      
iter:  20  09:34:37  -6.53  -4.43  -636.748336    2      1      
iter:  21  09:36:54  -6.64  -4.67  -636.748208    2      1      
iter:  22  09:39:08  -6.93  -4.61  -636.748422    2      1      
iter:  23  09:41:23  -7.33  -4.91  -636.748369    2      1      
iter:  24  09:43:38  -7.59  -5.10  -636.748409    2      1      

Converged after 24 iterations.

Dipole moment: (-59.239734, -42.729901, -0.392736) |e|*Ang

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

Kinetic:       +217.994649
Potential:     -428.460752
External:        +0.000000
XC:            -438.552729
Entropy (-ST):   -1.245358
Local:          +12.893102
--------------------------
Free energy:   -637.371088
Extrapolated:  -636.748409

Fermi level: -5.23514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.10587    0.04787
  0   319     -5.05215    0.03072
  0   320     -5.04283    0.02834
  0   321     -5.02945    0.02519

  1   318     -5.35191    0.33899
  1   319     -5.33136    0.32158
  1   320     -5.31207    0.30372
  1   321     -5.25178    0.24068



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77555
  1 Mo    0.00000   -0.02304   -3.07408
  2 Mo    0.00000   -0.00336    2.34922
  3 O     2.47177    0.00112   -0.41039
  4 O    -2.47177    0.00112   -0.41039
  5 O     0.00000   -0.01761    2.31708
  6 O     0.00000    0.00137   -3.03569
  7 Mo    0.00000   -0.18109   -0.17389
  8 Mo   -0.00000    0.05424   -0.16239
  9 O     2.62299    0.01874   -0.23559
 10 O    -2.62299    0.01874   -0.23559
 11 O     0.00000   -0.03266    2.20315
 12 O    -0.00000    0.01376    0.00744
 13 Mo    0.00000   -0.16196   -0.02627
 14 Mo    0.00000   -0.00178   -0.02268
 15 O    -0.01488    0.01700    0.03692
 16 O     0.01488    0.01700    0.03692
 17 O     0.00000   -0.07250    0.61878
 18 O     0.00000   -0.01535   -0.04232
 19 Mo   -0.00000    0.01963    0.04331
 20 Mo   -0.00000    0.06338   -1.50136
 21 O    -0.11041    0.15717    0.22650
 22 O     0.11041    0.15717    0.22650
 23 O    -0.00000    0.01965   -0.05822
 24 O     0.00000   -0.00294    0.76707
 25 Mo    0.00000   -0.00139   -3.10868
 26 Mo    0.00000   -0.00204    2.35927
 27 O     2.47574   -0.00056   -0.41157
 28 O    -2.47574   -0.00056   -0.41157
 29 O    -0.00000    0.00641    2.29830
 30 O     0.00000   -0.01746   -3.01422
 31 Mo   -0.00000    0.25912   -0.09296
 32 Mo    0.00000   -0.01311    0.02013
 33 O     2.61342   -0.03237   -0.25446
 34 O    -2.61342   -0.03237   -0.25446
 35 O    -0.00000    0.03273    2.21744
 36 O     0.00000   -0.04153    0.03759
 37 Mo   -0.00000    0.15734   -0.08001
 38 Mo    0.00000    0.00685   -0.02420
 39 O    -0.00954   -0.00963    0.03467
 40 O     0.00954   -0.00963    0.03467
 41 O    -0.00000    0.01091   -0.04832
 42 O     0.00000   -0.01736   -0.00422
 43 Mo    0.00000   -0.01035    0.07658
 44 Mo   -0.00000    0.07375    0.87514
 45 O    -0.21460   -0.16633    0.15916
 46 O     0.21460   -0.16633    0.15916
 47 O     0.00000   -0.05160    0.00200
 48 O     0.00000   -0.00197    0.76113
 49 Mo   -0.00000    0.01587   -3.09280
 50 Mo   -0.00000    0.00414    2.34137
 51 O     2.47031    0.00022   -0.41312
 52 O    -2.47031    0.00022   -0.41312
 53 O    -0.00000    0.01820    2.31075
 54 O    -0.00000    0.00610   -3.01055
 55 Mo    0.00000   -0.02955    0.12920
 56 Mo    0.00000   -0.01531   -0.04214
 57 O     2.60249    0.02498   -0.26551
 58 O    -2.60249    0.02498   -0.26551
 59 O     0.00000   -0.07543    2.42874
 60 O     0.00000    0.00383    0.01564
 61 Mo    0.00000   -0.00585   -0.01711
 62 Mo    0.00000    0.00155   -0.02136
 63 O     0.00189    0.00195    0.00251
 64 O    -0.00189    0.00195    0.00251
 65 O    -0.00000    0.06766   -0.08950
 66 O     0.00000   -0.00304    0.03234
 67 Mo   -0.00000    0.02547    0.01418
 68 Mo    0.00000   -0.00349    0.11493
 69 O     0.04741    0.02846   -0.04636
 70 O    -0.04741    0.02846   -0.04636
 71 O     0.00000   -0.01609   -0.01767
 72 N     0.00000   -1.47768    0.82159
 73 N    -0.00000    0.71560    1.65756
 74 O    -0.00000    0.51771   -3.25621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.781914   26.713876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.062624   27.773946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.254656   24.635116    ( 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  09:51:04  -2.20   +inf  -637.233389    4      1      
iter:   2  09:53:20  -2.09  -2.32  -644.962748    4      1      
iter:   3  09:55:35  -2.57  -1.65  -636.851829    3      1      
iter:   4  09:57:48  -3.16  -2.98  -636.831236    3      1      
iter:   5  10:00:04  -3.45  -2.94  -636.835457    3      1      
iter:   6  10:02:19  -3.49  -3.02  -636.815523    3      1      
iter:   7  10:04:34  -3.78  -3.34  -636.812390    2      1      
iter:   8  10:06:43  -4.07  -3.58  -636.814324    2      1      
iter:   9  10:08:56  -4.16  -3.48  -636.811410    3      1      
iter:  10  10:11:12  -4.44  -3.72  -636.812128    2      1      
iter:  11  10:13:29  -4.75  -3.79  -636.810850    3      1      
iter:  12  10:15:44  -4.92  -3.76  -636.810820    3      1      
iter:  13  10:18:00  -5.22  -3.89  -636.811195    3      1      
iter:  14  10:20:13  -5.36  -4.10  -636.811062    2      1      
iter:  15  10:22:28  -5.52  -4.24  -636.811597    2      1      
iter:  16  10:24:43  -5.99  -4.09  -636.811227    2      1      
iter:  17  10:26:57  -6.12  -4.39  -636.811208    2      1      
iter:  18  10:29:12  -6.35  -4.46  -636.811372    2      1      
iter:  19  10:31:30  -6.49  -4.28  -636.810994    2      1      
iter:  20  10:33:44  -6.53  -4.44  -636.811067    2      1      
iter:  21  10:36:00  -6.72  -4.64  -636.811025    2      1      
iter:  22  10:38:16  -7.21  -4.66  -636.811205    2      1      
iter:  23  10:40:33  -7.52  -4.97  -636.811199    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239571, -42.731494, -0.360440) |e|*Ang

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

Kinetic:       +220.272908
Potential:     -430.362694
External:        +0.000000
XC:            -438.952778
Entropy (-ST):   -1.245053
Local:          +12.853891
--------------------------
Free energy:   -637.433725
Extrapolated:  -636.811199

Fermi level: -5.20408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07483    0.04787
  0   319     -5.02091    0.03067
  0   320     -5.01304    0.02865
  0   321     -4.99738    0.02496

  1   318     -5.32080    0.33895
  1   319     -5.30034    0.32162
  1   320     -5.28092    0.30363
  1   321     -5.22075    0.24070



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77413
  1 Mo    0.00000   -0.02289   -3.07309
  2 Mo    0.00000   -0.00336    2.34915
  3 O     2.47214    0.00114   -0.41049
  4 O    -2.47214    0.00114   -0.41049
  5 O     0.00000   -0.01761    2.31702
  6 O     0.00000    0.00134   -3.03535
  7 Mo    0.00000   -0.18099   -0.17402
  8 Mo   -0.00000    0.05400   -0.16218
  9 O     2.62302    0.01879   -0.23556
 10 O    -2.62302    0.01879   -0.23556
 11 O     0.00000   -0.03254    2.20283
 12 O    -0.00000    0.01365    0.00711
 13 Mo    0.00000   -0.16274   -0.02624
 14 Mo    0.00000   -0.00242   -0.02265
 15 O    -0.01450    0.01716    0.03706
 16 O     0.01450    0.01716    0.03706
 17 O     0.00000   -0.06717    0.61849
 18 O     0.00000   -0.01543   -0.04216
 19 Mo   -0.00000    0.01963    0.03666
 20 Mo   -0.00000    0.05285   -1.50351
 21 O    -0.10947    0.15647    0.22833
 22 O     0.10947    0.15647    0.22833
 23 O    -0.00000    0.01975   -0.04875
 24 O     0.00000   -0.00290    0.76562
 25 Mo    0.00000   -0.00145   -3.10767
 26 Mo    0.00000   -0.00207    2.35918
 27 O     2.47611   -0.00054   -0.41170
 28 O    -2.47611   -0.00054   -0.41170
 29 O    -0.00000    0.00642    2.29816
 30 O     0.00000   -0.01747   -3.01379
 31 Mo   -0.00000    0.25899   -0.09285
 32 Mo    0.00000   -0.01283    0.02094
 33 O     2.61347   -0.03244   -0.25450
 34 O    -2.61347   -0.03244   -0.25450
 35 O    -0.00000    0.03280    2.21731
 36 O     0.00000   -0.04142    0.03662
 37 Mo   -0.00000    0.15886   -0.07872
 38 Mo    0.00000    0.00713   -0.02251
 39 O    -0.01018   -0.00978    0.03437
 40 O     0.01018   -0.00978    0.03437
 41 O    -0.00000    0.01702   -0.06858
 42 O     0.00000   -0.01673   -0.00400
 43 Mo    0.00000   -0.01303    0.07188
 44 Mo   -0.00000    0.04147   -0.28959
 45 O    -0.20512   -0.18223    0.16650
 46 O     0.20512   -0.18223    0.16650
 47 O     0.00000   -0.06115    0.01671
 48 O     0.00000   -0.00198    0.75981
 49 Mo   -0.00000    0.01576   -3.09189
 50 Mo   -0.00000    0.00412    2.34130
 51 O     2.47066    0.00022   -0.41324
 52 O    -2.47066    0.00022   -0.41324
 53 O    -0.00000    0.01816    2.31065
 54 O    -0.00000    0.00606   -3.01015
 55 Mo    0.00000   -0.02944    0.12907
 56 Mo    0.00000   -0.01527   -0.04176
 57 O     2.60260    0.02503   -0.26557
 58 O    -2.60260    0.02503   -0.26557
 59 O     0.00000   -0.07552    2.42876
 60 O     0.00000    0.00519    0.01507
 61 Mo    0.00000   -0.01168   -0.01198
 62 Mo    0.00000    0.00171   -0.02080
 63 O     0.00174    0.00223    0.00182
 64 O    -0.00174    0.00223    0.00182
 65 O    -0.00000    0.06983   -0.09257
 66 O     0.00000   -0.00275    0.03299
 67 Mo   -0.00000    0.04229   -0.00051
 68 Mo    0.00000   -0.01786    0.10251
 69 O     0.08373    0.06271   -0.07211
 70 O    -0.08373    0.06271   -0.07211
 71 O     0.00000   -0.01847   -0.01028
 72 N     0.00000   -1.40236    0.91938
 73 N    -0.00000    0.65603    1.52379
 74 O    -0.00000    0.49608   -1.83769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.763552   26.705393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.055106   27.763345    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.281995   24.613264    ( 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  10:49:54  -2.32   +inf  -637.115413    4      1      
iter:   2  10:52:09  -2.27  -2.41  -642.083454    3      1      
iter:   3  10:54:24  -2.73  -1.75  -636.871930    3      1      
iter:   4  10:56:39  -3.33  -3.13  -636.858845    3      1      
iter:   5  10:58:52  -3.59  -3.13  -636.865289    3      1      
iter:   6  11:01:08  -3.66  -3.11  -636.851081    3      1      
iter:   7  11:03:23  -4.01  -3.46  -636.850137    2      1      
iter:   8  11:05:38  -4.28  -3.63  -636.850776    2      1      
iter:   9  11:07:51  -4.34  -3.62  -636.848763    3      1      
iter:  10  11:10:06  -4.79  -3.62  -636.850254    3      1      
iter:  11  11:12:19  -5.06  -3.77  -636.848713    3      1      
iter:  12  11:14:28  -5.16  -3.88  -636.848726    3      1      
iter:  13  11:16:41  -5.42  -3.96  -636.848856    3      1      
iter:  14  11:18:57  -5.51  -4.24  -636.848902    2      1      
iter:  15  11:21:13  -5.71  -4.29  -636.849287    2      1      
iter:  16  11:23:28  -6.18  -4.16  -636.848750    2      1      
iter:  17  11:25:42  -6.28  -4.33  -636.848958    2      1      
iter:  18  11:27:50  -6.50  -4.53  -636.849067    2      1      
iter:  19  11:29:58  -6.64  -4.43  -636.848844    2      1      
iter:  20  11:32:06  -6.78  -4.56  -636.848837    2      1      
iter:  21  11:34:15  -6.77  -4.68  -636.848841    2      1      
iter:  22  11:36:24  -7.16  -4.84  -636.849059    2      1      
iter:  23  11:38:33  -7.42  -4.75  -636.848959    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239458, -42.733620, -0.337387) |e|*Ang

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

Kinetic:       +222.051583
Potential:     -431.845038
External:        +0.000000
XC:            -439.256330
Entropy (-ST):   -1.244904
Local:          +12.823279
--------------------------
Free energy:   -637.471411
Extrapolated:  -636.848959

Fermi level: -5.18179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05258    0.04789
  0   319     -4.99847    0.03063
  0   320     -4.99187    0.02893
  0   321     -4.97455    0.02485

  1   318     -5.29842    0.33888
  1   319     -5.27809    0.32165
  1   320     -5.25847    0.30347
  1   321     -5.19849    0.24073



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77358
  1 Mo    0.00000   -0.02273   -3.07196
  2 Mo    0.00000   -0.00337    2.34948
  3 O     2.47247    0.00117   -0.41039
  4 O    -2.47247    0.00117   -0.41039
  5 O     0.00000   -0.01759    2.31718
  6 O    -0.00000    0.00131   -3.03496
  7 Mo    0.00000   -0.18092   -0.17421
  8 Mo   -0.00000    0.05383   -0.16211
  9 O     2.62300    0.01884   -0.23539
 10 O    -2.62300    0.01884   -0.23539
 11 O     0.00000   -0.03243    2.20259
 12 O    -0.00000    0.01397    0.00712
 13 Mo    0.00000   -0.16363   -0.02655
 14 Mo    0.00000   -0.00288   -0.02249
 15 O    -0.01432    0.01720    0.03705
 16 O     0.01432    0.01720    0.03705
 17 O     0.00000   -0.06204    0.61826
 18 O     0.00000   -0.01523   -0.04202
 19 Mo   -0.00000    0.01984    0.03265
 20 Mo   -0.00000    0.04271   -1.50114
 21 O    -0.10898    0.15571    0.22935
 22 O     0.10898    0.15571    0.22935
 23 O    -0.00000    0.01929   -0.04288
 24 O     0.00000   -0.00286    0.76510
 25 Mo    0.00000   -0.00157   -3.10652
 26 Mo    0.00000   -0.00211    2.35949
 27 O     2.47645   -0.00054   -0.41163
 28 O    -2.47645   -0.00054   -0.41163
 29 O    -0.00000    0.00643    2.29828
 30 O     0.00000   -0.01751   -3.01333
 31 Mo   -0.00000    0.25890   -0.09279
 32 Mo    0.00000   -0.01257    0.02156
 33 O     2.61348   -0.03248   -0.25438
 34 O    -2.61348   -0.03248   -0.25438
 35 O    -0.00000    0.03283    2.21737
 36 O     0.00000   -0.04137    0.03608
 37 Mo   -0.00000    0.15816   -0.07860
 38 Mo    0.00000    0.00727   -0.02115
 39 O    -0.01074   -0.00982    0.03417
 40 O     0.01074   -0.00982    0.03417
 41 O    -0.00000    0.02292   -0.07984
 42 O     0.00000   -0.01652   -0.00435
 43 Mo    0.00000   -0.01460    0.06855
 44 Mo    0.00000   -0.00459   -1.25098
 45 O    -0.19935   -0.19287    0.17576
 46 O     0.19935   -0.19287    0.17576
 47 O     0.00000   -0.06905    0.02728
 48 O     0.00000   -0.00199    0.75939
 49 Mo   -0.00000    0.01569   -3.09085
 50 Mo   -0.00000    0.00412    2.34161
 51 O     2.47098    0.00022   -0.41315
 52 O    -2.47098    0.00022   -0.41315
 53 O    -0.00000    0.01812    2.31078
 54 O    -0.00000    0.00605   -3.00970
 55 Mo    0.00000   -0.02936    0.12890
 56 Mo    0.00000   -0.01531   -0.04152
 57 O     2.60267    0.02509   -0.26548
 58 O    -2.60267    0.02509   -0.26548
 59 O     0.00000   -0.07558    2.42899
 60 O     0.00000    0.00610    0.01482
 61 Mo    0.00000   -0.01539   -0.00767
 62 Mo    0.00000    0.00193   -0.02045
 63 O     0.00149    0.00247    0.00111
 64 O    -0.00149    0.00247    0.00111
 65 O    -0.00000    0.07258   -0.09577
 66 O     0.00000   -0.00203    0.03287
 67 Mo   -0.00000    0.05561   -0.00963
 68 Mo    0.00000   -0.03318    0.09333
 69 O     0.11670    0.09320   -0.09804
 70 O    -0.11670    0.09320   -0.09804
 71 O     0.00000   -0.02055   -0.00583
 72 N     0.00000   -1.31038    0.92251
 73 N    -0.00000    0.63326    1.29838
 74 O    -0.00000    0.52373   -0.65719

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.738673   26.703281    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.047499   27.755577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.316256   24.598009    ( 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  11:48:35  -2.29   +inf  -637.039695    4      1      
iter:   2  11:50:50  -2.45  -2.53  -639.942959    3      1      
iter:   3  11:53:06  -2.90  -1.87  -636.895267    3      1      
iter:   4  11:55:20  -3.50  -3.30  -636.892166    3      1      
iter:   5  11:57:33  -3.58  -3.48  -636.887051    3      1      
iter:   6  11:59:47  -3.97  -3.27  -636.888929    3      1      
iter:   7  12:02:02  -4.26  -3.47  -636.887225    3      1      
iter:   8  12:04:17  -4.39  -3.64  -636.885626    2      1      
iter:   9  12:06:34  -4.84  -3.65  -636.890614    3      1      
iter:  10  12:08:49  -4.75  -3.39  -636.886139    2      1      
iter:  11  12:11:04  -4.97  -4.02  -636.885501    3      1      
iter:  12  12:13:19  -5.24  -4.01  -636.885931    2      1      
iter:  13  12:15:29  -5.60  -4.12  -636.885810    3      1      
iter:  14  12:17:38  -5.87  -4.26  -636.885848    2      1      
iter:  15  12:19:52  -5.93  -4.43  -636.886254    2      1      
iter:  16  12:22:03  -6.32  -4.29  -636.885855    2      1      
iter:  17  12:24:12  -6.35  -4.46  -636.886002    2      1      
iter:  18  12:26:20  -6.61  -4.74  -636.885951    2      1      
iter:  19  12:28:29  -6.85  -4.75  -636.885910    2      1      
iter:  20  12:30:37  -7.09  -4.59  -636.885925    2      1      
iter:  21  12:32:45  -7.12  -4.88  -636.885946    2      1      
iter:  22  12:34:53  -7.42  -4.98  -636.886053    2      1      

Converged after 22 iterations.

Dipole moment: (-59.239427, -42.736901, -0.324038) |e|*Ang

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

Kinetic:       +223.141692
Potential:     -432.756557
External:        +0.000000
XC:            -439.450786
Entropy (-ST):   -1.244781
Local:          +12.801989
--------------------------
Free energy:   -637.508443
Extrapolated:  -636.886053

Fermi level: -5.16916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03987    0.04786
  0   319     -4.98565    0.03059
  0   320     -4.98045    0.02924
  0   321     -4.96202    0.02487

  1   318     -5.28575    0.33885
  1   319     -5.26547    0.32167
  1   320     -5.24571    0.30335
  1   321     -5.18574    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77280
  1 Mo    0.00000   -0.02249   -3.07239
  2 Mo    0.00000   -0.00338    2.34859
  3 O     2.47226    0.00120   -0.41072
  4 O    -2.47226    0.00120   -0.41072
  5 O     0.00000   -0.01757    2.31697
  6 O     0.00000    0.00127   -3.03548
  7 Mo    0.00000   -0.18082   -0.17440
  8 Mo   -0.00000    0.05370   -0.16263
  9 O     2.62322    0.01890   -0.23551
 10 O    -2.62322    0.01890   -0.23551
 11 O     0.00000   -0.03230    2.20235
 12 O    -0.00000    0.01497    0.00748
 13 Mo    0.00000   -0.16487   -0.02685
 14 Mo    0.00000   -0.00321   -0.02245
 15 O    -0.01406    0.01713    0.03694
 16 O     0.01406    0.01713    0.03694
 17 O     0.00000   -0.05638    0.61927
 18 O     0.00000   -0.01497   -0.04225
 19 Mo   -0.00000    0.01963    0.03245
 20 Mo   -0.00000    0.02990   -1.49516
 21 O    -0.10942    0.15496    0.22955
 22 O     0.10942    0.15496    0.22955
 23 O    -0.00000    0.01752   -0.03927
 24 O     0.00000   -0.00282    0.76440
 25 Mo    0.00000   -0.00182   -3.10691
 26 Mo    0.00000   -0.00215    2.35863
 27 O     2.47628   -0.00057   -0.41198
 28 O    -2.47628   -0.00057   -0.41198
 29 O    -0.00000    0.00644    2.29809
 30 O     0.00000   -0.01752   -3.01379
 31 Mo   -0.00000    0.25879   -0.09270
 32 Mo    0.00000   -0.01228    0.02168
 33 O     2.61370   -0.03251   -0.25456
 34 O    -2.61370   -0.03251   -0.25456
 35 O    -0.00000    0.03280    2.21748
 36 O     0.00000   -0.04135    0.03597
 37 Mo   -0.00000    0.15393   -0.07973
 38 Mo    0.00000    0.00762   -0.01999
 39 O    -0.01103   -0.00971    0.03416
 40 O     0.01103   -0.00971    0.03416
 41 O    -0.00000    0.02983   -0.07515
 42 O     0.00000   -0.01589   -0.00523
 43 Mo    0.00000   -0.01479    0.06694
 44 Mo    0.00000   -0.04070   -1.87582
 45 O    -0.20028   -0.19686    0.18836
 46 O     0.20028   -0.19686    0.18836
 47 O     0.00000   -0.07455    0.03316
 48 O     0.00000   -0.00201    0.75878
 49 Mo   -0.00000    0.01571   -3.09140
 50 Mo   -0.00000    0.00415    2.34072
 51 O     2.47080    0.00023   -0.41347
 52 O    -2.47080    0.00023   -0.41347
 53 O    -0.00000    0.01806    2.31044
 54 O    -0.00000    0.00603   -3.01013
 55 Mo    0.00000   -0.02930    0.12869
 56 Mo    0.00000   -0.01549   -0.04186
 57 O     2.60299    0.02516   -0.26568
 58 O    -2.60299    0.02516   -0.26568
 59 O     0.00000   -0.07559    2.42945
 60 O     0.00000    0.00664    0.01495
 61 Mo    0.00000   -0.01640   -0.00316
 62 Mo    0.00000    0.00195   -0.02018
 63 O     0.00153    0.00266    0.00080
 64 O    -0.00153    0.00266    0.00080
 65 O    -0.00000    0.07676   -0.09882
 66 O     0.00000   -0.00137    0.03295
 67 Mo   -0.00000    0.06660   -0.01281
 68 Mo    0.00000   -0.05247    0.08668
 69 O     0.15008    0.12127   -0.13168
 70 O    -0.15008    0.12127   -0.13168
 71 O     0.00000   -0.02358   -0.00533
 72 N     0.00000   -1.33090    0.58426
 73 N    -0.00000    0.63659    1.39533
 74 O    -0.00000    0.53300    0.26233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.706681   26.709692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.039453   27.753541    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.356240   24.596863    ( 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  12:49:30  -2.23   +inf  -636.947976    3      1      
iter:   2  12:51:47  -2.94  -2.98  -637.314392    3      1      
iter:   3  12:54:02  -3.34  -2.35  -636.942648    3      1      
iter:   4  12:56:16  -3.76  -3.57  -636.941610    3      1      
iter:   5  12:58:28  -4.00  -3.48  -636.941559    3      1      
iter:   6  13:00:42  -4.05  -3.58  -636.941765    3      1      
iter:   7  13:02:56  -4.27  -3.71  -636.940919    3      1      
iter:   8  13:05:11  -4.71  -3.88  -636.941511    2      1      
iter:   9  13:07:27  -5.06  -3.85  -636.940276    2      1      
iter:  10  13:09:43  -5.46  -4.09  -636.940864    2      1      
iter:  11  13:11:59  -5.65  -4.20  -636.940437    2      1      
iter:  12  13:14:11  -6.07  -4.26  -636.940830    3      1      
iter:  13  13:16:22  -6.20  -4.16  -636.940780    2      1      
iter:  14  13:18:32  -6.33  -4.39  -636.940691    2      1      
iter:  15  13:20:48  -6.76  -4.57  -636.940770    2      1      
iter:  16  13:23:04  -6.78  -4.55  -636.940570    2      1      
iter:  17  13:25:18  -7.12  -5.02  -636.940610    2      1      
iter:  18  13:27:30  -7.19  -5.10  -636.940559    1      1      
iter:  19  13:29:38  -7.73  -5.02  -636.940609    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239569, -42.742025, -0.329171) |e|*Ang

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

Kinetic:       +222.264165
Potential:     -432.067252
External:        +0.000000
XC:            -439.328603
Entropy (-ST):   -1.245019
Local:          +12.813590
--------------------------
Free energy:   -637.563118
Extrapolated:  -636.940609

Fermi level: -5.17405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04493    0.04792
  0   319     -4.99034    0.03053
  0   320     -4.98638    0.02951
  0   321     -4.96809    0.02513

  1   318     -5.29042    0.33867
  1   319     -5.27033    0.32164
  1   320     -5.25020    0.30298
  1   321     -5.19076    0.24075



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77243
  1 Mo    0.00000   -0.02219   -3.07248
  2 Mo    0.00000   -0.00337    2.34866
  3 O     2.47256    0.00122   -0.41068
  4 O    -2.47256    0.00122   -0.41068
  5 O     0.00000   -0.01750    2.31767
  6 O     0.00000    0.00125   -3.03489
  7 Mo    0.00000   -0.18081   -0.17440
  8 Mo   -0.00000    0.05377   -0.16373
  9 O     2.62315    0.01895   -0.23562
 10 O    -2.62315    0.01895   -0.23562
 11 O     0.00000   -0.03220    2.20192
 12 O    -0.00000    0.01707    0.00863
 13 Mo    0.00000   -0.16620   -0.02795
 14 Mo    0.00000   -0.00335   -0.02204
 15 O    -0.01438    0.01688    0.03642
 16 O     0.01438    0.01688    0.03642
 17 O     0.00000   -0.05052    0.62036
 18 O     0.00000   -0.01418   -0.04306
 19 Mo   -0.00000    0.01986    0.03804
 20 Mo   -0.00000    0.01388   -1.48082
 21 O    -0.11090    0.15397    0.22967
 22 O     0.11090    0.15397    0.22967
 23 O    -0.00000    0.01441   -0.04030
 24 O     0.00000   -0.00277    0.76426
 25 Mo    0.00000   -0.00217   -3.10692
 26 Mo    0.00000   -0.00216    2.35865
 27 O     2.47660   -0.00055   -0.41196
 28 O    -2.47660   -0.00055   -0.41196
 29 O    -0.00000    0.00648    2.29885
 30 O     0.00000   -0.01760   -3.01318
 31 Mo   -0.00000    0.25886   -0.09245
 32 Mo    0.00000   -0.01200    0.02115
 33 O     2.61356   -0.03246   -0.25468
 34 O    -2.61356   -0.03246   -0.25468
 35 O    -0.00000    0.03272    2.21749
 36 O     0.00000   -0.04138    0.03655
 37 Mo   -0.00000    0.14345   -0.08405
 38 Mo    0.00000    0.00774   -0.01993
 39 O    -0.01132   -0.00938    0.03431
 40 O     0.01132   -0.00938    0.03431
 41 O    -0.00000    0.03594   -0.04541
 42 O     0.00000   -0.01626   -0.00723
 43 Mo    0.00000   -0.01264    0.06796
 44 Mo   -0.00000    0.02763   -1.67079
 45 O    -0.21221   -0.18745    0.20335
 46 O     0.21221   -0.18745    0.20335
 47 O     0.00000   -0.07602    0.03086
 48 O     0.00000   -0.00206    0.75863
 49 Mo   -0.00000    0.01580   -3.09162
 50 Mo   -0.00000    0.00412    2.34073
 51 O     2.47108    0.00021   -0.41343
 52 O    -2.47108    0.00021   -0.41343
 53 O    -0.00000    0.01794    2.31099
 54 O    -0.00000    0.00607   -3.00947
 55 Mo    0.00000   -0.02935    0.12867
 56 Mo    0.00000   -0.01599   -0.04284
 57 O     2.60297    0.02523   -0.26581
 58 O    -2.60297    0.02523   -0.26581
 59 O     0.00000   -0.07559    2.42977
 60 O     0.00000    0.00613    0.01576
 61 Mo    0.00000   -0.01236   -0.00067
 62 Mo    0.00000    0.00220   -0.02057
 63 O     0.00142    0.00272    0.00026
 64 O    -0.00142    0.00272    0.00026
 65 O    -0.00000    0.08297   -0.10247
 66 O     0.00000    0.00021    0.03168
 67 Mo   -0.00000    0.07138   -0.00271
 68 Mo    0.00000   -0.07539    0.08877
 69 O     0.17455    0.14005   -0.16706
 70 O    -0.17455    0.14005   -0.16706
 71 O     0.00000   -0.02716   -0.01007
 72 N     0.00000   -1.37397    0.18405
 73 N    -0.00000    0.65617    1.47301
 74 O    -0.00000    0.37849    0.29426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.670455   26.717809    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.032103   27.751034    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.395838   24.602517    ( 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  13:54:30  -2.17   +inf  -637.011279    3      1      
iter:   2  13:56:46  -2.90  -3.10  -637.147969    3      1      
iter:   3  13:59:00  -3.34  -2.47  -637.003655    3      1      
iter:   4  14:01:13  -3.66  -3.20  -636.998344    3      1      
iter:   5  14:03:27  -3.81  -3.43  -636.994409    3      1      
iter:   6  14:05:41  -3.96  -3.45  -636.994850    3      1      
iter:   7  14:07:55  -4.32  -3.76  -636.993605    3      1      
iter:   8  14:10:10  -4.41  -3.77  -636.994422    3      1      
iter:   9  14:12:25  -4.63  -3.84  -636.993209    3      1      
iter:  10  14:14:39  -5.10  -3.87  -636.993871    3      1      
iter:  11  14:16:47  -5.37  -3.84  -636.994114    3      1      
iter:  12  14:18:59  -5.69  -4.04  -636.993569    2      1      
iter:  13  14:21:15  -5.82  -4.36  -636.993613    2      1      
iter:  14  14:23:30  -5.99  -4.44  -636.993466    2      1      
iter:  15  14:25:45  -6.35  -4.31  -636.993750    2      1      
iter:  16  14:28:01  -6.33  -4.39  -636.993815    3      1      
iter:  17  14:30:16  -6.69  -4.24  -636.993486    2      1      
iter:  18  14:32:25  -6.92  -4.50  -636.993727    2      1      
iter:  19  14:34:34  -6.91  -4.61  -636.993662    2      1      
iter:  20  14:36:42  -6.89  -4.75  -636.993695    2      1      
iter:  21  14:38:50  -6.96  -4.80  -636.993591    2      1      
iter:  22  14:40:59  -7.23  -4.98  -636.993576    2      1      
iter:  23  14:43:08  -7.76  -4.91  -636.993675    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239729, -42.747998, -0.344379) |e|*Ang

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

Kinetic:       +220.522235
Potential:     -430.675761
External:        +0.000000
XC:            -439.057546
Entropy (-ST):   -1.245151
Local:          +12.839973
--------------------------
Free energy:   -637.616250
Extrapolated:  -636.993675

Fermi level: -5.18861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05936    0.04788
  0   319     -5.00468    0.03047
  0   320     -5.00198    0.02977
  0   321     -4.98426    0.02549

  1   318     -5.30491    0.33861
  1   319     -5.28485    0.32161
  1   320     -5.26455    0.30277
  1   321     -5.20519    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00683    0.77325
  1 Mo    0.00000   -0.02189   -3.07302
  2 Mo    0.00000   -0.00337    2.34921
  3 O     2.47217    0.00122   -0.41019
  4 O    -2.47217    0.00122   -0.41019
  5 O     0.00000   -0.01742    2.31790
  6 O     0.00000    0.00124   -3.03544
  7 Mo    0.00000   -0.18074   -0.17402
  8 Mo   -0.00000    0.05386   -0.16481
  9 O     2.62334    0.01899   -0.23525
 10 O    -2.62334    0.01899   -0.23525
 11 O     0.00000   -0.03211    2.20176
 12 O    -0.00000    0.01954    0.01030
 13 Mo    0.00000   -0.16745   -0.02805
 14 Mo    0.00000   -0.00349   -0.02094
 15 O    -0.01454    0.01653    0.03677
 16 O     0.01454    0.01653    0.03677
 17 O     0.00000   -0.04653    0.62161
 18 O     0.00000   -0.01365   -0.04367
 19 Mo   -0.00000    0.01994    0.04421
 20 Mo    0.00000    0.00088   -1.46472
 21 O    -0.11231    0.15348    0.22622
 22 O     0.11231    0.15348    0.22622
 23 O    -0.00000    0.01265   -0.04675
 24 O     0.00000   -0.00272    0.76535
 25 Mo    0.00000   -0.00260   -3.10743
 26 Mo    0.00000   -0.00217    2.35924
 27 O     2.47624   -0.00055   -0.41150
 28 O    -2.47624   -0.00055   -0.41150
 29 O    -0.00000    0.00653    2.29918
 30 O     0.00000   -0.01760   -3.01384
 31 Mo   -0.00000    0.25886   -0.09184
 32 Mo    0.00000   -0.01173    0.02065
 33 O     2.61371   -0.03241   -0.25436
 34 O    -2.61371   -0.03241   -0.25436
 35 O    -0.00000    0.03257    2.21790
 36 O     0.00000   -0.04142    0.03773
 37 Mo   -0.00000    0.13135   -0.08905
 38 Mo   -0.00000    0.00811   -0.01957
 39 O    -0.01114   -0.00891    0.03532
 40 O     0.01114   -0.00891    0.03532
 41 O    -0.00000    0.04126   -0.00667
 42 O     0.00000   -0.01632   -0.00921
 43 Mo    0.00000   -0.00911    0.07184
 44 Mo   -0.00000    0.16384   -1.06893
 45 O    -0.22894   -0.17402    0.22294
 46 O     0.22894   -0.17402    0.22294
 47 O     0.00000   -0.07594    0.02358
 48 O     0.00000   -0.00211    0.75969
 49 Mo   -0.00000    0.01597   -3.09232
 50 Mo   -0.00000    0.00413    2.34129
 51 O     2.47071    0.00020   -0.41294
 52 O    -2.47071    0.00020   -0.41294
 53 O    -0.00000    0.01781    2.31107
 54 O    -0.00000    0.00605   -3.01003
 55 Mo    0.00000   -0.02940    0.12902
 56 Mo    0.00000   -0.01653   -0.04372
 57 O     2.60324    0.02531   -0.26549
 58 O    -2.60324    0.02531   -0.26549
 59 O     0.00000   -0.07552    2.43053
 60 O     0.00000    0.00508    0.01722
 61 Mo    0.00000   -0.00625    0.00199
 62 Mo    0.00000    0.00231   -0.02024
 63 O     0.00159    0.00267    0.00106
 64 O    -0.00159    0.00267    0.00106
 65 O    -0.00000    0.09006   -0.10350
 66 O     0.00000    0.00160    0.03109
 67 Mo   -0.00000    0.07244    0.01052
 68 Mo    0.00000   -0.09715    0.08985
 69 O     0.19631    0.15116   -0.20418
 70 O    -0.19631    0.15116   -0.20418
 71 O     0.00000   -0.03105   -0.01996
 72 N     0.00000   -1.39164   -0.13281
 73 N    -0.00000    0.77802    1.53292
 74 O    -0.00000    0.21262   -0.12848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.631152   26.725241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.027494   27.745021    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.433821   24.606557    ( 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  14:53:16  -2.14   +inf  -637.045860    3      1      
iter:   2  14:55:33  -2.88  -3.20  -637.075003    3      1      
iter:   3  14:57:52  -3.30  -2.76  -637.056196    3      1      
iter:   4  15:00:11  -3.64  -3.05  -637.039925    3      1      
iter:   5  15:02:26  -3.75  -3.39  -637.037375    3      1      
iter:   6  15:04:42  -3.96  -3.49  -637.037961    2      1      
iter:   7  15:07:02  -4.29  -3.77  -637.036589    3      1      
iter:   8  15:09:20  -4.35  -3.75  -637.037594    3      1      
iter:   9  15:11:35  -4.62  -3.86  -637.036531    3      1      
iter:  10  15:13:52  -5.06  -3.94  -637.036916    3      1      
iter:  11  15:16:10  -5.36  -3.83  -637.037290    3      1      
iter:  12  15:18:28  -5.68  -4.06  -637.036800    2      1      
iter:  13  15:20:37  -5.81  -4.39  -637.036833    2      1      
iter:  14  15:22:50  -6.00  -4.43  -637.036702    2      1      
iter:  15  15:25:05  -6.31  -4.34  -637.036949    2      1      
iter:  16  15:27:21  -6.31  -4.42  -637.037027    3      1      
iter:  17  15:29:37  -6.74  -4.30  -637.036679    2      1      
iter:  18  15:31:54  -6.97  -4.45  -637.036945    2      1      
iter:  19  15:34:01  -6.92  -4.62  -637.036881    2      1      
iter:  20  15:36:09  -6.87  -4.77  -637.036915    2      1      
iter:  21  15:38:17  -6.99  -4.83  -637.036815    2      1      
iter:  22  15:40:25  -7.31  -5.02  -637.036810    2      1      
iter:  23  15:42:33  -7.67  -5.01  -637.036966    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239914, -42.754113, -0.357559) |e|*Ang

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

Kinetic:       +218.906595
Potential:     -429.375872
External:        +0.000000
XC:            -438.803823
Entropy (-ST):   -1.245235
Local:          +12.858751
--------------------------
Free energy:   -637.659584
Extrapolated:  -637.036966

Fermi level: -5.20151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07197    0.04777
  0   319     -5.01732    0.03041
  0   320     -5.01608    0.03008
  0   321     -4.99870    0.02584

  1   318     -5.31773    0.33855
  1   319     -5.29755    0.32143
  1   320     -5.27738    0.30270
  1   321     -5.21781    0.24030



Forces in eV/Ang:
  0 O    -0.00000    0.00681    0.77395
  1 Mo    0.00000   -0.02160   -3.07389
  2 Mo    0.00000   -0.00337    2.34885
  3 O     2.47145    0.00124   -0.41029
  4 O    -2.47145    0.00124   -0.41029
  5 O     0.00000   -0.01733    2.31789
  6 O     0.00000    0.00124   -3.03597
  7 Mo    0.00000   -0.18070   -0.17474
  8 Mo   -0.00000    0.05395   -0.16662
  9 O     2.62330    0.01904   -0.23537
 10 O    -2.62330    0.01904   -0.23537
 11 O     0.00000   -0.03199    2.20139
 12 O    -0.00000    0.02184    0.01168
 13 Mo    0.00000   -0.16853   -0.02955
 14 Mo    0.00000   -0.00349   -0.02053
 15 O    -0.01459    0.01626    0.03643
 16 O     0.01459    0.01626    0.03643
 17 O     0.00000   -0.04216    0.62273
 18 O     0.00000   -0.01284   -0.04465
 19 Mo   -0.00000    0.01927    0.05001
 20 Mo    0.00000   -0.01460   -1.45155
 21 O    -0.11350    0.15300    0.22413
 22 O     0.11350    0.15300    0.22413
 23 O    -0.00000    0.01030   -0.05078
 24 O     0.00000   -0.00268    0.76630
 25 Mo    0.00000   -0.00303   -3.10825
 26 Mo    0.00000   -0.00219    2.35888
 27 O     2.47555   -0.00056   -0.41162
 28 O    -2.47555   -0.00056   -0.41162
 29 O    -0.00000    0.00656    2.29932
 30 O     0.00000   -0.01759   -3.01444
 31 Mo   -0.00000    0.25890   -0.09237
 32 Mo    0.00000   -0.01148    0.01933
 33 O     2.61363   -0.03235   -0.25450
 34 O    -2.61363   -0.03235   -0.25450
 35 O    -0.00000    0.03244    2.21796
 36 O     0.00000   -0.04143    0.03880
 37 Mo   -0.00000    0.11944   -0.09411
 38 Mo   -0.00000    0.00830   -0.02010
 39 O    -0.01090   -0.00845    0.03594
 40 O     0.01090   -0.00845    0.03594
 41 O    -0.00000    0.04489    0.02946
 42 O     0.00000   -0.01679   -0.01098
 43 Mo    0.00000   -0.00477    0.07305
 44 Mo   -0.00000    0.31700   -0.56785
 45 O    -0.24345   -0.16152    0.23761
 46 O     0.24345   -0.16152    0.23761
 47 O     0.00000   -0.07565    0.01800
 48 O     0.00000   -0.00216    0.76060
 49 Mo   -0.00000    0.01615   -3.09335
 50 Mo   -0.00000    0.00415    2.34091
 51 O     2.47001    0.00020   -0.41303
 52 O    -2.47001    0.00020   -0.41303
 53 O    -0.00000    0.01768    2.31091
 54 O    -0.00000    0.00602   -3.01056
 55 Mo    0.00000   -0.02946    0.12826
 56 Mo    0.00000   -0.01706   -0.04539
 57 O     2.60331    0.02537   -0.26563
 58 O    -2.60331    0.02537   -0.26563
 59 O     0.00000   -0.07547    2.43087
 60 O     0.00000    0.00402    0.01842
 61 Mo    0.00000    0.00019    0.00374
 62 Mo    0.00000    0.00239   -0.02064
 63 O     0.00192    0.00254    0.00135
 64 O    -0.00192    0.00254    0.00135
 65 O    -0.00000    0.09678   -0.10629
 66 O     0.00000    0.00324    0.02994
 67 Mo   -0.00000    0.07308    0.02336
 68 Mo    0.00000   -0.11928    0.09569
 69 O     0.21670    0.16200   -0.23949
 70 O    -0.21670    0.16200   -0.23949
 71 O     0.00000   -0.03471   -0.02801
 72 N     0.00000   -1.40495   -0.33542
 73 N    -0.00000    0.82740    1.55630
 74 O     0.00000   -0.01622   -0.43557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.591951   26.733195    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.026229   27.736441    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.462526   24.609560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:03  -2.19   +inf  -637.083232    3      1      
iter:   2  15:52:20  -2.74  -2.85  -637.679661    2      1      
iter:   3  15:54:36  -3.12  -2.24  -637.074151    3      1      
iter:   4  15:56:45  -3.55  -3.26  -637.070343    3      1      
iter:   5  15:59:01  -3.73  -3.56  -637.067199    3      1      
iter:   6  16:01:21  -3.92  -3.45  -637.068355    2      1      
iter:   7  16:03:38  -4.27  -3.78  -637.067600    3      1      
iter:   8  16:05:57  -4.39  -3.79  -637.067173    3      1      
iter:   9  16:08:16  -4.61  -3.97  -637.068574    3      1      
iter:  10  16:10:33  -5.10  -3.83  -637.066860    2      1      
iter:  11  16:12:52  -5.39  -3.80  -637.067422    2      1      
iter:  12  16:15:09  -5.57  -4.32  -637.067665    2      1      
iter:  13  16:17:26  -5.90  -4.30  -637.067453    2      1      
iter:  14  16:19:43  -6.05  -4.29  -637.067384    2      1      
iter:  15  16:22:02  -6.21  -4.46  -637.067581    2      1      
iter:  16  16:24:10  -6.48  -4.67  -637.067236    2      1      
iter:  17  16:26:26  -6.77  -4.39  -637.067502    2      1      
iter:  18  16:28:44  -7.16  -4.95  -637.067506    2      1      
iter:  19  16:30:52  -7.15  -5.06  -637.067481    2      1      
iter:  20  16:33:01  -7.07  -5.13  -637.067493    2      1      
iter:  21  16:35:10  -7.59  -5.14  -637.067512    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240079, -42.759198, -0.369041) |e|*Ang

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

Kinetic:       +217.683769
Potential:     -428.391154
External:        +0.000000
XC:            -438.613067
Entropy (-ST):   -1.245617
Local:          +12.875749
--------------------------
Free energy:   -637.690321
Extrapolated:  -637.067512

Fermi level: -5.21226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08316    0.04793
  0   319     -5.02797    0.03038
  0   320     -5.02747    0.03025
  0   321     -5.01045    0.02607

  1   318     -5.32828    0.33838
  1   319     -5.30854    0.32164
  1   320     -5.28755    0.30214
  1   321     -5.22891    0.24068



Forces in eV/Ang:
  0 O    -0.00000    0.00679    0.77365
  1 Mo    0.00000   -0.02139   -3.07424
  2 Mo    0.00000   -0.00337    2.34897
  3 O     2.47229    0.00124   -0.41030
  4 O    -2.47229    0.00124   -0.41030
  5 O     0.00000   -0.01730    2.31850
  6 O     0.00000    0.00122   -3.03577
  7 Mo    0.00000   -0.18059   -0.17446
  8 Mo   -0.00000    0.05404   -0.16696
  9 O     2.62359    0.01905   -0.23502
 10 O    -2.62359    0.01905   -0.23502
 11 O     0.00000   -0.03196    2.20111
 12 O    -0.00000    0.02357    0.01289
 13 Mo    0.00000   -0.16916   -0.02990
 14 Mo    0.00000   -0.00341   -0.01894
 15 O    -0.01489    0.01596    0.03648
 16 O     0.01489    0.01596    0.03648
 17 O     0.00000   -0.03835    0.62450
 18 O     0.00000   -0.01205   -0.04520
 19 Mo   -0.00000    0.01924    0.05634
 20 Mo    0.00000   -0.02763   -1.44015
 21 O    -0.11504    0.15224    0.22373
 22 O     0.11504    0.15224    0.22373
 23 O    -0.00000    0.00786   -0.05443
 24 O     0.00000   -0.00264    0.76621
 25 Mo    0.00000   -0.00335   -3.10859
 26 Mo    0.00000   -0.00219    2.35898
 27 O     2.47641   -0.00054   -0.41164
 28 O    -2.47641   -0.00054   -0.41164
 29 O    -0.00000    0.00661    2.30003
 30 O     0.00000   -0.01768   -3.01425
 31 Mo   -0.00000    0.25887   -0.09186
 32 Mo    0.00000   -0.01129    0.01934
 33 O     2.61392   -0.03230   -0.25419
 34 O    -2.61392   -0.03230   -0.25419
 35 O    -0.00000    0.03231    2.21807
 36 O     0.00000   -0.04137    0.03967
 37 Mo   -0.00000    0.11037   -0.09651
 38 Mo   -0.00000    0.00828   -0.01832
 39 O    -0.01102   -0.00818    0.03655
 40 O     0.01102   -0.00818    0.03655
 41 O    -0.00000    0.04659    0.05659
 42 O     0.00000   -0.01751   -0.01308
 43 Mo    0.00000   -0.00205    0.07339
 44 Mo   -0.00000    0.45182   -0.19376
 45 O    -0.25483   -0.15170    0.24656
 46 O     0.25483   -0.15170    0.24656
 47 O     0.00000   -0.07379    0.01279
 48 O     0.00000   -0.00220    0.76046
 49 Mo   -0.00000    0.01629   -3.09386
 50 Mo   -0.00000    0.00414    2.34098
 51 O     2.47085    0.00019   -0.41303
 52 O    -2.47085    0.00019   -0.41303
 53 O    -0.00000    0.01761    2.31143
 54 O    -0.00000    0.00609   -3.01033
 55 Mo    0.00000   -0.02952    0.12847
 56 Mo    0.00000   -0.01746   -0.04578
 57 O     2.60370    0.02542   -0.26530
 58 O    -2.60370    0.02542   -0.26530
 59 O     0.00000   -0.07542    2.43124
 60 O     0.00000    0.00305    0.01957
 61 Mo   -0.00000    0.00523    0.00634
 62 Mo    0.00000    0.00260   -0.01941
 63 O     0.00170    0.00263    0.00151
 64 O    -0.00170    0.00263    0.00151
 65 O    -0.00000    0.10149   -0.10820
 66 O     0.00000    0.00469    0.02861
 67 Mo   -0.00000    0.07375    0.03513
 68 Mo    0.00000   -0.13661    0.10244
 69 O     0.23090    0.16979   -0.26661
 70 O    -0.23090    0.16979   -0.26661
 71 O     0.00000   -0.03814   -0.03474
 72 N     0.00000   -1.47726   -0.56202
 73 N    -0.00000    0.86893    1.70741
 74 O     0.00000   -0.20493   -0.67195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.552600   26.740375    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.025959   27.726893    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.484995   24.608514    ( 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  16:44:23  -2.23   +inf  -637.098286    3      1      
iter:   2  16:46:39  -2.88  -3.34  -637.126720    3      1      
iter:   3  16:48:55  -3.28  -2.78  -637.101721    3      1      
iter:   4  16:51:10  -3.61  -3.37  -637.098202    3      1      
iter:   5  16:53:24  -3.82  -3.66  -637.097040    3      1      
iter:   6  16:55:39  -3.99  -3.64  -637.097821    2      1      
iter:   7  16:57:54  -4.28  -3.91  -637.096787    3      1      
iter:   8  17:00:03  -4.41  -3.93  -637.097680    3      1      
iter:   9  17:02:20  -4.82  -4.05  -637.097069    2      1      
iter:  10  17:04:36  -5.21  -4.14  -637.097178    3      1      
iter:  11  17:06:53  -5.43  -3.97  -637.097415    2      1      
iter:  12  17:09:07  -5.70  -4.34  -637.097068    2      1      
iter:  13  17:11:22  -5.94  -4.36  -637.097247    2      1      
iter:  14  17:13:36  -6.13  -4.57  -637.097173    2      1      
iter:  15  17:15:51  -6.48  -4.61  -637.097354    2      1      
iter:  16  17:18:06  -6.48  -4.57  -637.097450    2      1      
iter:  17  17:20:22  -6.89  -4.33  -637.097172    2      1      
iter:  18  17:22:37  -7.26  -4.81  -637.097310    2      1      
iter:  19  17:24:46  -7.00  -4.79  -637.097209    2      1      
iter:  20  17:26:55  -7.20  -5.15  -637.097231    2      1      
iter:  21  17:29:05  -7.63  -5.37  -637.097196    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240174, -42.763172, -0.373857) |e|*Ang

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

Kinetic:       +216.785020
Potential:     -427.681457
External:        +0.000000
XC:            -438.461221
Entropy (-ST):   -1.245820
Local:          +12.883372
--------------------------
Free energy:   -637.720107
Extrapolated:  -637.097196

Fermi level: -5.21666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08773    0.04800
  0   319     -5.03261    0.03044
  0   320     -5.03226    0.03035
  0   321     -5.01550    0.02622

  1   318     -5.33253    0.33827
  1   319     -5.31301    0.32170
  1   320     -5.29162    0.30183
  1   321     -5.23343    0.24081



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.77373
  1 Mo    0.00000   -0.02122   -3.07381
  2 Mo    0.00000   -0.00338    2.34951
  3 O     2.47269    0.00126   -0.41005
  4 O    -2.47269    0.00126   -0.41005
  5 O     0.00000   -0.01727    2.31903
  6 O     0.00000    0.00119   -3.03524
  7 Mo    0.00000   -0.18057   -0.17370
  8 Mo   -0.00000    0.05405   -0.16699
  9 O     2.62371    0.01907   -0.23461
 10 O    -2.62371    0.01907   -0.23461
 11 O     0.00000   -0.03194    2.20115
 12 O    -0.00000    0.02484    0.01405
 13 Mo    0.00000   -0.16958   -0.03035
 14 Mo    0.00000   -0.00346   -0.01814
 15 O    -0.01508    0.01576    0.03666
 16 O     0.01508    0.01576    0.03666
 17 O     0.00000   -0.03606    0.62525
 18 O     0.00000   -0.01161   -0.04549
 19 Mo   -0.00000    0.01935    0.05948
 20 Mo    0.00000   -0.03725   -1.43169
 21 O    -0.11567    0.15182    0.22243
 22 O     0.11567    0.15182    0.22243
 23 O    -0.00000    0.00710   -0.05763
 24 O     0.00000   -0.00262    0.76643
 25 Mo    0.00000   -0.00361   -3.10816
 26 Mo    0.00000   -0.00220    2.35952
 27 O     2.47683   -0.00056   -0.41141
 28 O    -2.47683   -0.00056   -0.41141
 29 O    -0.00000    0.00663    2.30063
 30 O     0.00000   -0.01774   -3.01371
 31 Mo   -0.00000    0.25887   -0.09091
 32 Mo    0.00000   -0.01112    0.01961
 33 O     2.61405   -0.03229   -0.25380
 34 O    -2.61405   -0.03229   -0.25380
 35 O    -0.00000    0.03221    2.21851
 36 O     0.00000   -0.04133    0.04051
 37 Mo   -0.00000    0.10400   -0.09859
 38 Mo   -0.00000    0.00840   -0.01751
 39 O    -0.01112   -0.00795    0.03704
 40 O     0.01112   -0.00795    0.03704
 41 O    -0.00000    0.04830    0.07240
 42 O     0.00000   -0.01785   -0.01419
 43 Mo    0.00000    0.00007    0.07464
 44 Mo   -0.00000    0.53100   -0.04377
 45 O    -0.26146   -0.14697    0.25532
 46 O     0.26146   -0.14697    0.25532
 47 O     0.00000   -0.07397    0.01098
 48 O     0.00000   -0.00222    0.76066
 49 Mo   -0.00000    0.01640   -3.09354
 50 Mo   -0.00000    0.00415    2.34150
 51 O     2.47126    0.00019   -0.41278
 52 O    -2.47126    0.00019   -0.41278
 53 O    -0.00000    0.01755    2.31193
 54 O    -0.00000    0.00615   -3.00976
 55 Mo    0.00000   -0.02954    0.12923
 56 Mo    0.00000   -0.01773   -0.04573
 57 O     2.60393    0.02548   -0.26492
 58 O    -2.60393    0.02548   -0.26492
 59 O     0.00000   -0.07535    2.43179
 60 O     0.00000    0.00237    0.02061
 61 Mo   -0.00000    0.00838    0.00852
 62 Mo    0.00000    0.00272   -0.01882
 63 O     0.00154    0.00265    0.00180
 64 O    -0.00154    0.00265    0.00180
 65 O    -0.00000    0.10542   -0.10952
 66 O     0.00000    0.00572    0.02791
 67 Mo   -0.00000    0.07527    0.04211
 68 Mo    0.00000   -0.14830    0.10435
 69 O     0.24674    0.17884   -0.28966
 70 O    -0.24674    0.17884   -0.28966
 71 O     0.00000   -0.04098   -0.03973
 72 N     0.00000   -1.31589   -0.53471
 73 N    -0.00000    0.81820    1.52287
 74 O     0.00000   -0.33765   -0.63448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.513115   26.746770    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.026716   27.715804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.500767   24.605322    ( 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  17:43:01  -2.25   +inf  -637.140857    3      1      
iter:   2  17:45:17  -2.82  -3.03  -637.378302    3      1      
iter:   3  17:47:32  -3.21  -2.37  -637.129932    3      1      
iter:   4  17:49:46  -3.57  -3.39  -637.128066    3      1      
iter:   5  17:52:01  -3.85  -3.75  -637.126583    3      1      
iter:   6  17:54:17  -3.91  -3.72  -637.127003    3      1      
iter:   7  17:56:33  -4.20  -3.94  -637.126341    2      1      
iter:   8  17:58:49  -4.44  -3.95  -637.126946    3      1      
iter:   9  18:01:04  -4.79  -4.17  -637.126733    2      1      
iter:  10  18:03:19  -5.19  -4.22  -637.126663    3      1      
iter:  11  18:05:34  -5.40  -3.98  -637.126712    3      1      
iter:  12  18:07:45  -5.64  -4.38  -637.126208    2      1      
iter:  13  18:09:56  -5.95  -4.16  -637.126771    2      1      
iter:  14  18:12:12  -6.30  -4.49  -637.126606    2      1      
iter:  15  18:14:28  -6.41  -4.73  -637.126720    2      1      
iter:  16  18:16:46  -6.61  -4.80  -637.126710    2      1      
iter:  17  18:19:01  -6.87  -4.65  -637.126567    2      1      
iter:  18  18:21:16  -6.90  -4.73  -637.126672    2      1      
iter:  19  18:23:33  -7.30  -4.99  -637.126570    2      1      
iter:  20  18:25:41  -7.68  -5.05  -637.126626    2      1      

Converged after 20 iterations.

Dipole moment: (-59.240235, -42.765750, -0.373767) |e|*Ang

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

Kinetic:       +216.052533
Potential:     -427.110442
External:        +0.000000
XC:            -438.328850
Entropy (-ST):   -1.245831
Local:          +12.883049
--------------------------
Free energy:   -637.749542
Extrapolated:  -637.126626

Fermi level: -5.21675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08776    0.04797
  0   319     -5.03332    0.03061
  0   320     -5.03224    0.03032
  0   321     -5.01594    0.02630

  1   318     -5.33261    0.33826
  1   319     -5.31311    0.32171
  1   320     -5.29166    0.30177
  1   321     -5.23342    0.24070



Forces in eV/Ang:
  0 O    -0.00000    0.00677    0.77369
  1 Mo    0.00000   -0.02110   -3.07445
  2 Mo    0.00000   -0.00338    2.34887
  3 O     2.47237    0.00127   -0.41030
  4 O    -2.47237    0.00127   -0.41030
  5 O     0.00000   -0.01724    2.31897
  6 O     0.00000    0.00117   -3.03567
  7 Mo    0.00000   -0.18057   -0.17380
  8 Mo   -0.00000    0.05406   -0.16750
  9 O     2.62383    0.01907   -0.23467
 10 O    -2.62383    0.01907   -0.23467
 11 O     0.00000   -0.03189    2.20103
 12 O    -0.00000    0.02567    0.01457
 13 Mo    0.00000   -0.16988   -0.03078
 14 Mo    0.00000   -0.00350   -0.01749
 15 O    -0.01511    0.01572    0.03668
 16 O     0.01511    0.01572    0.03668
 17 O     0.00000   -0.03415    0.62590
 18 O     0.00000   -0.01137   -0.04571
 19 Mo   -0.00000    0.01953    0.06122
 20 Mo    0.00000   -0.04459   -1.42706
 21 O    -0.11602    0.15142    0.22189
 22 O     0.11602    0.15142    0.22189
 23 O    -0.00000    0.00624   -0.05952
 24 O     0.00000   -0.00259    0.76647
 25 Mo    0.00000   -0.00379   -3.10880
 26 Mo    0.00000   -0.00221    2.35887
 27 O     2.47652   -0.00056   -0.41167
 28 O    -2.47652   -0.00056   -0.41167
 29 O    -0.00000    0.00665    2.30063
 30 O     0.00000   -0.01772   -3.01414
 31 Mo   -0.00000    0.25888   -0.09089
 32 Mo    0.00000   -0.01098    0.01934
 33 O     2.61418   -0.03226   -0.25386
 34 O    -2.61418   -0.03226   -0.25386
 35 O    -0.00000    0.03215    2.21861
 36 O     0.00000   -0.04130    0.04079
 37 Mo   -0.00000    0.09991   -0.09972
 38 Mo   -0.00000    0.00848   -0.01694
 39 O    -0.01114   -0.00784    0.03736
 40 O     0.01114   -0.00784    0.03736
 41 O    -0.00000    0.04937    0.08119
 42 O     0.00000   -0.01798   -0.01498
 43 Mo    0.00000    0.00091    0.07436
 44 Mo   -0.00000    0.56916   -0.04127
 45 O    -0.26551   -0.14503    0.25991
 46 O     0.26551   -0.14503    0.25991
 47 O     0.00000   -0.07468    0.00988
 48 O     0.00000   -0.00223    0.76071
 49 Mo   -0.00000    0.01647   -3.09425
 50 Mo   -0.00000    0.00416    2.34084
 51 O     2.47095    0.00019   -0.41303
 52 O    -2.47095    0.00019   -0.41303
 53 O    -0.00000    0.01750    2.31184
 54 O    -0.00000    0.00614   -3.01017
 55 Mo    0.00000   -0.02955    0.12914
 56 Mo    0.00000   -0.01791   -0.04618
 57 O     2.60411    0.02552   -0.26502
 58 O    -2.60411    0.02552   -0.26502
 59 O     0.00000   -0.07531    2.43195
 60 O     0.00000    0.00199    0.02101
 61 Mo   -0.00000    0.01026    0.01025
 62 Mo    0.00000    0.00276   -0.01836
 63 O     0.00154    0.00261    0.00195
 64 O    -0.00154    0.00261    0.00195
 65 O    -0.00000    0.10791   -0.11084
 66 O     0.00000    0.00638    0.02739
 67 Mo   -0.00000    0.07758    0.04471
 68 Mo    0.00000   -0.15638    0.10523
 69 O     0.25926    0.18741   -0.30703
 70 O    -0.25926    0.18741   -0.30703
 71 O     0.00000   -0.04278   -0.04281
 72 N     0.00000   -1.14404   -0.26051
 73 N    -0.00000    0.67333    1.11293
 74 O     0.00000   -0.44972   -0.51249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.473630   26.753169    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.027516   27.704051    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.514674   24.601700    ( 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  18:33:17  -2.24   +inf  -637.166139    4      1      
iter:   2  18:35:31  -2.81  -3.02  -637.381027    3      1      
iter:   3  18:37:40  -3.20  -2.39  -637.159613    3      1      
iter:   4  18:39:54  -3.55  -3.16  -637.152388    3      1      
iter:   5  18:42:10  -3.85  -3.76  -637.150992    3      1      
iter:   6  18:44:24  -3.90  -3.74  -637.151137    3      1      
iter:   7  18:46:39  -4.16  -3.89  -637.150287    3      1      
iter:   8  18:48:54  -4.39  -3.85  -637.151494    2      1      
iter:   9  18:51:08  -4.77  -3.89  -637.150414    3      1      
iter:  10  18:53:23  -5.10  -3.87  -637.150717    3      1      
iter:  11  18:55:39  -5.49  -4.16  -637.151016    3      1      
iter:  12  18:57:53  -5.34  -4.15  -637.150698    2      1      
iter:  13  19:00:05  -5.95  -4.48  -637.150758    2      1      
iter:  14  19:02:19  -6.22  -4.47  -637.150767    2      1      
iter:  15  19:04:34  -6.49  -4.67  -637.150208    2      1      
iter:  16  19:06:49  -6.55  -4.14  -637.150850    2      1      
iter:  17  19:09:01  -7.03  -4.55  -637.150654    2      1      
iter:  18  19:11:15  -7.16  -4.94  -637.150616    2      1      
iter:  19  19:13:31  -7.36  -5.00  -637.150611    2      1      
iter:  20  19:15:39  -7.36  -5.14  -637.150642    2      1      
iter:  21  19:17:47  -7.49  -5.43  -637.150581    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240275, -42.767834, -0.372742) |e|*Ang

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

Kinetic:       +215.233227
Potential:     -426.467899
External:        +0.000000
XC:            -438.175428
Entropy (-ST):   -1.245977
Local:          +12.882506
--------------------------
Free energy:   -637.773570
Extrapolated:  -637.150581

Fermi level: -5.21549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08667    0.04803
  0   319     -5.03258    0.03074
  0   320     -5.03092    0.03031
  0   321     -5.01494    0.02636

  1   318     -5.33121    0.33814
  1   319     -5.31189    0.32174
  1   320     -5.29015    0.30153
  1   321     -5.23231    0.24086



Forces in eV/Ang:
  0 O    -0.00000    0.00677    0.77375
  1 Mo    0.00000   -0.02100   -3.07376
  2 Mo    0.00000   -0.00338    2.34979
  3 O     2.47283    0.00128   -0.41006
  4 O    -2.47283    0.00128   -0.41006
  5 O     0.00000   -0.01722    2.31926
  6 O     0.00000    0.00119   -3.03522
  7 Mo    0.00000   -0.18051   -0.17370
  8 Mo   -0.00000    0.05404   -0.16762
  9 O     2.62385    0.01912   -0.23450
 10 O    -2.62385    0.01912   -0.23450
 11 O     0.00000   -0.03186    2.20076
 12 O    -0.00000    0.02632    0.01514
 13 Mo    0.00000   -0.17010   -0.03125
 14 Mo    0.00000   -0.00359   -0.01712
 15 O    -0.01504    0.01554    0.03667
 16 O     0.01504    0.01554    0.03667
 17 O     0.00000   -0.03275    0.62649
 18 O     0.00000   -0.01118   -0.04597
 19 Mo   -0.00000    0.01978    0.06223
 20 Mo    0.00000   -0.05110   -1.42329
 21 O    -0.11639    0.15116    0.22128
 22 O     0.11639    0.15116    0.22128
 23 O    -0.00000    0.00574   -0.06120
 24 O     0.00000   -0.00258    0.76661
 25 Mo    0.00000   -0.00394   -3.10808
 26 Mo    0.00000   -0.00222    2.35980
 27 O     2.47700   -0.00057   -0.41143
 28 O    -2.47700   -0.00057   -0.41143
 29 O    -0.00000    0.00665    2.30097
 30 O     0.00000   -0.01780   -3.01363
 31 Mo   -0.00000    0.25888   -0.09068
 32 Mo    0.00000   -0.01088    0.01945
 33 O     2.61421   -0.03228   -0.25377
 34 O    -2.61421   -0.03228   -0.25377
 35 O    -0.00000    0.03212    2.21858
 36 O     0.00000   -0.04123    0.04112
 37 Mo   -0.00000    0.09634   -0.10071
 38 Mo   -0.00000    0.00858   -0.01649
 39 O    -0.01128   -0.00772    0.03745
 40 O     0.01128   -0.00772    0.03745
 41 O    -0.00000    0.05061    0.08762
 42 O     0.00000   -0.01820   -0.01577
 43 Mo    0.00000    0.00149    0.07380
 44 Mo   -0.00000    0.59570   -0.06851
 45 O    -0.26864   -0.14390    0.26383
 46 O     0.26864   -0.14390    0.26383
 47 O     0.00000   -0.07551    0.00899
 48 O     0.00000   -0.00224    0.76083
 49 Mo   -0.00000    0.01652   -3.09363
 50 Mo   -0.00000    0.00416    2.34174
 51 O     2.47141    0.00020   -0.41278
 52 O    -2.47141    0.00020   -0.41278
 53 O    -0.00000    0.01746    2.31206
 54 O    -0.00000    0.00618   -3.00971
 55 Mo    0.00000   -0.02959    0.12920
 56 Mo    0.00000   -0.01804   -0.04625
 57 O     2.60424    0.02552   -0.26489
 58 O    -2.60424    0.02552   -0.26489
 59 O     0.00000   -0.07530    2.43209
 60 O     0.00000    0.00167    0.02154
 61 Mo   -0.00000    0.01182    0.01181
 62 Mo    0.00000    0.00286   -0.01801
 63 O     0.00141    0.00271    0.00188
 64 O    -0.00141    0.00271    0.00188
 65 O    -0.00000    0.11026   -0.11213
 66 O     0.00000    0.00705    0.02671
 67 Mo   -0.00000    0.07998    0.04660
 68 Mo    0.00000   -0.16283    0.10515
 69 O     0.27171    0.19573   -0.32315
 70 O    -0.27171    0.19573   -0.32315
 71 O     0.00000   -0.04455   -0.04571
 72 N     0.00000   -0.86934    0.09726
 73 N    -0.00000    0.44045    0.68031
 74 O     0.00000   -0.51185   -0.39902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.434219   26.760006    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.029364   27.691037    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.522532   24.597825    ( 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  19:23:35  -2.24   +inf  -637.209734    4      1      
iter:   2  19:25:50  -2.72  -2.84  -637.842052    3      1      
iter:   3  19:28:05  -3.13  -2.17  -637.180704    3      1      
iter:   4  19:30:20  -3.50  -3.18  -637.174524    3      1      
iter:   5  19:32:33  -3.85  -3.71  -637.173035    3      1      
iter:   6  19:34:48  -3.88  -3.77  -637.172366    3      1      
iter:   7  19:37:03  -4.06  -3.85  -637.171720    3      1      
iter:   8  19:39:19  -4.40  -3.82  -637.172645    2      1      
iter:   9  19:41:35  -4.77  -3.98  -637.171814    3      1      
iter:  10  19:43:49  -5.16  -4.11  -637.172188    2      1      
iter:  11  19:46:03  -5.40  -4.22  -637.172359    3      1      
iter:  12  19:48:11  -5.51  -4.15  -637.171876    2      1      
iter:  13  19:50:27  -5.84  -4.27  -637.171962    3      1      
iter:  14  19:52:43  -6.31  -4.59  -637.172350    2      1      
iter:  15  19:54:59  -6.55  -4.29  -637.171887    2      1      
iter:  16  19:57:15  -6.55  -4.53  -637.172025    2      1      
iter:  17  19:59:31  -6.77  -4.95  -637.172025    2      1      
iter:  18  20:01:42  -7.13  -5.12  -637.171973    2      1      
iter:  19  20:03:51  -7.64  -5.11  -637.172026    2      1      

Converged after 19 iterations.

Dipole moment: (-59.240291, -42.768898, -0.368487) |e|*Ang

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

Kinetic:       +214.514050
Potential:     -425.909844
External:        +0.000000
XC:            -438.030673
Entropy (-ST):   -1.245827
Local:          +12.877355
--------------------------
Free energy:   -637.794940
Extrapolated:  -637.172026

Fermi level: -5.21173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08257    0.04791
  0   319     -5.02936    0.03089
  0   320     -5.02706    0.03028
  0   321     -5.01128    0.02638

  1   318     -5.32750    0.33819
  1   319     -5.30797    0.32160
  1   320     -5.28658    0.30172
  1   321     -5.22829    0.24059



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.77388
  1 Mo    0.00000   -0.02093   -3.07412
  2 Mo    0.00000   -0.00337    2.34928
  3 O     2.47221    0.00130   -0.41023
  4 O    -2.47221    0.00130   -0.41023
  5 O     0.00000   -0.01718    2.31873
  6 O     0.00000    0.00117   -3.03573
  7 Mo    0.00000   -0.18052   -0.17413
  8 Mo   -0.00000    0.05405   -0.16822
  9 O     2.62374    0.01913   -0.23468
 10 O    -2.62374    0.01913   -0.23468
 11 O     0.00000   -0.03179    2.20061
 12 O    -0.00000    0.02669    0.01523
 13 Mo    0.00000   -0.17027   -0.03171
 14 Mo    0.00000   -0.00357   -0.01684
 15 O    -0.01492    0.01556    0.03675
 16 O     0.01492    0.01556    0.03675
 17 O     0.00000   -0.03191    0.62701
 18 O     0.00000   -0.01104   -0.04570
 19 Mo   -0.00000    0.02004    0.06176
 20 Mo    0.00000   -0.05515   -1.42234
 21 O    -0.11609    0.15099    0.22026
 22 O     0.11609    0.15099    0.22026
 23 O    -0.00000    0.00566   -0.06206
 24 O     0.00000   -0.00256    0.76678
 25 Mo    0.00000   -0.00403   -3.10846
 26 Mo    0.00000   -0.00224    2.35926
 27 O     2.47635   -0.00056   -0.41161
 28 O    -2.47635   -0.00056   -0.41161
 29 O    -0.00000    0.00666    2.30046
 30 O     0.00000   -0.01774   -3.01420
 31 Mo   -0.00000    0.25889   -0.09108
 32 Mo    0.00000   -0.01080    0.01900
 33 O     2.61410   -0.03226   -0.25394
 34 O    -2.61410   -0.03226   -0.25394
 35 O    -0.00000    0.03211    2.21871
 36 O     0.00000   -0.04120    0.04111
 37 Mo   -0.00000    0.09462   -0.10137
 38 Mo   -0.00000    0.00862   -0.01655
 39 O    -0.01122   -0.00762    0.03768
 40 O     0.01122   -0.00762    0.03768
 41 O    -0.00000    0.05142    0.08939
 42 O     0.00000   -0.01847   -0.01566
 43 Mo    0.00000    0.00146    0.07300
 44 Mo   -0.00000    0.59126   -0.15938
 45 O    -0.26913   -0.14458    0.26509
 46 O     0.26913   -0.14458    0.26509
 47 O     0.00000   -0.07716    0.00919
 48 O     0.00000   -0.00226    0.76101
 49 Mo   -0.00000    0.01654   -3.09403
 50 Mo   -0.00000    0.00416    2.34125
 51 O     2.47078    0.00017   -0.41295
 52 O    -2.47078    0.00017   -0.41295
 53 O    -0.00000    0.01741    2.31152
 54 O    -0.00000    0.00614   -3.01024
 55 Mo    0.00000   -0.02959    0.12877
 56 Mo    0.00000   -0.01815   -0.04676
 57 O     2.60414    0.02553   -0.26507
 58 O    -2.60414    0.02553   -0.26507
 59 O     0.00000   -0.07531    2.43214
 60 O     0.00000    0.00154    0.02153
 61 Mo   -0.00000    0.01237    0.01259
 62 Mo    0.00000    0.00279   -0.01795
 63 O     0.00152    0.00261    0.00208
 64 O    -0.00152    0.00261    0.00208
 65 O    -0.00000    0.11155   -0.11258
 66 O     0.00000    0.00749    0.02661
 67 Mo   -0.00000    0.08209    0.04594
 68 Mo    0.00000   -0.16608    0.10369
 69 O     0.28007    0.20224   -0.33395
 70 O    -0.28007    0.20224   -0.33395
 71 O     0.00000   -0.04516   -0.04733
 72 N     0.00000   -0.46770    0.55421
 73 N    -0.00000    0.10037    0.04511
 74 O     0.00000   -0.56334   -0.21267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.394948   26.767613    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.031861   27.677045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.524726   24.593711    ( 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  20:13:49  -2.23   +inf  -637.190998    4      1      
iter:   2  20:16:05  -2.88  -3.24  -637.199829    3      1      
iter:   3  20:18:17  -3.28  -3.17  -637.201024    3      1      
iter:   4  20:20:25  -3.63  -3.22  -637.191966    3      1      
iter:   5  20:22:40  -3.85  -3.52  -637.191431    3      1      
iter:   6  20:24:55  -3.83  -3.72  -637.190993    3      1      
iter:   7  20:27:10  -4.20  -3.83  -637.190288    3      1      
iter:   8  20:29:25  -4.45  -3.76  -637.190891    2      1      
iter:   9  20:31:41  -4.83  -4.13  -637.190246    2      1      
iter:  10  20:33:55  -5.29  -4.04  -637.190551    3      1      
iter:  11  20:36:11  -5.32  -4.07  -637.191415    2      1      
iter:  12  20:38:28  -5.72  -3.88  -637.190644    3      1      
iter:  13  20:40:45  -6.05  -4.49  -637.190741    2      1      
iter:  14  20:42:59  -6.20  -4.48  -637.190745    2      1      
iter:  15  20:45:15  -6.46  -4.64  -637.190500    2      1      
iter:  16  20:47:31  -6.85  -4.65  -637.190759    2      1      
iter:  17  20:49:47  -7.03  -4.67  -637.190733    2      1      
iter:  18  20:51:57  -7.14  -4.62  -637.190593    2      1      
iter:  19  20:54:06  -7.70  -5.05  -637.190618    2      1      

Converged after 19 iterations.

Dipole moment: (-59.240263, -42.768822, -0.362988) |e|*Ang

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

Kinetic:       +213.913399
Potential:     -425.452016
External:        +0.000000
XC:            -437.898123
Entropy (-ST):   -1.245840
Local:          +12.869042
--------------------------
Free energy:   -637.813538
Extrapolated:  -637.190618

Fermi level: -5.20630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07728    0.04796
  0   319     -5.02418    0.03095
  0   320     -5.02162    0.03028
  0   321     -5.00565    0.02634

  1   318     -5.32202    0.33815
  1   319     -5.30263    0.32168
  1   320     -5.28103    0.30160
  1   321     -5.22296    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00677    0.77380
  1 Mo    0.00000   -0.02092   -3.07352
  2 Mo    0.00000   -0.00339    2.34993
  3 O     2.47242    0.00129   -0.41002
  4 O    -2.47242    0.00129   -0.41002
  5 O     0.00000   -0.01719    2.31900
  6 O     0.00000    0.00114   -3.03553
  7 Mo    0.00000   -0.18052   -0.17418
  8 Mo   -0.00000    0.05400   -0.16820
  9 O     2.62383    0.01912   -0.23452
 10 O    -2.62383    0.01912   -0.23452
 11 O     0.00000   -0.03182    2.20060
 12 O    -0.00000    0.02664    0.01536
 13 Mo    0.00000   -0.17018   -0.03158
 14 Mo    0.00000   -0.00369   -0.01658
 15 O    -0.01487    0.01558    0.03678
 16 O     0.01487    0.01558    0.03678
 17 O     0.00000   -0.03168    0.62765
 18 O     0.00000   -0.01116   -0.04569
 19 Mo   -0.00000    0.02024    0.06075
 20 Mo    0.00000   -0.05648   -1.42254
 21 O    -0.11595    0.15079    0.21962
 22 O     0.11595    0.15079    0.21962
 23 O    -0.00000    0.00584   -0.06263
 24 O     0.00000   -0.00255    0.76670
 25 Mo    0.00000   -0.00405   -3.10784
 26 Mo    0.00000   -0.00223    2.35991
 27 O     2.47659   -0.00057   -0.41140
 28 O    -2.47659   -0.00057   -0.41140
 29 O    -0.00000    0.00667    2.30073
 30 O     0.00000   -0.01777   -3.01393
 31 Mo   -0.00000    0.25887   -0.09109
 32 Mo    0.00000   -0.01077    0.01920
 33 O     2.61422   -0.03228   -0.25380
 34 O    -2.61422   -0.03228   -0.25380
 35 O    -0.00000    0.03211    2.21870
 36 O     0.00000   -0.04119    0.04110
 37 Mo   -0.00000    0.09479   -0.10091
 38 Mo   -0.00000    0.00863   -0.01598
 39 O    -0.01132   -0.00768    0.03763
 40 O     0.01132   -0.00768    0.03763
 41 O    -0.00000    0.05185    0.08599
 42 O     0.00000   -0.01826   -0.01580
 43 Mo    0.00000    0.00067    0.07223
 44 Mo   -0.00000    0.56016   -0.31801
 45 O    -0.26826   -0.14666    0.26476
 46 O     0.26826   -0.14666    0.26476
 47 O     0.00000   -0.07771    0.00967
 48 O     0.00000   -0.00226    0.76095
 49 Mo   -0.00000    0.01654   -3.09343
 50 Mo   -0.00000    0.00417    2.34188
 51 O     2.47100    0.00019   -0.41274
 52 O    -2.47100    0.00019   -0.41274
 53 O    -0.00000    0.01741    2.31177
 54 O    -0.00000    0.00618   -3.00999
 55 Mo    0.00000   -0.02957    0.12870
 56 Mo    0.00000   -0.01812   -0.04679
 57 O     2.60428    0.02555   -0.26493
 58 O    -2.60428    0.02555   -0.26493
 59 O     0.00000   -0.07528    2.43216
 60 O     0.00000    0.00165    0.02160
 61 Mo   -0.00000    0.01177    0.01351
 62 Mo    0.00000    0.00290   -0.01741
 63 O     0.00147    0.00268    0.00203
 64 O    -0.00147    0.00268    0.00203
 65 O    -0.00000    0.11169   -0.11249
 66 O     0.00000    0.00742    0.02658
 67 Mo   -0.00000    0.08438    0.04434
 68 Mo    0.00000   -0.16580    0.10058
 69 O     0.28495    0.20684   -0.33885
 70 O    -0.28495    0.20684   -0.33885
 71 O     0.00000   -0.04611   -0.04835
 72 N    -0.00000    0.02585    1.08927
 73 N     0.00000   -0.38398   -0.57391
 74 O     0.00000   -0.57786    0.01338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.355747   26.775567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.033924   27.663144    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.525866   24.590030    ( 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  21:10:08  -2.24   +inf  -637.226159    4      1      
iter:   2  21:12:24  -2.81  -2.94  -637.513950    3      1      
iter:   3  21:14:40  -3.22  -2.33  -637.217878    3      1      
iter:   4  21:16:59  -3.57  -3.02  -637.203835    3      1      
iter:   5  21:19:17  -3.88  -3.67  -637.201727    3      1      
iter:   6  21:21:33  -3.87  -3.71  -637.200662    3      1      
iter:   7  21:23:48  -4.05  -3.80  -637.199559    3      1      
iter:   8  21:25:57  -4.34  -3.70  -637.201747    2      1      
iter:   9  21:28:13  -4.76  -3.65  -637.199639    3      1      
iter:  10  21:30:31  -5.15  -3.83  -637.199728    3      1      
iter:  11  21:32:49  -5.60  -4.09  -637.200221    2      1      
iter:  12  21:35:05  -5.46  -4.06  -637.200148    2      1      
iter:  13  21:37:21  -5.85  -4.14  -637.200065    3      1      
iter:  14  21:39:37  -5.95  -4.26  -637.199977    3      1      
iter:  15  21:41:54  -6.22  -4.51  -637.199585    2      1      
iter:  16  21:44:11  -6.81  -4.40  -637.199895    2      1      
iter:  17  21:46:28  -6.78  -4.67  -637.199829    2      1      
iter:  18  21:48:36  -7.04  -4.71  -637.199784    2      1      
iter:  19  21:50:44  -7.30  -4.96  -637.199808    2      1      
iter:  20  21:52:52  -7.40  -4.91  -637.199848    2      1      

Converged after 20 iterations.

Dipole moment: (-59.240284, -42.768496, -0.356281) |e|*Ang

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

Kinetic:       +213.070700
Potential:     -424.791275
External:        +0.000000
XC:            -437.718399
Entropy (-ST):   -1.245660
Local:          +12.861956
--------------------------
Free energy:   -637.822678
Extrapolated:  -637.199848

Fermi level: -5.20031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07101    0.04786
  0   319     -5.01847    0.03103
  0   320     -5.01558    0.03027
  0   321     -4.99954    0.02631

  1   318     -5.31609    0.33820
  1   319     -5.29647    0.32153
  1   320     -5.27528    0.30183
  1   321     -5.21675    0.24046



Forces in eV/Ang:
  0 O    -0.00000    0.00680    0.77356
  1 Mo    0.00000   -0.02090   -3.07393
  2 Mo    0.00000   -0.00337    2.34901
  3 O     2.47204    0.00130   -0.41027
  4 O    -2.47204    0.00130   -0.41027
  5 O     0.00000   -0.01715    2.31867
  6 O     0.00000    0.00115   -3.03569
  7 Mo    0.00000   -0.18058   -0.17448
  8 Mo   -0.00000    0.05398   -0.16851
  9 O     2.62358    0.01911   -0.23484
 10 O    -2.62358    0.01911   -0.23484
 11 O     0.00000   -0.03177    2.20052
 12 O    -0.00000    0.02663    0.01504
 13 Mo    0.00000   -0.17010   -0.03251
 14 Mo    0.00000   -0.00374   -0.01722
 15 O    -0.01475    0.01564    0.03650
 16 O     0.01475    0.01564    0.03650
 17 O     0.00000   -0.03142    0.62742
 18 O     0.00000   -0.01113   -0.04575
 19 Mo   -0.00000    0.01991    0.06065
 20 Mo    0.00000   -0.05704   -1.42098
 21 O    -0.11598    0.15091    0.21991
 22 O     0.11598    0.15091    0.21991
 23 O    -0.00000    0.00649   -0.06134
 24 O     0.00000   -0.00256    0.76646
 25 Mo    0.00000   -0.00404   -3.10827
 26 Mo    0.00000   -0.00225    2.35895
 27 O     2.47618   -0.00055   -0.41167
 28 O    -2.47618   -0.00055   -0.41167
 29 O    -0.00000    0.00666    2.30039
 30 O     0.00000   -0.01774   -3.01410
 31 Mo   -0.00000    0.25892   -0.09142
 32 Mo    0.00000   -0.01073    0.01896
 33 O     2.61399   -0.03227   -0.25412
 34 O    -2.61399   -0.03227   -0.25412
 35 O    -0.00000    0.03214    2.21871
 36 O     0.00000   -0.04118    0.04071
 37 Mo   -0.00000    0.09492   -0.10154
 38 Mo   -0.00000    0.00867   -0.01695
 39 O    -0.01125   -0.00767    0.03743
 40 O     0.01125   -0.00767    0.03743
 41 O    -0.00000    0.05220    0.08284
 42 O     0.00000   -0.01803   -0.01509
 43 Mo    0.00000    0.00069    0.07267
 44 Mo   -0.00000    0.52503   -0.46888
 45 O    -0.26748   -0.14851    0.26488
 46 O     0.26748   -0.14851    0.26488
 47 O     0.00000   -0.07871    0.01168
 48 O     0.00000   -0.00228    0.76072
 49 Mo   -0.00000    0.01652   -3.09386
 50 Mo   -0.00000    0.00415    2.34099
 51 O     2.47060    0.00016   -0.41300
 52 O    -2.47060    0.00016   -0.41300
 53 O    -0.00000    0.01738    2.31146
 54 O    -0.00000    0.00614   -3.01014
 55 Mo    0.00000   -0.02955    0.12840
 56 Mo    0.00000   -0.01813   -0.04703
 57 O     2.60403    0.02555   -0.26527
 58 O    -2.60403    0.02555   -0.26527
 59 O     0.00000   -0.07532    2.43210
 60 O     0.00000    0.00172    0.02120
 61 Mo   -0.00000    0.01128    0.01305
 62 Mo    0.00000    0.00282   -0.01830
 63 O     0.00160    0.00260    0.00186
 64 O    -0.00160    0.00260    0.00186
 65 O    -0.00000    0.11159   -0.11306
 66 O     0.00000    0.00728    0.02695
 67 Mo   -0.00000    0.08581    0.04355
 68 Mo    0.00000   -0.16504    0.10039
 69 O     0.28892    0.21059   -0.34212
 70 O    -0.28892    0.21059   -0.34212
 71 O     0.00000   -0.04687   -0.04757
 72 N    -0.00000    0.65620    1.72238
 73 N     0.00000   -0.91655   -1.26994
 74 O     0.00000   -0.58240    0.22642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.316605   26.783808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.035962   27.649336    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.526873   24.586369    ( 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  22:06:23  -2.25   +inf  -637.210694    4      1      
iter:   2  22:08:38  -2.89  -2.95  -637.232257    4      1      
iter:   3  22:10:54  -3.31  -2.88  -637.213413    3      1      
iter:   4  22:13:09  -3.66  -3.11  -637.200510    3      1      
iter:   5  22:15:25  -3.90  -3.31  -637.199119    3      1      
iter:   6  22:17:39  -3.86  -3.65  -637.197231    3      1      
iter:   7  22:19:53  -4.03  -3.76  -637.195939    3      1      
iter:   8  22:22:07  -4.26  -3.63  -637.196098    3      1      
iter:   9  22:24:15  -4.69  -3.94  -637.196145    2      1      
iter:  10  22:26:29  -5.27  -3.89  -637.195491    3      1      
iter:  11  22:28:45  -5.51  -3.93  -637.196658    2      1      
iter:  12  22:31:00  -5.44  -3.91  -637.196044    3      1      
iter:  13  22:33:17  -5.80  -4.22  -637.196052    3      1      
iter:  14  22:35:32  -6.01  -4.25  -637.195949    3      1      
iter:  15  22:37:48  -6.51  -4.42  -637.195748    2      1      
iter:  16  22:40:04  -6.73  -4.68  -637.196104    2      1      
iter:  17  22:42:21  -6.54  -4.26  -637.195782    2      1      
iter:  18  22:44:30  -6.69  -4.68  -637.195720    2      1      
iter:  19  22:46:38  -6.99  -4.78  -637.195759    2      1      
iter:  20  22:48:47  -7.13  -5.08  -637.195783    2      1      
iter:  21  22:50:55  -7.54  -5.13  -637.195714    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240223, -42.767638, -0.350659) |e|*Ang

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

Kinetic:       +212.071107
Potential:     -424.002947
External:        +0.000000
XC:            -437.496405
Entropy (-ST):   -1.245836
Local:          +12.855450
--------------------------
Free energy:   -637.818632
Extrapolated:  -637.195714

Fermi level: -5.19430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06545    0.04803
  0   319     -5.01246    0.03103
  0   320     -5.00964    0.03028
  0   321     -4.99328    0.02625

  1   318     -5.30996    0.33809
  1   319     -5.29070    0.32175
  1   320     -5.26889    0.30147
  1   321     -5.21109    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00677    0.77343
  1 Mo    0.00000   -0.02090   -3.07270
  2 Mo    0.00000   -0.00341    2.35038
  3 O     2.47282    0.00129   -0.40992
  4 O    -2.47282    0.00129   -0.40992
  5 O     0.00000   -0.01720    2.31918
  6 O     0.00000    0.00113   -3.03512
  7 Mo    0.00000   -0.18052   -0.17384
  8 Mo   -0.00000    0.05394   -0.16770
  9 O     2.62380    0.01912   -0.23441
 10 O    -2.62380    0.01912   -0.23441
 11 O     0.00000   -0.03180    2.20050
 12 O    -0.00000    0.02648    0.01521
 13 Mo    0.00000   -0.17003   -0.03206
 14 Mo    0.00000   -0.00384   -0.01687
 15 O    -0.01491    0.01560    0.03659
 16 O     0.01491    0.01560    0.03659
 17 O     0.00000   -0.03114    0.62790
 18 O     0.00000   -0.01128   -0.04597
 19 Mo   -0.00000    0.02063    0.06025
 20 Mo    0.00000   -0.05806   -1.42193
 21 O    -0.11619    0.15060    0.21993
 22 O     0.11619    0.15060    0.21993
 23 O    -0.00000    0.00645   -0.06274
 24 O     0.00000   -0.00255    0.76630
 25 Mo    0.00000   -0.00406   -3.10703
 26 Mo    0.00000   -0.00223    2.36036
 27 O     2.47701   -0.00058   -0.41132
 28 O    -2.47701   -0.00058   -0.41132
 29 O    -0.00000    0.00667    2.30092
 30 O     0.00000   -0.01781   -3.01346
 31 Mo   -0.00000    0.25885   -0.09071
 32 Mo    0.00000   -0.01072    0.01984
 33 O     2.61423   -0.03229   -0.25372
 34 O    -2.61423   -0.03229   -0.25372
 35 O    -0.00000    0.03211    2.21869
 36 O     0.00000   -0.04116    0.04067
 37 Mo   -0.00000    0.09555   -0.10059
 38 Mo   -0.00000    0.00869   -0.01576
 39 O    -0.01167   -0.00774    0.03729
 40 O     0.01167   -0.00774    0.03729
 41 O    -0.00000    0.05259    0.07867
 42 O     0.00000   -0.01807   -0.01597
 43 Mo    0.00000   -0.00050    0.07216
 44 Mo   -0.00000    0.49163   -0.62174
 45 O    -0.26607   -0.15075    0.26432
 46 O     0.26607   -0.15075    0.26432
 47 O     0.00000   -0.07931    0.01161
 48 O     0.00000   -0.00225    0.76058
 49 Mo   -0.00000    0.01653   -3.09262
 50 Mo   -0.00000    0.00417    2.34232
 51 O     2.47141    0.00020   -0.41265
 52 O    -2.47141    0.00020   -0.41265
 53 O    -0.00000    0.01741    2.31198
 54 O    -0.00000    0.00621   -3.00957
 55 Mo    0.00000   -0.02954    0.12901
 56 Mo    0.00000   -0.01807   -0.04630
 57 O     2.60428    0.02556   -0.26487
 58 O    -2.60428    0.02556   -0.26487
 59 O     0.00000   -0.07528    2.43217
 60 O     0.00000    0.00187    0.02138
 61 Mo   -0.00000    0.01045    0.01425
 62 Mo    0.00000    0.00296   -0.01744
 63 O     0.00110    0.00274    0.00166
 64 O    -0.00110    0.00274    0.00166
 65 O    -0.00000    0.11139   -0.11291
 66 O     0.00000    0.00737    0.02637
 67 Mo   -0.00000    0.08787    0.04227
 68 Mo    0.00000   -0.16459    0.09707
 69 O     0.29237    0.21448   -0.34503
 70 O    -0.29237    0.21448   -0.34503
 71 O     0.00000   -0.04736   -0.04878
 72 N    -0.00000    1.38183    2.48529
 73 N     0.00000   -1.72691   -1.94290
 74 O     0.00000   -0.57434    0.42606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.277629   26.792801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.037768   27.635716    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.523244   24.582721    ( 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  23:04:55  -2.27   +inf  -637.266102    4      1      
iter:   2  23:07:13  -2.62  -2.68  -638.545892    3      1      
iter:   3  23:09:27  -3.06  -2.01  -637.214146    4      1      
iter:   4  23:11:42  -3.44  -2.86  -637.186226    3      1      
iter:   5  23:13:57  -3.85  -3.53  -637.183838    3      1      
iter:   6  23:16:14  -3.86  -3.64  -637.181139    3      1      
iter:   7  23:18:31  -3.90  -3.69  -637.179058    3      1      
iter:   8  23:20:46  -4.23  -3.62  -637.182643    3      1      
iter:   9  23:23:01  -4.66  -3.47  -637.178373    3      1      
iter:  10  23:25:09  -5.00  -3.73  -637.178450    2      1      
iter:  11  23:27:23  -5.58  -4.02  -637.178997    3      1      
iter:  12  23:29:38  -5.55  -3.93  -637.178726    2      1      
iter:  13  23:31:54  -5.68  -4.09  -637.178492    3      1      
iter:  14  23:34:12  -5.83  -4.37  -637.179257    3      1      
iter:  15  23:36:26  -6.11  -4.01  -637.178347    3      1      
iter:  16  23:38:43  -6.38  -4.30  -637.178508    3      1      
iter:  17  23:40:59  -6.53  -4.62  -637.178542    2      1      
iter:  18  23:43:14  -6.89  -4.86  -637.178501    2      1      
iter:  19  23:45:27  -7.36  -4.78  -637.178520    2      1      
iter:  20  23:47:36  -7.69  -5.01  -637.178584    2      1      

Converged after 20 iterations.

Dipole moment: (-59.240197, -42.766067, -0.342512) |e|*Ang

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

Kinetic:       +211.103592
Potential:     -423.237326
External:        +0.000000
XC:            -437.267288
Entropy (-ST):   -1.245588
Local:          +12.845232
--------------------------
Free energy:   -637.801377
Extrapolated:  -637.178584

Fermi level: -5.18694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05771    0.04788
  0   319     -5.00534    0.03109
  0   320     -5.00224    0.03027
  0   321     -4.98561    0.02618

  1   318     -5.30272    0.33819
  1   319     -5.28320    0.32162
  1   320     -5.26186    0.30178
  1   321     -5.20346    0.24053



Forces in eV/Ang:
  0 O    -0.00000    0.00680    0.77349
  1 Mo    0.00000   -0.02093   -3.07290
  2 Mo    0.00000   -0.00337    2.34997
  3 O     2.47224    0.00130   -0.40990
  4 O    -2.47224    0.00130   -0.40990
  5 O     0.00000   -0.01718    2.31837
  6 O     0.00000    0.00114   -3.03587
  7 Mo    0.00000   -0.18053   -0.17443
  8 Mo   -0.00000    0.05392   -0.16801
  9 O     2.62376    0.01913   -0.23481
 10 O    -2.62376    0.01913   -0.23481
 11 O     0.00000   -0.03173    2.20045
 12 O    -0.00000    0.02621    0.01479
 13 Mo    0.00000   -0.17003   -0.03177
 14 Mo    0.00000   -0.00383   -0.01630
 15 O    -0.01455    0.01566    0.03695
 16 O     0.01455    0.01566    0.03695
 17 O     0.00000   -0.03154    0.62859
 18 O     0.00000   -0.01143   -0.04510
 19 Mo   -0.00000    0.02089    0.05782
 20 Mo    0.00000   -0.05706   -1.42465
 21 O    -0.11565    0.15062    0.21890
 22 O     0.11565    0.15062    0.21890
 23 O    -0.00000    0.00721   -0.06238
 24 O     0.00000   -0.00256    0.76633
 25 Mo    0.00000   -0.00400   -3.10727
 26 Mo    0.00000   -0.00224    2.35990
 27 O     2.47638   -0.00055   -0.41129
 28 O    -2.47638   -0.00055   -0.41129
 29 O    -0.00000    0.00666    2.30007
 30 O     0.00000   -0.01775   -3.01423
 31 Mo   -0.00000    0.25885   -0.09130
 32 Mo    0.00000   -0.01074    0.01952
 33 O     2.61420   -0.03230   -0.25411
 34 O    -2.61420   -0.03230   -0.25411
 35 O    -0.00000    0.03215    2.21874
 36 O     0.00000   -0.04116    0.04026
 37 Mo   -0.00000    0.09751   -0.09976
 38 Mo   -0.00000    0.00868   -0.01557
 39 O    -0.01146   -0.00773    0.03752
 40 O     0.01146   -0.00773    0.03752
 41 O    -0.00000    0.05256    0.07157
 42 O     0.00000   -0.01802   -0.01509
 43 Mo    0.00000   -0.00172    0.07107
 44 Mo   -0.00000    0.43602   -0.83275
 45 O    -0.26279   -0.15413    0.26143
 46 O     0.26279   -0.15413    0.26143
 47 O     0.00000   -0.08078    0.01323
 48 O     0.00000   -0.00227    0.76061
 49 Mo   -0.00000    0.01649   -3.09283
 50 Mo   -0.00000    0.00415    2.34193
 51 O     2.47079    0.00017   -0.41263
 52 O    -2.47079    0.00017   -0.41263
 53 O    -0.00000    0.01740    2.31117
 54 O    -0.00000    0.00616   -3.01032
 55 Mo    0.00000   -0.02953    0.12846
 56 Mo    0.00000   -0.01800   -0.04655
 57 O     2.60423    0.02554   -0.26526
 58 O    -2.60423    0.02554   -0.26526
 59 O     0.00000   -0.07534    2.43208
 60 O     0.00000    0.00208    0.02103
 61 Mo   -0.00000    0.00903    0.01434
 62 Mo    0.00000    0.00286   -0.01709
 63 O     0.00144    0.00269    0.00201
 64 O    -0.00144    0.00269    0.00201
 65 O    -0.00000    0.11058   -0.11198
 66 O     0.00000    0.00726    0.02699
 67 Mo   -0.00000    0.08957    0.03866
 68 Mo    0.00000   -0.16107    0.09323
 69 O     0.29276    0.21669   -0.34398
 70 O    -0.29276    0.21669   -0.34398
 71 O     0.00000   -0.04694   -0.04808
 72 N    -0.00000    2.32580    3.20493
 73 N     0.00000   -2.54572   -2.73073
 74 O     0.00000   -0.53777    0.68773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.238759   26.802241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.039598   27.622133    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.518190   24.579413    ( 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  23:56:59  -2.27   +inf  -637.195851    4      1      
iter:   2  23:59:16  -2.80  -2.80  -637.488586    4      1      
iter:   3  00:01:30  -3.18  -2.32  -637.217355    4      1      
iter:   4  00:03:46  -3.58  -2.72  -637.151425    3      1      
iter:   5  00:06:00  -3.87  -3.51  -637.148199    3      1      
iter:   6  00:08:15  -3.82  -3.58  -637.144783    3      1      
iter:   7  00:10:31  -3.92  -3.69  -637.142569    3      1      
iter:   8  00:12:47  -4.11  -3.57  -637.153760    3      1      
iter:   9  00:14:55  -4.46  -3.15  -637.142189    3      1      
iter:  10  00:17:11  -4.99  -3.64  -637.141732    2      1      
iter:  11  00:19:27  -5.60  -3.95  -637.142162    2      1      
iter:  12  00:21:43  -5.53  -4.03  -637.142122    3      1      
iter:  13  00:23:58  -5.75  -4.09  -637.142117    3      1      
iter:  14  00:26:11  -5.76  -4.14  -637.141949    3      1      
iter:  15  00:28:26  -6.04  -4.43  -637.141674    3      1      
iter:  16  00:30:40  -6.61  -4.45  -637.142150    2      1      
iter:  17  00:32:49  -6.62  -4.28  -637.141794    2      1      
iter:  18  00:35:01  -6.92  -4.62  -637.141765    2      1      
iter:  19  00:37:09  -7.19  -4.86  -637.141776    2      1      
iter:  20  00:39:19  -7.29  -4.87  -637.141784    2      1      
iter:  21  00:41:24  -7.24  -4.98  -637.141839    2      1      
iter:  22  00:43:30  -7.74  -4.83  -637.141654    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240189, -42.764226, -0.333343) |e|*Ang

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

Kinetic:       +209.955712
Potential:     -422.310903
External:        +0.000000
XC:            -436.999185
Entropy (-ST):   -1.245846
Local:          +12.835647
--------------------------
Free energy:   -637.764577
Extrapolated:  -637.141654

Fermi level: -5.17772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04915    0.04813
  0   319     -4.99590    0.03103
  0   320     -4.99311    0.03030
  0   321     -4.97593    0.02607

  1   318     -5.29326    0.33800
  1   319     -5.27419    0.32181
  1   320     -5.25219    0.30135
  1   321     -5.19478    0.24114



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.77218
  1 Mo    0.00000   -0.02098   -3.07177
  2 Mo    0.00000   -0.00339    2.35059
  3 O     2.47379    0.00129   -0.40979
  4 O    -2.47379    0.00129   -0.40979
  5 O     0.00000   -0.01723    2.31942
  6 O     0.00000    0.00112   -3.03391
  7 Mo    0.00000   -0.18053   -0.17312
  8 Mo   -0.00000    0.05388   -0.16653
  9 O     2.62359    0.01911   -0.23421
 10 O    -2.62359    0.01911   -0.23421
 11 O     0.00000   -0.03181    2.20039
 12 O    -0.00000    0.02571    0.01461
 13 Mo    0.00000   -0.16969   -0.03205
 14 Mo    0.00000   -0.00398   -0.01702
 15 O    -0.01487    0.01569    0.03666
 16 O     0.01487    0.01569    0.03666
 17 O     0.00000   -0.03168    0.62767
 18 O     0.00000   -0.01163   -0.04566
 19 Mo   -0.00000    0.02074    0.05843
 20 Mo    0.00000   -0.05514   -1.42184
 21 O    -0.11588    0.15048    0.22099
 22 O     0.11588    0.15048    0.22099
 23 O    -0.00000    0.00806   -0.05980
 24 O     0.00000   -0.00256    0.76498
 25 Mo    0.00000   -0.00391   -3.10611
 26 Mo    0.00000   -0.00222    2.36051
 27 O     2.47794   -0.00055   -0.41117
 28 O    -2.47794   -0.00055   -0.41117
 29 O    -0.00000    0.00665    2.30105
 30 O     0.00000   -0.01786   -3.01217
 31 Mo   -0.00000    0.25886   -0.08997
 32 Mo    0.00000   -0.01077    0.02099
 33 O     2.61404   -0.03233   -0.25352
 34 O    -2.61404   -0.03233   -0.25352
 35 O    -0.00000    0.03217    2.21857
 36 O     0.00000   -0.04115    0.03996
 37 Mo   -0.00000    0.09978   -0.09920
 38 Mo   -0.00000    0.00863   -0.01531
 39 O    -0.01195   -0.00792    0.03687
 40 O     0.01195   -0.00792    0.03687
 41 O    -0.00000    0.05235    0.06231
 42 O     0.00000   -0.01777   -0.01539
 43 Mo    0.00000   -0.00265    0.07237
 44 Mo   -0.00000    0.37736   -1.04056
 45 O    -0.26002   -0.15751    0.26090
 46 O     0.26002   -0.15751    0.26090
 47 O     0.00000   -0.08091    0.01693
 48 O     0.00000   -0.00224    0.75927
 49 Mo   -0.00000    0.01643   -3.09167
 50 Mo   -0.00000    0.00414    2.34250
 51 O     2.47234    0.00018   -0.41251
 52 O    -2.47234    0.00018   -0.41251
 53 O    -0.00000    0.01745    2.31225
 54 O    -0.00000    0.00626   -3.00833
 55 Mo    0.00000   -0.02953    0.12976
 56 Mo    0.00000   -0.01788   -0.04521
 57 O     2.60407    0.02555   -0.26467
 58 O    -2.60407    0.02555   -0.26467
 59 O     0.00000   -0.07533    2.43194
 60 O     0.00000    0.00237    0.02087
 61 Mo   -0.00000    0.00725    0.01399
 62 Mo    0.00000    0.00306   -0.01724
 63 O     0.00090    0.00286    0.00127
 64 O    -0.00090    0.00286    0.00127
 65 O    -0.00000    0.10911   -0.11244
 66 O     0.00000    0.00698    0.02681
 67 Mo   -0.00000    0.09108    0.03847
 68 Mo    0.00000   -0.15648    0.09350
 69 O     0.29206    0.21821   -0.33929
 70 O    -0.29206    0.21821   -0.33929
 71 O     0.00000   -0.04773   -0.04531
 72 N    -0.00000    3.23721    3.98987
 73 N     0.00000   -3.53010   -3.51008
 74 O     0.00000   -0.52070    0.92273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.199928   26.811840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.040874   27.608874    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.513169   24.576113    ( 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  00:48:33  -2.27   +inf  -637.314548    4      1      
iter:   2  00:50:49  -2.32  -2.46  -641.614872    37     1      
iter:   3  00:53:04  -2.76  -1.77  -637.165760    4      1      
iter:   4  00:55:12  -3.16  -2.68  -637.094507    4      1      
iter:   5  00:57:24  -3.69  -3.32  -637.090932    3      1      
iter:   6  00:59:39  -3.82  -3.47  -637.086499    3      1      
iter:   7  01:01:55  -3.84  -3.65  -637.082832    3      1      
iter:   8  01:04:09  -3.94  -3.55  -637.087940    3      1      
iter:   9  01:06:24  -4.41  -3.31  -637.080119    3      1      
iter:  10  01:08:37  -4.82  -3.43  -637.080791    3      1      
iter:  11  01:10:52  -4.91  -3.55  -637.080869    2      1      
iter:  12  01:13:05  -5.32  -4.01  -637.080537    3      1      
iter:  13  01:15:19  -5.48  -4.05  -637.080744    3      1      
iter:  14  01:17:34  -5.67  -4.13  -637.080253    3      1      
iter:  15  01:19:42  -5.94  -4.19  -637.080767    3      1      
iter:  16  01:21:55  -5.98  -4.15  -637.081030    2      1      
iter:  17  01:24:09  -6.18  -3.98  -637.080458    3      1      
iter:  18  01:26:18  -6.29  -4.50  -637.080497    3      1      
iter:  19  01:28:26  -6.43  -4.67  -637.080396    2      1      
iter:  20  01:30:35  -6.84  -4.70  -637.080470    2      1      
iter:  21  01:32:44  -7.16  -4.81  -637.080391    2      1      
iter:  22  01:34:50  -7.46  -4.82  -637.080327    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240148, -42.762110, -0.324605) |e|*Ang

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

Kinetic:       +208.784236
Potential:     -421.362442
External:        +0.000000
XC:            -436.704751
Entropy (-ST):   -1.245783
Local:          +12.825522
--------------------------
Free energy:   -637.703219
Extrapolated:  -637.080327

Fermi level: -5.16935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04084    0.04815
  0   319     -4.98741    0.03100
  0   320     -4.98478    0.03031
  0   321     -4.96707    0.02596

  1   318     -5.28499    0.33808
  1   319     -5.26606    0.32202
  1   320     -5.24377    0.30129
  1   321     -5.18646    0.24119



Forces in eV/Ang:
  0 O    -0.00000    0.00680    0.77202
  1 Mo    0.00000   -0.02103   -3.07202
  2 Mo    0.00000   -0.00339    2.34955
  3 O     2.47384    0.00130   -0.41016
  4 O    -2.47384    0.00130   -0.41016
  5 O     0.00000   -0.01727    2.31912
  6 O     0.00000    0.00113   -3.03475
  7 Mo    0.00000   -0.18047   -0.17332
  8 Mo   -0.00000    0.05387   -0.16626
  9 O     2.62410    0.01910   -0.23425
 10 O    -2.62410    0.01910   -0.23425
 11 O     0.00000   -0.03183    2.20067
 12 O    -0.00000    0.02522    0.01465
 13 Mo    0.00000   -0.16962   -0.03041
 14 Mo    0.00000   -0.00396   -0.01522
 15 O    -0.01472    0.01571    0.03758
 16 O     0.01472    0.01571    0.03758
 17 O     0.00000   -0.03180    0.62855
 18 O     0.00000   -0.01173   -0.04461
 19 Mo   -0.00000    0.02136    0.05784
 20 Mo    0.00000   -0.05370   -1.42240
 21 O    -0.11605    0.15003    0.22169
 22 O     0.11605    0.15003    0.22169
 23 O    -0.00000    0.00866   -0.06022
 24 O     0.00000   -0.00256    0.76476
 25 Mo    0.00000   -0.00386   -3.10641
 26 Mo    0.00000   -0.00223    2.35946
 27 O     2.47798   -0.00055   -0.41155
 28 O    -2.47798   -0.00055   -0.41155
 29 O    -0.00000    0.00666    2.30065
 30 O     0.00000   -0.01787   -3.01300
 31 Mo   -0.00000    0.25878   -0.09012
 32 Mo    0.00000   -0.01081    0.02117
 33 O     2.61458   -0.03234   -0.25359
 34 O    -2.61458   -0.03234   -0.25359
 35 O    -0.00000    0.03219    2.21897
 36 O     0.00000   -0.04111    0.03988
 37 Mo   -0.00000    0.10268   -0.09665
 38 Mo   -0.00000    0.00870   -0.01267
 39 O    -0.01197   -0.00799    0.03749
 40 O     0.01197   -0.00799    0.03749
 41 O    -0.00000    0.05202    0.05400
 42 O     0.00000   -0.01770   -0.01528
 43 Mo    0.00000   -0.00396    0.07242
 44 Mo   -0.00000    0.32008   -1.25626
 45 O    -0.25634   -0.16091    0.25884
 46 O     0.25634   -0.16091    0.25884
 47 O     0.00000   -0.08138    0.01825
 48 O     0.00000   -0.00224    0.75907
 49 Mo   -0.00000    0.01643   -3.09192
 50 Mo   -0.00000    0.00414    2.34144
 51 O     2.47239    0.00017   -0.41288
 52 O    -2.47239    0.00017   -0.41288
 53 O    -0.00000    0.01748    2.31201
 54 O    -0.00000    0.00626   -3.00915
 55 Mo    0.00000   -0.02951    0.12961
 56 Mo    0.00000   -0.01778   -0.04499
 57 O     2.60456    0.02555   -0.26473
 58 O    -2.60456    0.02555   -0.26473
 59 O     0.00000   -0.07533    2.43226
 60 O     0.00000    0.00267    0.02103
 61 Mo   -0.00000    0.00515    0.01557
 62 Mo    0.00000    0.00293   -0.01513
 63 O     0.00079    0.00296    0.00195
 64 O    -0.00079    0.00296    0.00195
 65 O    -0.00000    0.10763   -0.11096
 66 O     0.00000    0.00680    0.02701
 67 Mo   -0.00000    0.09274    0.03644
 68 Mo    0.00000   -0.15234    0.09056
 69 O     0.29099    0.21976   -0.33530
 70 O    -0.29099    0.21976   -0.33530
 71 O     0.00000   -0.04771   -0.04468
 72 N    -0.00000    4.32394    4.62923
 73 N     0.00000   -4.58278   -4.17455
 74 O     0.00000   -0.50830    1.15968

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   O               
          O         Mo             
           Mo   O  Mo  O           
        O   O                      
         Mo   O     OO             
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    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    3.162027   26.822976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.043140   27.595462    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.496991   24.573317    ( 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  01:42:45  -2.23   +inf  -637.354748    35     1      
iter:   2  01:45:01  -2.16  -2.36  -643.935303    36     1      
iter:   3  01:47:16  -2.59  -1.68  -637.158571    4      1      
iter:   4  01:49:30  -2.92  -2.54  -637.020669    4      1      
iter:   5  01:51:46  -3.48  -3.21  -637.016229    3      1      
iter:   6  01:54:00  -3.69  -3.41  -637.011118    3      1      
iter:   7  01:56:13  -3.81  -3.61  -637.006573    3      1      
iter:   8  01:58:21  -3.82  -3.50  -637.019070    3      1      
iter:   9  02:00:37  -4.26  -3.12  -637.003360    3      1      
iter:  10  02:02:52  -4.66  -3.48  -637.003880    3      1      
iter:  11  02:05:09  -4.83  -3.53  -637.003836    3      1      
iter:  12  02:07:25  -5.16  -3.94  -637.003636    3      1      
iter:  13  02:09:39  -5.34  -3.99  -637.003839    3      1      
iter:  14  02:11:52  -5.62  -4.07  -637.003156    3      1      
iter:  15  02:14:02  -5.92  -4.03  -637.003867    3      1      
iter:  16  02:16:12  -5.93  -4.08  -637.004105    2      1      
iter:  17  02:18:22  -6.03  -3.96  -637.003513    3      1      
iter:  18  02:20:31  -6.26  -4.41  -637.003505    2      1      
iter:  19  02:22:39  -6.35  -4.51  -637.003415    3      1      
iter:  20  02:24:46  -6.68  -4.57  -637.003538    2      1      
iter:  21  02:26:55  -6.94  -4.72  -637.003386    2      1      
iter:  22  02:29:05  -7.49  -4.68  -637.003377    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240049, -42.758176, -0.315618) |e|*Ang

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

Kinetic:       +207.937844
Potential:     -420.674875
External:        +0.000000
XC:            -436.452659
Entropy (-ST):   -1.245666
Local:          +12.809146
--------------------------
Free energy:   -637.626210
Extrapolated:  -637.003377

Fermi level: -5.16052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03202    0.04815
  0   319     -4.97834    0.03094
  0   320     -4.97605    0.03033
  0   321     -4.95749    0.02579

  1   318     -5.27619    0.33810
  1   319     -5.25722    0.32201
  1   320     -5.23506    0.30141
  1   321     -5.17767    0.24123



Forces in eV/Ang:
  0 O    -0.00000    0.00681    0.77213
  1 Mo    0.00000   -0.02116   -3.07097
  2 Mo    0.00000   -0.00339    2.35054
  3 O     2.47410    0.00130   -0.40994
  4 O    -2.47410    0.00130   -0.40994
  5 O     0.00000   -0.01730    2.31876
  6 O     0.00000    0.00113   -3.03459
  7 Mo    0.00000   -0.18049   -0.17340
  8 Mo   -0.00000    0.05381   -0.16557
  9 O     2.62402    0.01907   -0.23436
 10 O    -2.62402    0.01907   -0.23436
 11 O     0.00000   -0.03185    2.20066
 12 O    -0.00000    0.02407    0.01363
 13 Mo    0.00000   -0.16922   -0.03010
 14 Mo    0.00000   -0.00400   -0.01559
 15 O    -0.01467    0.01582    0.03768
 16 O     0.01467    0.01582    0.03768
 17 O     0.00000   -0.03341    0.62879
 18 O     0.00000   -0.01214   -0.04443
 19 Mo   -0.00000    0.02138    0.05426
 20 Mo    0.00000   -0.04674   -1.42995
 21 O    -0.11554    0.15020    0.22152
 22 O     0.11554    0.15020    0.22152
 23 O    -0.00000    0.00999   -0.05991
 24 O     0.00000   -0.00259    0.76474
 25 Mo    0.00000   -0.00366   -3.10536
 26 Mo    0.00000   -0.00223    2.36045
 27 O     2.47823   -0.00055   -0.41131
 28 O    -2.47823   -0.00055   -0.41131
 29 O    -0.00000    0.00664    2.30023
 30 O     0.00000   -0.01787   -3.01279
 31 Mo   -0.00000    0.25877   -0.09026
 32 Mo    0.00000   -0.01092    0.02166
 33 O     2.61452   -0.03238   -0.25369
 34 O    -2.61452   -0.03238   -0.25369
 35 O    -0.00000    0.03224    2.21875
 36 O     0.00000   -0.04112    0.03907
 37 Mo   -0.00000    0.10861   -0.09478
 38 Mo   -0.00000    0.00867   -0.01255
 39 O    -0.01214   -0.00816    0.03716
 40 O     0.01214   -0.00816    0.03716
 41 O    -0.00000    0.05039    0.03684
 42 O     0.00000   -0.01742   -0.01422
 43 Mo    0.00000   -0.00595    0.07136
 44 Mo   -0.00000    0.23112   -1.58253
 45 O    -0.24993   -0.16637    0.25245
 46 O     0.24993   -0.16637    0.25245
 47 O     0.00000   -0.08171    0.01905
 48 O     0.00000   -0.00221    0.75906
 49 Mo   -0.00000    0.01634   -3.09077
 50 Mo   -0.00000    0.00414    2.34244
 51 O     2.47265    0.00018   -0.41266
 52 O    -2.47265    0.00018   -0.41266
 53 O    -0.00000    0.01752    2.31171
 54 O    -0.00000    0.00626   -3.00899
 55 Mo    0.00000   -0.02948    0.12957
 56 Mo    0.00000   -0.01752   -0.04441
 57 O     2.60444    0.02553   -0.26484
 58 O    -2.60444    0.02553   -0.26484
 59 O     0.00000   -0.07536    2.43192
 60 O     0.00000    0.00331    0.02024
 61 Mo   -0.00000    0.00166    0.01450
 62 Mo    0.00000    0.00287   -0.01522
 63 O     0.00066    0.00301    0.00183
 64 O    -0.00066    0.00301    0.00183
 65 O    -0.00000    0.10442   -0.10912
 66 O     0.00000    0.00598    0.02792
 67 Mo   -0.00000    0.09302    0.03055
 68 Mo    0.00000   -0.14260    0.08462
 69 O     0.28144    0.21572   -0.32023
 70 O    -0.28144    0.21572   -0.32023
 71 O     0.00000   -0.04672   -0.04348
 72 N    -0.00000    5.37057    5.21540
 73 N     0.00000   -5.61198   -4.71847
 74 O     0.00000   -0.40058    1.50207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.124643   26.835006    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.045619   27.582216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.476098   24.572426    ( 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  02:35:14  -2.21   +inf  -637.305210    37     1      
iter:   2  02:37:28  -2.11  -2.33  -644.855429    36     1      
iter:   3  02:39:41  -2.54  -1.65  -637.082396    4      1      
iter:   4  02:41:55  -2.87  -2.51  -636.923112    4      1      
iter:   5  02:44:09  -3.44  -3.17  -636.918010    3      1      
iter:   6  02:46:22  -3.64  -3.37  -636.912186    3      1      
iter:   7  02:48:38  -3.78  -3.58  -636.907202    3      1      
iter:   8  02:50:54  -3.76  -3.47  -636.922569    3      1      
iter:   9  02:53:02  -4.17  -3.07  -636.903380    3      1      
iter:  10  02:55:17  -4.51  -3.46  -636.903896    3      1      
iter:  11  02:57:32  -4.75  -3.51  -636.903636    3      1      
iter:  12  02:59:46  -5.11  -3.89  -636.903485    3      1      
iter:  13  03:02:02  -5.29  -3.96  -636.903660    3      1      
iter:  14  03:04:18  -5.61  -4.06  -636.902828    3      1      
iter:  15  03:06:35  -5.86  -3.91  -636.903669    3      1      
iter:  16  03:08:52  -5.91  -4.07  -636.903834    2      1      
iter:  17  03:11:09  -5.99  -3.98  -636.903285    3      1      
iter:  18  03:13:25  -6.20  -4.29  -636.903281    3      1      
iter:  19  03:15:35  -6.24  -4.38  -636.903185    3      1      
iter:  20  03:17:44  -6.36  -4.43  -636.903419    2      1      
iter:  21  03:19:54  -6.75  -4.54  -636.903167    2      1      
iter:  22  03:22:03  -7.29  -4.58  -636.903149    2      1      
iter:  23  03:24:09  -6.95  -4.46  -636.903347    2      1      
iter:  24  03:26:14  -7.21  -4.78  -636.903312    2      1      
iter:  25  03:28:20  -7.40  -4.99  -636.903320    2      1      

Converged after 25 iterations.

Dipole moment: (-59.239978, -42.753575, -0.309074) |e|*Ang

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

Kinetic:       +206.901465
Potential:     -419.814063
External:        +0.000000
XC:            -436.163612
Entropy (-ST):   -1.245247
Local:          +12.795513
--------------------------
Free energy:   -637.525943
Extrapolated:  -636.903320

Fermi level: -5.15490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02581    0.04794
  0   319     -4.97263    0.03091
  0   320     -4.97047    0.03034
  0   321     -4.95119    0.02564

  1   318     -5.27075    0.33826
  1   319     -5.25122    0.32167
  1   320     -5.23011    0.30206
  1   321     -5.17157    0.24071



Forces in eV/Ang:
  0 O    -0.00000    0.00682    0.77183
  1 Mo    0.00000   -0.02133   -3.07210
  2 Mo    0.00000   -0.00339    2.34887
  3 O     2.47282    0.00128   -0.41050
  4 O    -2.47282    0.00128   -0.41050
  5 O     0.00000   -0.01730    2.31812
  6 O     0.00000    0.00113   -3.03502
  7 Mo    0.00000   -0.18066   -0.17416
  8 Mo   -0.00000    0.05374   -0.16564
  9 O     2.62366    0.01906   -0.23481
 10 O    -2.62366    0.01906   -0.23481
 11 O     0.00000   -0.03185    2.20076
 12 O    -0.00000    0.02278    0.01235
 13 Mo    0.00000   -0.16875   -0.03165
 14 Mo    0.00000   -0.00407   -0.01877
 15 O    -0.01423    0.01608    0.03662
 16 O     0.01423    0.01608    0.03662
 17 O     0.00000   -0.03569    0.62703
 18 O     0.00000   -0.01271   -0.04507
 19 Mo   -0.00000    0.02118    0.05351
 20 Mo    0.00000   -0.03814   -1.43543
 21 O    -0.11506    0.15102    0.22375
 22 O     0.11506    0.15102    0.22375
 23 O    -0.00000    0.01140   -0.05591
 24 O     0.00000   -0.00261    0.76429
 25 Mo    0.00000   -0.00340   -3.10649
 26 Mo    0.00000   -0.00221    2.35878
 27 O     2.47692   -0.00054   -0.41186
 28 O    -2.47692   -0.00054   -0.41186
 29 O    -0.00000    0.00660    2.29957
 30 O     0.00000   -0.01775   -3.01326
 31 Mo   -0.00000    0.25887   -0.09128
 32 Mo    0.00000   -0.01108    0.02143
 33 O     2.61411   -0.03239   -0.25411
 34 O    -2.61411   -0.03239   -0.25411
 35 O    -0.00000    0.03234    2.21868
 36 O     0.00000   -0.04114    0.03809
 37 Mo   -0.00000    0.11446   -0.09515
 38 Mo   -0.00000    0.00854   -0.01683
 39 O    -0.01187   -0.00834    0.03595
 40 O     0.01187   -0.00834    0.03595
 41 O    -0.00000    0.04783    0.01889
 42 O     0.00000   -0.01696   -0.01274
 43 Mo    0.00000   -0.00831    0.07374
 44 Mo   -0.00000    0.15064   -1.86075
 45 O    -0.24333   -0.17204    0.24665
 46 O     0.24333   -0.17204    0.24665
 47 O     0.00000   -0.08186    0.02267
 48 O     0.00000   -0.00219    0.75867
 49 Mo   -0.00000    0.01624   -3.09179
 50 Mo   -0.00000    0.00413    2.34084
 51 O     2.47135    0.00019   -0.41323
 52 O    -2.47135    0.00019   -0.41323
 53 O    -0.00000    0.01757    2.31113
 54 O    -0.00000    0.00617   -3.00948
 55 Mo    0.00000   -0.02941    0.12880
 56 Mo    0.00000   -0.01720   -0.04449
 57 O     2.60396    0.02546   -0.26525
 58 O    -2.60396    0.02546   -0.26525
 59 O     0.00000   -0.07542    2.43162
 60 O     0.00000    0.00391    0.01929
 61 Mo    0.00000   -0.00098    0.01031
 62 Mo    0.00000    0.00276   -0.01872
 63 O     0.00116    0.00283    0.00088
 64 O    -0.00116    0.00283    0.00088
 65 O    -0.00000    0.10064   -0.10896
 66 O     0.00000    0.00497    0.02874
 67 Mo   -0.00000    0.09180    0.02858
 68 Mo    0.00000   -0.13077    0.08561
 69 O     0.26639    0.20793   -0.29769
 70 O    -0.26639    0.20793   -0.29769
 71 O     0.00000   -0.04523   -0.03846
 72 N    -0.00000    6.48747    5.69070
 73 N     0.00000   -6.67322   -5.25529
 74 O     0.00000   -0.27610    1.79766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.086876   26.848185    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.047759   27.569181    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.451553   24.572645    ( 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  03:33:24  -2.20   +inf  -636.906410    36     1      
iter:   2  03:35:42  -2.55  -2.62  -638.183740    3      1      
iter:   3  03:38:01  -2.96  -2.01  -636.870132    4      1      
iter:   4  03:40:18  -3.29  -2.64  -636.795419    3      1      
iter:   5  03:42:29  -3.68  -3.35  -636.791369    3      1      
iter:   6  03:44:42  -3.69  -3.46  -636.785318    3      1      
iter:   7  03:46:57  -3.68  -3.54  -636.781168    3      1      
iter:   8  03:49:13  -3.92  -3.48  -636.794461    3      1      
iter:   9  03:51:30  -4.25  -3.10  -636.779640    3      1      
iter:  10  03:53:47  -4.50  -3.52  -636.778494    2      1      
iter:  11  03:56:01  -5.12  -3.74  -636.778843    3      1      
iter:  12  03:58:17  -5.41  -3.90  -636.778804    2      1      
iter:  13  04:00:37  -5.44  -4.04  -636.778766    3      1      
iter:  14  04:02:53  -5.46  -4.11  -636.779131    3      1      
iter:  15  04:05:01  -5.64  -4.05  -636.778128    3      1      
iter:  16  04:07:17  -5.97  -4.04  -636.778790    3      1      
iter:  17  04:09:34  -6.25  -4.35  -636.778630    2      1      
iter:  18  04:11:48  -6.59  -4.46  -636.778526    2      1      
iter:  19  04:14:03  -7.07  -4.65  -636.778497    2      1      
iter:  20  04:16:10  -7.11  -4.77  -636.778483    2      1      
iter:  21  04:18:17  -7.13  -4.85  -636.778547    2      1      
iter:  22  04:20:23  -7.36  -4.87  -636.778336    2      1      
iter:  23  04:22:28  -7.49  -4.58  -636.778555    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239883, -42.748605, -0.302877) |e|*Ang

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

Kinetic:       +205.827988
Potential:     -418.918592
External:        +0.000000
XC:            -435.846987
Entropy (-ST):   -1.245075
Local:          +12.781573
--------------------------
Free energy:   -637.401093
Extrapolated:  -636.778555

Fermi level: -5.14914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.01995    0.04790
  0   319     -4.96642    0.03079
  0   320     -4.96483    0.03038
  0   321     -4.94454    0.02544

  1   318     -5.26509    0.33833
  1   319     -5.24542    0.32164
  1   320     -5.22461    0.30232
  1   321     -5.16577    0.24066



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77160
  1 Mo    0.00000   -0.02153   -3.07235
  2 Mo    0.00000   -0.00335    2.34706
  3 O     2.47273    0.00127   -0.41139
  4 O    -2.47273    0.00127   -0.41139
  5 O     0.00000   -0.01733    2.31781
  6 O     0.00000    0.00115   -3.03489
  7 Mo    0.00000   -0.18072   -0.17449
  8 Mo   -0.00000    0.05371   -0.16540
  9 O     2.62345    0.01901   -0.23519
 10 O    -2.62345    0.01901   -0.23519
 11 O     0.00000   -0.03192    2.20068
 12 O    -0.00000    0.02113    0.01127
 13 Mo    0.00000   -0.16785   -0.03174
 14 Mo    0.00000   -0.00409   -0.01937
 15 O    -0.01396    0.01634    0.03636
 16 O     0.01396    0.01634    0.03636
 17 O     0.00000   -0.03799    0.62518
 18 O     0.00000   -0.01317   -0.04524
 19 Mo   -0.00000    0.02081    0.05245
 20 Mo    0.00000   -0.02803   -1.43970
 21 O    -0.11473    0.15138    0.22640
 22 O     0.11473    0.15138    0.22640
 23 O    -0.00000    0.01290   -0.05507
 24 O     0.00000   -0.00266    0.76392
 25 Mo    0.00000   -0.00311   -3.10679
 26 Mo    0.00000   -0.00222    2.35693
 27 O     2.47679   -0.00051   -0.41274
 28 O    -2.47679   -0.00051   -0.41274
 29 O    -0.00000    0.00656    2.29916
 30 O     0.00000   -0.01772   -3.01308
 31 Mo   -0.00000    0.25893   -0.09181
 32 Mo    0.00000   -0.01127    0.02138
 33 O     2.61392   -0.03240   -0.25448
 34 O    -2.61392   -0.03240   -0.25448
 35 O    -0.00000    0.03245    2.21815
 36 O     0.00000   -0.04112    0.03728
 37 Mo   -0.00000    0.12197   -0.09308
 38 Mo   -0.00000    0.00848   -0.01728
 39 O    -0.01167   -0.00862    0.03539
 40 O     0.01167   -0.00862    0.03539
 41 O    -0.00000    0.04406   -0.00087
 42 O     0.00000   -0.01650   -0.01200
 43 Mo    0.00000   -0.01042    0.07512
 44 Mo   -0.00000    0.08149   -2.11648
 45 O    -0.23617   -0.17754    0.23911
 46 O     0.23617   -0.17754    0.23911
 47 O     0.00000   -0.08059    0.02365
 48 O     0.00000   -0.00218    0.75828
 49 Mo   -0.00000    0.01612   -3.09194
 50 Mo   -0.00000    0.00410    2.33903
 51 O     2.47124    0.00016   -0.41413
 52 O    -2.47124    0.00016   -0.41413
 53 O    -0.00000    0.01763    2.31094
 54 O    -0.00000    0.00613   -3.00932
 55 Mo    0.00000   -0.02941    0.12851
 56 Mo    0.00000   -0.01689   -0.04443
 57 O     2.60368    0.02542   -0.26562
 58 O    -2.60368    0.02542   -0.26562
 59 O     0.00000   -0.07547    2.43094
 60 O     0.00000    0.00460    0.01848
 61 Mo    0.00000   -0.00478    0.00783
 62 Mo    0.00000    0.00259   -0.01917
 63 O     0.00127    0.00280    0.00058
 64 O    -0.00127    0.00280    0.00058
 65 O    -0.00000    0.09591   -0.10824
 66 O     0.00000    0.00383    0.02921
 67 Mo   -0.00000    0.09020    0.02630
 68 Mo    0.00000   -0.11686    0.08723
 69 O     0.24798    0.19735   -0.27186
 70 O    -0.24798    0.19735   -0.27186
 71 O     0.00000   -0.04363   -0.03566
 72 N    -0.00000    7.56292    6.03316
 73 N     0.00000   -7.77088   -5.63045
 74 O     0.00000   -0.23794    2.09266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.049945   26.862112    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.050471   27.555985    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.418837   24.574156    ( 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  04:27:24  -2.13   +inf  -636.763774    35     1      
iter:   2  04:29:42  -2.53  -2.60  -637.949638    3      1      
iter:   3  04:31:57  -2.90  -2.02  -636.741401    4      1      
iter:   4  04:34:12  -3.23  -2.60  -636.648533    3      1      
iter:   5  04:36:26  -3.61  -3.31  -636.644201    3      1      
iter:   6  04:38:41  -3.63  -3.43  -636.637299    3      1      
iter:   7  04:40:51  -3.62  -3.51  -636.632740    3      1      
iter:   8  04:43:01  -3.86  -3.45  -636.649326    3      1      
iter:   9  04:45:16  -4.15  -3.04  -636.631310    3      1      
iter:  10  04:47:31  -4.43  -3.49  -636.629821    2      1      
iter:  11  04:49:46  -5.00  -3.71  -636.630171    3      1      
iter:  12  04:52:00  -5.32  -3.87  -636.630150    2      1      
iter:  13  04:54:15  -5.35  -4.00  -636.630112    3      1      
iter:  14  04:56:29  -5.37  -4.08  -636.630505    3      1      
iter:  15  04:58:44  -5.59  -4.01  -636.629455    3      1      
iter:  16  05:00:59  -5.92  -4.03  -636.630129    3      1      
iter:  17  05:03:17  -6.17  -4.31  -636.629977    2      1      
iter:  18  05:05:25  -6.49  -4.39  -636.629859    2      1      
iter:  19  05:07:36  -6.95  -4.64  -636.629819    2      1      
iter:  20  05:09:44  -7.00  -4.73  -636.629801    2      1      
iter:  21  05:11:53  -7.04  -4.81  -636.629858    2      1      
iter:  22  05:14:01  -7.27  -4.88  -636.629658    2      1      
iter:  23  05:16:10  -7.47  -4.57  -636.629886    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239776, -42.742838, -0.297001) |e|*Ang

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

Kinetic:       +204.820089
Potential:     -418.069466
External:        +0.000000
XC:            -435.524790
Entropy (-ST):   -1.244923
Local:          +12.766742
--------------------------
Free energy:   -637.252348
Extrapolated:  -636.629886

Fermi level: -5.14357

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.01435    0.04788
  0   319     -4.96018    0.03062
  0   320     -4.95942    0.03042
  0   321     -4.93789    0.02519

  1   318     -5.25964    0.33843
  1   319     -5.23986    0.32164
  1   320     -5.21931    0.30257
  1   321     -5.16020    0.24066



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77151
  1 Mo    0.00000   -0.02179   -3.07214
  2 Mo    0.00000   -0.00335    2.34681
  3 O     2.47270    0.00126   -0.41148
  4 O    -2.47270    0.00126   -0.41148
  5 O     0.00000   -0.01739    2.31752
  6 O    -0.00000    0.00116   -3.03485
  7 Mo    0.00000   -0.18080   -0.17443
  8 Mo   -0.00000    0.05367   -0.16440
  9 O     2.62335    0.01895   -0.23529
 10 O    -2.62335    0.01895   -0.23529
 11 O     0.00000   -0.03201    2.20096
 12 O    -0.00000    0.01921    0.01002
 13 Mo    0.00000   -0.16680   -0.03126
 14 Mo    0.00000   -0.00407   -0.02002
 15 O    -0.01384    0.01655    0.03642
 16 O     0.01384    0.01655    0.03642
 17 O     0.00000   -0.04180    0.62461
 18 O     0.00000   -0.01373   -0.04481
 19 Mo   -0.00000    0.02108    0.04958
 20 Mo    0.00000   -0.01503   -1.44948
 21 O    -0.11422    0.15191    0.22750
 22 O     0.11422    0.15191    0.22750
 23 O    -0.00000    0.01495   -0.05453
 24 O     0.00000   -0.00271    0.76363
 25 Mo    0.00000   -0.00277   -3.10661
 26 Mo    0.00000   -0.00220    2.35668
 27 O     2.47674   -0.00051   -0.41282
 28 O    -2.47674   -0.00051   -0.41282
 29 O    -0.00000    0.00652    2.29877
 30 O     0.00000   -0.01769   -3.01302
 31 Mo   -0.00000    0.25895   -0.09197
 32 Mo    0.00000   -0.01152    0.02194
 33 O     2.61384   -0.03243   -0.25455
 34 O    -2.61384   -0.03243   -0.25455
 35 O    -0.00000    0.03255    2.21807
 36 O     0.00000   -0.04111    0.03639
 37 Mo   -0.00000    0.13124   -0.09031
 38 Mo   -0.00000    0.00832   -0.01788
 39 O    -0.01160   -0.00891    0.03492
 40 O     0.01160   -0.00891    0.03492
 41 O    -0.00000    0.03838   -0.02361
 42 O     0.00000   -0.01628   -0.01055
 43 Mo    0.00000   -0.01338    0.07565
 44 Mo   -0.00000    0.02067   -2.37470
 45 O    -0.22714   -0.18375    0.22737
 46 O     0.22714   -0.18375    0.22737
 47 O     0.00000   -0.07877    0.02407
 48 O     0.00000   -0.00214    0.75799
 49 Mo   -0.00000    0.01602   -3.09157
 50 Mo   -0.00000    0.00410    2.33879
 51 O     2.47121    0.00016   -0.41422
 52 O    -2.47121    0.00016   -0.41422
 53 O    -0.00000    0.01773    2.31079
 54 O    -0.00000    0.00612   -3.00930
 55 Mo    0.00000   -0.02936    0.12861
 56 Mo    0.00000   -0.01647   -0.04368
 57 O     2.60348    0.02537   -0.26568
 58 O    -2.60348    0.02537   -0.26568
 59 O     0.00000   -0.07550    2.43061
 60 O     0.00000    0.00518    0.01771
 61 Mo    0.00000   -0.00865    0.00466
 62 Mo    0.00000    0.00247   -0.01969
 63 O     0.00123    0.00279    0.00045
 64 O    -0.00123    0.00279    0.00045
 65 O    -0.00000    0.09018   -0.10538
 66 O     0.00000    0.00247    0.03024
 67 Mo   -0.00000    0.08704    0.02215
 68 Mo    0.00000   -0.09879    0.08651
 69 O     0.22264    0.18142   -0.23888
 70 O    -0.22264    0.18142   -0.23888
 71 O     0.00000   -0.04126   -0.03245
 72 N    -0.00000    8.63523    6.37419
 73 N     0.00000   -8.82933   -5.96040
 74 O     0.00000   -0.19109    2.31788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    3.013906   26.875888    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.053405   27.542076    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.380141   24.575795    ( 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  05:22:10  -2.09   +inf  -636.592311    36     1      
iter:   2  05:24:27  -2.51  -2.60  -637.741092    3      1      
iter:   3  05:26:47  -2.87  -2.03  -636.577533    4      1      
iter:   4  05:28:55  -3.21  -2.58  -636.474849    3      1      
iter:   5  05:31:12  -3.58  -3.29  -636.470250    3      1      
iter:   6  05:33:30  -3.60  -3.41  -636.462717    4      1      
iter:   7  05:35:49  -3.58  -3.49  -636.457936    3      1      
iter:   8  05:38:06  -3.81  -3.43  -636.476943    2      1      
iter:   9  05:40:23  -4.08  -3.01  -636.456538    3      1      
iter:  10  05:42:42  -4.38  -3.47  -636.454839    2      1      
iter:  11  05:44:51  -4.93  -3.69  -636.455182    3      1      
iter:  12  05:47:01  -5.26  -3.85  -636.455179    2      1      
iter:  13  05:49:17  -5.29  -3.98  -636.455132    3      1      
iter:  14  05:51:35  -5.32  -4.06  -636.455589    3      1      
iter:  15  05:53:52  -5.55  -3.97  -636.454470    3      1      
iter:  16  05:56:08  -5.88  -4.02  -636.455122    3      1      
iter:  17  05:58:25  -6.11  -4.31  -636.454997    2      1      
iter:  18  06:00:42  -6.43  -4.35  -636.454871    2      1      
iter:  19  06:02:58  -6.88  -4.62  -636.454826    2      1      
iter:  20  06:05:14  -6.95  -4.71  -636.454809    2      1      
iter:  21  06:07:32  -7.00  -4.80  -636.454840    2      1      
iter:  22  06:09:40  -7.24  -4.92  -636.454723    2      1      
iter:  23  06:11:46  -7.47  -4.70  -636.454924    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239664, -42.736455, -0.291472) |e|*Ang

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

Kinetic:       +203.918220
Potential:     -417.293349
External:        +0.000000
XC:            -435.208756
Entropy (-ST):   -1.244725
Local:          +12.751324
--------------------------
Free energy:   -637.077286
Extrapolated:  -636.454924

Fermi level: -5.13841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00907    0.04784
  0   319     -4.95445    0.03047
  0   320     -4.95428    0.03042
  0   321     -4.93151    0.02492

  1   318     -5.25465    0.33856
  1   319     -5.23466    0.32161
  1   320     -5.21451    0.30292
  1   321     -5.15497    0.24058



Forces in eV/Ang:
  0 O    -0.00000    0.00691    0.77146
  1 Mo    0.00000   -0.02211   -3.07206
  2 Mo    0.00000   -0.00336    2.34639
  3 O     2.47247    0.00123   -0.41163
  4 O    -2.47247    0.00123   -0.41163
  5 O     0.00000   -0.01744    2.31715
  6 O    -0.00000    0.00118   -3.03488
  7 Mo    0.00000   -0.18091   -0.17448
  8 Mo   -0.00000    0.05365   -0.16343
  9 O     2.62322    0.01888   -0.23539
 10 O    -2.62322    0.01888   -0.23539
 11 O     0.00000   -0.03210    2.20137
 12 O    -0.00000    0.01704    0.00872
 13 Mo    0.00000   -0.16550   -0.03081
 14 Mo    0.00000   -0.00403   -0.02080
 15 O    -0.01368    0.01679    0.03651
 16 O     0.01368    0.01679    0.03651
 17 O     0.00000   -0.04669    0.62375
 18 O     0.00000   -0.01437   -0.04431
 19 Mo   -0.00000    0.02147    0.04630
 20 Mo    0.00000   -0.00022   -1.46164
 21 O    -0.11341    0.15258    0.22874
 22 O     0.11341    0.15258    0.22874
 23 O    -0.00000    0.01730   -0.05384
 24 O     0.00000   -0.00276    0.76336
 25 Mo    0.00000   -0.00240   -3.10660
 26 Mo    0.00000   -0.00218    2.35626
 27 O     2.47648   -0.00050   -0.41294
 28 O    -2.47648   -0.00050   -0.41294
 29 O    -0.00000    0.00648    2.29831
 30 O     0.00000   -0.01766   -3.01305
 31 Mo   -0.00000    0.25898   -0.09229
 32 Mo    0.00000   -0.01182    0.02239
 33 O     2.61375   -0.03247   -0.25463
 34 O    -2.61375   -0.03247   -0.25463
 35 O    -0.00000    0.03266    2.21811
 36 O     0.00000   -0.04109    0.03552
 37 Mo   -0.00000    0.14164   -0.08709
 38 Mo   -0.00000    0.00816   -0.01879
 39 O    -0.01146   -0.00921    0.03443
 40 O     0.01146   -0.00921    0.03443
 41 O    -0.00000    0.03082   -0.04827
 42 O     0.00000   -0.01610   -0.00880
 43 Mo    0.00000   -0.01662    0.07622
 44 Mo    0.00000   -0.03276   -2.65407
 45 O    -0.21610   -0.19129    0.21297
 46 O     0.21610   -0.19129    0.21297
 47 O     0.00000   -0.07663    0.02461
 48 O     0.00000   -0.00210    0.75772
 49 Mo   -0.00000    0.01593   -3.09134
 50 Mo   -0.00000    0.00409    2.33840
 51 O     2.47098    0.00018   -0.41437
 52 O    -2.47098    0.00018   -0.41437
 53 O    -0.00000    0.01783    2.31059
 54 O    -0.00000    0.00610   -3.00937
 55 Mo    0.00000   -0.02930    0.12861
 56 Mo    0.00000   -0.01601   -0.04301
 57 O     2.60325    0.02530   -0.26574
 58 O    -2.60325    0.02530   -0.26574
 59 O     0.00000   -0.07554    2.43031
 60 O     0.00000    0.00566    0.01699
 61 Mo    0.00000   -0.01236    0.00084
 62 Mo    0.00000    0.00229   -0.02040
 63 O     0.00121    0.00273    0.00039
 64 O    -0.00121    0.00273    0.00039
 65 O    -0.00000    0.08370   -0.10221
 66 O     0.00000    0.00092    0.03143
 67 Mo   -0.00000    0.08294    0.01696
 68 Mo    0.00000   -0.07716    0.08655
 69 O     0.19389    0.16251   -0.20111
 70 O    -0.19389    0.16251   -0.20111
 71 O     0.00000   -0.03826   -0.02850
 72 N    -0.00000    9.65356    6.55634
 73 N     0.00000   -9.83443   -6.09369
 74 O     0.00000   -0.07396    2.58427

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    2.977822   26.889484    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.055907   27.528325    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.340209   24.578130    ( 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  06:16:44  -2.09   +inf  -636.411198    37     1      
iter:   2  06:19:03  -2.49  -2.56  -637.637007    37     1      
iter:   3  06:21:21  -2.85  -2.01  -636.413164    4      1      
iter:   4  06:23:37  -3.19  -2.52  -636.268979    3      1      
iter:   5  06:25:54  -3.55  -3.24  -636.263585    3      1      
iter:   6  06:28:10  -3.59  -3.37  -636.255169    4      1      
iter:   7  06:30:26  -3.58  -3.48  -636.250075    3      1      
iter:   8  06:32:44  -3.76  -3.41  -636.271709    3      1      
iter:   9  06:35:02  -4.00  -2.97  -636.248169    3      1      
iter:  10  06:37:21  -4.27  -3.45  -636.245855    3      1      
iter:  11  06:39:40  -4.81  -3.65  -636.246220    3      1      
iter:  12  06:41:59  -5.18  -3.83  -636.246183    2      1      
iter:  13  06:44:17  -5.25  -3.96  -636.246056    3      1      
iter:  14  06:46:33  -5.24  -4.05  -636.246681    3      1      
iter:  15  06:48:53  -5.55  -3.92  -636.245428    3      1      
iter:  16  06:51:12  -5.77  -3.98  -636.245998    3      1      
iter:  17  06:53:28  -5.97  -4.34  -636.245939    2      1      
iter:  18  06:55:44  -6.31  -4.31  -636.245840    3      1      
iter:  19  06:57:53  -6.72  -4.59  -636.245783    2      1      
iter:  20  07:00:02  -6.87  -4.69  -636.245775    2      1      
iter:  21  07:02:11  -6.89  -4.80  -636.245672    2      1      
iter:  22  07:04:17  -7.23  -4.66  -636.246008    2      1      
iter:  23  07:06:23  -7.48  -4.47  -636.245830    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239577, -42.730206, -0.287187) |e|*Ang

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

Kinetic:       +202.845537
Potential:     -416.361361
External:        +0.000000
XC:            -434.848790
Entropy (-ST):   -1.244685
Local:          +12.741126
--------------------------
Free energy:   -636.868173
Extrapolated:  -636.245830

Fermi level: -5.13424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00507    0.04790
  0   319     -4.95048    0.03052
  0   320     -4.94920    0.03018
  0   321     -4.92608    0.02464

  1   318     -5.25056    0.33863
  1   319     -5.23061    0.32172
  1   320     -5.21045    0.30303
  1   321     -5.15097    0.24078



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.77127
  1 Mo    0.00000   -0.02242   -3.07146
  2 Mo    0.00000   -0.00335    2.34711
  3 O     2.47297    0.00122   -0.41128
  4 O    -2.47297    0.00122   -0.41128
  5 O     0.00000   -0.01749    2.31745
  6 O    -0.00000    0.00121   -3.03431
  7 Mo    0.00000   -0.18099   -0.17379
  8 Mo   -0.00000    0.05367   -0.16181
  9 O     2.62322    0.01881   -0.23494
 10 O    -2.62322    0.01881   -0.23494
 11 O     0.00000   -0.03222    2.20210
 12 O    -0.00000    0.01500    0.00794
 13 Mo    0.00000   -0.16407   -0.02962
 14 Mo    0.00000   -0.00398   -0.02079
 15 O    -0.01360    0.01698    0.03701
 16 O     0.01360    0.01698    0.03701
 17 O     0.00000   -0.05228    0.62344
 18 O     0.00000   -0.01502   -0.04333
 19 Mo   -0.00000    0.02243    0.04276
 20 Mo   -0.00000    0.01429   -1.47462
 21 O    -0.11271    0.15314    0.22921
 22 O     0.11271    0.15314    0.22921
 23 O    -0.00000    0.01962   -0.05416
 24 O     0.00000   -0.00282    0.76296
 25 Mo    0.00000   -0.00204   -3.10608
 26 Mo    0.00000   -0.00216    2.35698
 27 O     2.47693   -0.00048   -0.41257
 28 O    -2.47693   -0.00048   -0.41257
 29 O    -0.00000    0.00643    2.29849
 30 O     0.00000   -0.01766   -3.01248
 31 Mo   -0.00000    0.25900   -0.09183
 32 Mo    0.00000   -0.01214    0.02346
 33 O     2.61380   -0.03249   -0.25416
 34 O    -2.61380   -0.03249   -0.25416
 35 O    -0.00000    0.03274    2.21853
 36 O     0.00000   -0.04105    0.03502
 37 Mo   -0.00000    0.15161   -0.08324
 38 Mo    0.00000    0.00795   -0.01871
 39 O    -0.01135   -0.00953    0.03419
 40 O     0.01135   -0.00953    0.03419
 41 O    -0.00000    0.02202   -0.07008
 42 O     0.00000   -0.01595   -0.00718
 43 Mo    0.00000   -0.02012    0.07616
 44 Mo    0.00000   -0.05929   -2.85870
 45 O    -0.20507   -0.19873    0.19688
 46 O     0.20507   -0.19873    0.19688
 47 O     0.00000   -0.07365    0.02402
 48 O     0.00000   -0.00206    0.75727
 49 Mo   -0.00000    0.01585   -3.09059
 50 Mo   -0.00000    0.00408    2.33914
 51 O     2.47146    0.00015   -0.41402
 52 O    -2.47146    0.00015   -0.41402
 53 O    -0.00000    0.01793    2.31108
 54 O    -0.00000    0.00612   -3.00882
 55 Mo    0.00000   -0.02927    0.12936
 56 Mo    0.00000   -0.01559   -0.04179
 57 O     2.60316    0.02523   -0.26525
 58 O    -2.60316    0.02523   -0.26525
 59 O     0.00000   -0.07556    2.43040
 60 O     0.00000    0.00580    0.01684
 61 Mo    0.00000   -0.01504   -0.00250
 62 Mo    0.00000    0.00222   -0.02025
 63 O     0.00110    0.00272    0.00064
 64 O    -0.00110    0.00272    0.00064
 65 O    -0.00000    0.07738   -0.09818
 66 O     0.00000   -0.00070    0.03280
 67 Mo   -0.00000    0.07828    0.01145
 68 Mo    0.00000   -0.05417    0.08612
 69 O     0.16501    0.14242   -0.16395
 70 O    -0.16501    0.14242   -0.16395
 71 O     0.00000   -0.03527   -0.02534
 72 N    -0.00000   10.53180    6.63610
 73 N     0.00000  -10.75380   -6.16159
 74 O     0.00000   -0.05422    2.73912

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   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    2.950797   26.899414    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.058601   27.516113    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.300234   24.579535    ( 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  07:11:22  -2.21   +inf  -636.188147    36     1      
iter:   2  07:13:39  -2.60  -2.62  -637.366426    3      1      
iter:   3  07:15:57  -2.98  -2.03  -636.162108    4      1      
iter:   4  07:18:14  -3.31  -2.63  -636.081217    3      1      
iter:   5  07:20:31  -3.70  -3.35  -636.077682    3      1      
iter:   6  07:22:46  -3.75  -3.46  -636.072588    3      1      
iter:   7  07:25:01  -3.75  -3.55  -636.068985    3      1      
iter:   8  07:27:17  -3.95  -3.50  -636.080335    3      1      
iter:   9  07:29:32  -4.22  -3.13  -636.067653    3      1      
iter:  10  07:31:47  -4.47  -3.57  -636.066653    2      1      
iter:  11  07:34:05  -5.07  -3.74  -636.067110    3      1      
iter:  12  07:36:22  -5.37  -3.90  -636.067019    2      1      
iter:  13  07:38:40  -5.41  -4.04  -636.067075    3      1      
iter:  14  07:40:58  -5.41  -4.11  -636.066945    3      1      
iter:  15  07:43:16  -5.51  -4.33  -636.067172    3      1      
iter:  16  07:45:33  -5.93  -4.24  -636.066639    3      1      
iter:  17  07:47:49  -6.32  -4.26  -636.067034    2      1      
iter:  18  07:50:07  -6.66  -4.45  -636.066905    2      1      
iter:  19  07:52:15  -6.97  -4.59  -636.066825    2      1      
iter:  20  07:54:23  -7.02  -4.75  -636.066844    2      1      
iter:  21  07:56:31  -7.08  -4.88  -636.066804    2      1      
iter:  22  07:58:38  -7.52  -4.83  -636.066920    2      1      

Converged after 22 iterations.

Dipole moment: (-59.239474, -42.724632, -0.281823) |e|*Ang

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

Kinetic:       +202.238759
Potential:     -415.815960
External:        +0.000000
XC:            -434.597594
Entropy (-ST):   -1.244510
Local:          +12.730131
--------------------------
Free energy:   -636.689175
Extrapolated:  -636.066920

Fermi level: -5.12912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99981    0.04785
  0   319     -4.94555    0.03057
  0   320     -4.94340    0.03001
  0   321     -4.91981    0.02439

  1   318     -5.24561    0.33877
  1   319     -5.22542    0.32166
  1   320     -5.20568    0.30336
  1   321     -5.14573    0.24064



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.77174
  1 Mo    0.00000   -0.02274   -3.07077
  2 Mo    0.00000   -0.00337    2.34849
  3 O     2.47243    0.00119   -0.41072
  4 O    -2.47243    0.00119   -0.41072
  5 O     0.00000   -0.01753    2.31666
  6 O    -0.00000    0.00122   -3.03494
  7 Mo    0.00000   -0.18108   -0.17415
  8 Mo   -0.00000    0.05369   -0.16122
  9 O     2.62304    0.01873   -0.23556
 10 O    -2.62304    0.01873   -0.23556
 11 O     0.00000   -0.03230    2.20210
 12 O    -0.00000    0.01304    0.00653
 13 Mo    0.00000   -0.16265   -0.02926
 14 Mo    0.00000   -0.00390   -0.02141
 15 O    -0.01350    0.01717    0.03722
 16 O     0.01350    0.01717    0.03722
 17 O     0.00000   -0.05851    0.62318
 18 O     0.00000   -0.01572   -0.04234
 19 Mo   -0.00000    0.02318    0.03742
 20 Mo   -0.00000    0.02881   -1.49134
 21 O    -0.11114    0.15392    0.22787
 22 O     0.11114    0.15392    0.22787
 23 O    -0.00000    0.02203   -0.05369
 24 O     0.00000   -0.00286    0.76322
 25 Mo    0.00000   -0.00173   -3.10545
 26 Mo    0.00000   -0.00213    2.35837
 27 O     2.47640   -0.00049   -0.41198
 28 O    -2.47640   -0.00049   -0.41198
 29 O    -0.00000    0.00640    2.29769
 30 O     0.00000   -0.01761   -3.01311
 31 Mo   -0.00000    0.25899   -0.09243
 32 Mo    0.00000   -0.01245    0.02349
 33 O     2.61369   -0.03253   -0.25475
 34 O    -2.61369   -0.03253   -0.25475
 35 O    -0.00000    0.03286    2.21826
 36 O     0.00000   -0.04105    0.03411
 37 Mo   -0.00000    0.16099   -0.08000
 38 Mo    0.00000    0.00779   -0.01954
 39 O    -0.01115   -0.00978    0.03376
 40 O     0.01115   -0.00978    0.03376
 41 O    -0.00000    0.01238   -0.08982
 42 O     0.00000   -0.01582   -0.00540
 43 Mo    0.00000   -0.02290    0.07470
 44 Mo    0.00000   -0.07150   -3.07152
 45 O    -0.19316   -0.20666    0.17884
 46 O     0.19316   -0.20666    0.17884
 47 O     0.00000   -0.07199    0.02438
 48 O     0.00000   -0.00201    0.75752
 49 Mo   -0.00000    0.01582   -3.08975
 50 Mo   -0.00000    0.00409    2.34052
 51 O     2.47092    0.00019   -0.41346
 52 O    -2.47092    0.00019   -0.41346
 53 O    -0.00000    0.01802    2.31045
 54 O    -0.00000    0.00610   -3.00950
 55 Mo    0.00000   -0.02920    0.12903
 56 Mo    0.00000   -0.01517   -0.04157
 57 O     2.60291    0.02517   -0.26584
 58 O    -2.60291    0.02517   -0.26584
 59 O     0.00000   -0.07561    2.42974
 60 O     0.00000    0.00582    0.01605
 61 Mo    0.00000   -0.01679   -0.00648
 62 Mo    0.00000    0.00206   -0.02070
 63 O     0.00108    0.00259    0.00075
 64 O    -0.00108    0.00259    0.00075
 65 O    -0.00000    0.07154   -0.09391
 66 O     0.00000   -0.00225    0.03405
 67 Mo   -0.00000    0.07329    0.00342
 68 Mo    0.00000   -0.03074    0.08364
 69 O     0.13838    0.12297   -0.12957
 70 O    -0.13838    0.12297   -0.12957
 71 O     0.00000   -0.03121   -0.02133
 72 N    -0.00000   11.19978    6.61514
 73 N     0.00000  -11.38928   -6.21418
 74 O    -0.00000    0.02143    2.94619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.926705   26.908675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.061910   27.504397    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.260249   24.580643    ( 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  08:05:41  -2.24   +inf  -635.962359    33     1      
iter:   2  08:07:58  -2.77  -2.71  -636.366549    4      1      
iter:   3  08:10:15  -3.11  -2.25  -635.997688    4      1      
iter:   4  08:12:30  -3.47  -2.62  -635.897729    3      1      
iter:   5  08:14:45  -3.78  -3.39  -635.894172    3      1      
iter:   6  08:17:02  -3.78  -3.48  -635.889569    3      1      
iter:   7  08:19:17  -3.81  -3.61  -635.886721    3      1      
iter:   8  08:21:33  -3.92  -3.53  -635.901567    3      1      
iter:   9  08:23:51  -4.17  -3.06  -635.885966    3      1      
iter:  10  08:26:06  -4.66  -3.57  -635.884985    2      1      
iter:  11  08:28:21  -5.23  -3.85  -635.885270    2      1      
iter:  12  08:30:38  -5.38  -3.97  -635.885293    2      1      
iter:  13  08:32:50  -5.43  -4.07  -635.885315    3      1      
iter:  14  08:35:07  -5.57  -4.11  -635.885453    3      1      
iter:  15  08:37:22  -5.69  -4.17  -635.884923    3      1      
iter:  16  08:39:37  -6.14  -4.31  -635.885330    2      1      
iter:  17  08:41:55  -6.35  -4.35  -635.885100    2      1      
iter:  18  08:44:11  -6.67  -4.49  -635.885067    2      1      
iter:  19  08:46:24  -7.01  -4.72  -635.885034    2      1      
iter:  20  08:48:33  -7.05  -4.82  -635.885004    2      1      
iter:  21  08:50:33  -7.31  -4.85  -635.885171    2      1      
iter:  22  08:52:41  -7.53  -4.61  -635.884993    2      1      

Converged after 22 iterations.

Dipole moment: (-59.239416, -42.719102, -0.280063) |e|*Ang

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

Kinetic:       +201.662822
Potential:     -415.289595
External:        +0.000000
XC:            -434.355663
Entropy (-ST):   -1.244635
Local:          +12.719760
--------------------------
Free energy:   -636.507311
Extrapolated:  -635.884993

Fermi level: -5.12706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.99820    0.04802
  0   319     -4.94375    0.03064
  0   320     -4.94046    0.02978
  0   321     -4.91653    0.02413

  1   318     -5.24352    0.33873
  1   319     -5.22353    0.32180
  1   320     -5.20350    0.30325
  1   321     -5.14406    0.24107



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.77114
  1 Mo    0.00000   -0.02305   -3.06971
  2 Mo    0.00000   -0.00340    2.34942
  3 O     2.47347    0.00116   -0.41043
  4 O    -2.47347    0.00116   -0.41043
  5 O     0.00000   -0.01759    2.31719
  6 O    -0.00000    0.00123   -3.03347
  7 Mo    0.00000   -0.18112   -0.17299
  8 Mo   -0.00000    0.05375   -0.15942
  9 O     2.62278    0.01865   -0.23499
 10 O    -2.62278    0.01865   -0.23499
 11 O     0.00000   -0.03245    2.20242
 12 O    -0.00000    0.01117    0.00582
 13 Mo    0.00000   -0.16095   -0.02895
 14 Mo    0.00000   -0.00386   -0.02165
 15 O    -0.01374    0.01732    0.03742
 16 O     0.01374    0.01732    0.03742
 17 O     0.00000   -0.06475    0.62159
 18 O     0.00000   -0.01622   -0.04203
 19 Mo   -0.00000    0.02412    0.03472
 20 Mo   -0.00000    0.04181   -1.50369
 21 O    -0.10994    0.15445    0.22923
 22 O     0.10994    0.15445    0.22923
 23 O    -0.00000    0.02426   -0.05357
 24 O     0.00000   -0.00290    0.76244
 25 Mo    0.00000   -0.00142   -3.10446
 26 Mo    0.00000   -0.00209    2.35929
 27 O     2.47744   -0.00049   -0.41167
 28 O    -2.47744   -0.00049   -0.41167
 29 O    -0.00000    0.00637    2.29819
 30 O     0.00000   -0.01766   -3.01160
 31 Mo   -0.00000    0.25895   -0.09150
 32 Mo    0.00000   -0.01276    0.02478
 33 O     2.61353   -0.03257   -0.25417
 34 O    -2.61353   -0.03257   -0.25417
 35 O    -0.00000    0.03293    2.21827
 36 O     0.00000   -0.04102    0.03373
 37 Mo   -0.00000    0.16978   -0.07627
 38 Mo    0.00000    0.00757   -0.01955
 39 O    -0.01126   -0.01008    0.03331
 40 O     0.01126   -0.01008    0.03331
 41 O    -0.00000    0.00199   -0.10701
 42 O     0.00000   -0.01603   -0.00454
 43 Mo    0.00000   -0.02573    0.07477
 44 Mo    0.00000   -0.07254   -3.24500
 45 O    -0.18008   -0.21547    0.16172
 46 O     0.18008   -0.21547    0.16172
 47 O     0.00000   -0.06887    0.02474
 48 O     0.00000   -0.00197    0.75669
 49 Mo   -0.00000    0.01580   -3.08856
 50 Mo   -0.00000    0.00410    2.34142
 51 O     2.47197    0.00021   -0.41317
 52 O    -2.47197    0.00021   -0.41317
 53 O    -0.00000    0.01812    2.31114
 54 O    -0.00000    0.00618   -3.00806
 55 Mo    0.00000   -0.02917    0.13021
 56 Mo    0.00000   -0.01481   -0.04026
 57 O     2.60262    0.02512   -0.26523
 58 O    -2.60262    0.02512   -0.26523
 59 O     0.00000   -0.07560    2.42944
 60 O     0.00000    0.00558    0.01594
 61 Mo    0.00000   -0.01780   -0.01012
 62 Mo    0.00000    0.00208   -0.02065
 63 O     0.00060    0.00255    0.00069
 64 O    -0.00060    0.00255    0.00069
 65 O    -0.00000    0.06568   -0.09128
 66 O     0.00000   -0.00353    0.03458
 67 Mo   -0.00000    0.06827   -0.00169
 68 Mo    0.00000   -0.00686    0.08618
 69 O     0.11254    0.10419   -0.09467
 70 O    -0.11254    0.10419   -0.09467
 71 O     0.00000   -0.02822   -0.01728
 72 N    -0.00000   11.84469    6.52581
 73 N     0.00000  -11.97744   -6.05491
 74 O    -0.00000    0.04017    3.11182

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.908483   26.914334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063404   27.494401    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.220277   24.582133    ( 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  08:57:39  -2.32   +inf  -635.845150    4      1      
iter:   2  08:59:55  -2.66  -2.65  -637.366744    3      1      
iter:   3  09:02:11  -3.08  -1.98  -635.787281    4      1      
iter:   4  09:04:25  -3.42  -2.82  -635.753795    3      1      
iter:   5  09:06:42  -3.88  -3.45  -635.751483    3      1      
iter:   6  09:09:00  -3.96  -3.56  -635.749034    3      1      
iter:   7  09:11:16  -4.02  -3.66  -635.747074    3      1      
iter:   8  09:13:31  -4.16  -3.62  -635.750272    3      1      
iter:   9  09:15:49  -4.47  -3.45  -635.745899    3      1      
iter:  10  09:18:06  -4.83  -3.71  -635.746178    3      1      
iter:  11  09:20:23  -5.16  -3.97  -635.746295    2      1      
iter:  12  09:22:40  -5.70  -4.00  -635.746271    2      1      
iter:  13  09:24:55  -5.66  -4.11  -635.746140    2      1      
iter:  14  09:27:13  -5.85  -4.32  -635.746169    3      1      
iter:  15  09:29:29  -6.01  -4.36  -635.746416    3      1      
iter:  16  09:31:44  -6.37  -4.42  -635.745962    2      1      
iter:  17  09:34:02  -6.48  -4.34  -635.746288    2      1      
iter:  18  09:36:16  -6.78  -4.70  -635.746223    2      1      
iter:  19  09:38:24  -7.17  -4.82  -635.746185    2      1      
iter:  20  09:40:32  -7.43  -4.90  -635.746222    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239350, -42.713702, -0.282385) |e|*Ang

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

Kinetic:       +201.279766
Potential:     -414.935865
External:        +0.000000
XC:            -434.181079
Entropy (-ST):   -1.244387
Local:          +12.713149
--------------------------
Free energy:   -636.368416
Extrapolated:  -635.746222

Fermi level: -5.12931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00010    0.04789
  0   319     -4.94616    0.03068
  0   320     -4.94213    0.02963
  0   321     -4.91775    0.02391

  1   318     -5.24601    0.33893
  1   319     -5.22566    0.32170
  1   320     -5.20619    0.30367
  1   321     -5.14606    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00700    0.77206
  1 Mo    0.00000   -0.02335   -3.06951
  2 Mo    0.00000   -0.00338    2.35021
  3 O     2.47284    0.00115   -0.41015
  4 O    -2.47284    0.00115   -0.41015
  5 O     0.00000   -0.01757    2.31625
  6 O    -0.00000    0.00127   -3.03464
  7 Mo    0.00000   -0.18121   -0.17356
  8 Mo   -0.00000    0.05386   -0.15910
  9 O     2.62272    0.01858   -0.23553
 10 O    -2.62272    0.01858   -0.23553
 11 O     0.00000   -0.03251    2.20271
 12 O    -0.00000    0.00968    0.00484
 13 Mo    0.00000   -0.15941   -0.02869
 14 Mo    0.00000   -0.00373   -0.02186
 15 O    -0.01349    0.01748    0.03773
 16 O     0.01349    0.01748    0.03773
 17 O     0.00000   -0.07186    0.62078
 18 O     0.00000   -0.01687   -0.04118
 19 Mo   -0.00000    0.02529    0.03092
 20 Mo   -0.00000    0.05515   -1.52109
 21 O    -0.10813    0.15523    0.22829
 22 O     0.10813    0.15523    0.22829
 23 O    -0.00000    0.02642   -0.05504
 24 O     0.00000   -0.00296    0.76318
 25 Mo    0.00000   -0.00119   -3.10440
 26 Mo    0.00000   -0.00209    2.36008
 27 O     2.47674   -0.00048   -0.41136
 28 O    -2.47674   -0.00048   -0.41136
 29 O    -0.00000    0.00632    2.29725
 30 O     0.00000   -0.01758   -3.01283
 31 Mo   -0.00000    0.25895   -0.09233
 32 Mo    0.00000   -0.01308    0.02456
 33 O     2.61355   -0.03259   -0.25469
 34 O    -2.61355   -0.03259   -0.25469
 35 O    -0.00000    0.03302    2.21829
 36 O     0.00000   -0.04107    0.03317
 37 Mo   -0.00000    0.17758   -0.07281
 38 Mo    0.00000    0.00754   -0.02037
 39 O    -0.01079   -0.01020    0.03312
 40 O     0.01079   -0.01020    0.03312
 41 O     0.00000   -0.00882   -0.11803
 42 O     0.00000   -0.01602   -0.00276
 43 Mo    0.00000   -0.02825    0.07434
 44 Mo    0.00000   -0.06252   -3.33475
 45 O    -0.16720   -0.22443    0.14331
 46 O     0.16720   -0.22443    0.14331
 47 O     0.00000   -0.06662    0.02302
 48 O     0.00000   -0.00195    0.75736
 49 Mo   -0.00000    0.01583   -3.08827
 50 Mo   -0.00000    0.00409    2.34224
 51 O     2.47132    0.00019   -0.41289
 52 O    -2.47132    0.00019   -0.41289
 53 O    -0.00000    0.01816    2.31037
 54 O    -0.00000    0.00614   -3.00928
 55 Mo    0.00000   -0.02914    0.12968
 56 Mo    0.00000   -0.01451   -0.04033
 57 O     2.60250    0.02504   -0.26574
 58 O    -2.60250    0.02504   -0.26574
 59 O     0.00000   -0.07562    2.42906
 60 O     0.00000    0.00504    0.01565
 61 Mo    0.00000   -0.01724   -0.01391
 62 Mo    0.00000    0.00175   -0.02100
 63 O     0.00081    0.00227    0.00123
 64 O    -0.00081    0.00227    0.00123
 65 O    -0.00000    0.06035   -0.08714
 66 O     0.00000   -0.00505    0.03603
 67 Mo   -0.00000    0.06244   -0.00931
 68 Mo   -0.00000    0.01767    0.08463
 69 O     0.08807    0.08463   -0.06393
 70 O    -0.08807    0.08463   -0.06393
 71 O     0.00000   -0.02408   -0.01507
 72 N    -0.00000   12.21984    6.48231
 73 N     0.00000  -12.37917   -6.06800
 74 O    -0.00000    0.12027    3.16528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.892770   26.917888    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063853   27.484702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.180291   24.583194    ( 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  09:45:52  -2.35   +inf  -635.655102    4      1      
iter:   2  09:48:07  -3.04  -2.92  -635.816855    4      1      
iter:   3  09:50:22  -3.42  -2.44  -635.671394    3      1      
iter:   4  09:52:39  -3.79  -2.84  -635.632491    3      1      
iter:   5  09:54:52  -4.06  -3.55  -635.630341    3      1      
iter:   6  09:57:08  -4.11  -3.61  -635.629187    3      1      
iter:   7  09:59:25  -4.24  -3.77  -635.627755    3      1      
iter:   8  10:01:39  -4.22  -3.67  -635.633446    3      1      
iter:   9  10:03:55  -4.68  -3.31  -635.627716    3      1      
iter:  10  10:06:13  -5.04  -3.73  -635.627393    2      1      
iter:  11  10:08:29  -5.60  -4.05  -635.627619    2      1      
iter:  12  10:10:43  -5.54  -4.12  -635.627678    2      1      
iter:  13  10:12:58  -5.80  -4.18  -635.627610    3      1      
iter:  14  10:15:13  -5.82  -4.28  -635.627783    3      1      
iter:  15  10:17:31  -6.16  -4.33  -635.627443    2      1      
iter:  16  10:19:48  -6.68  -4.61  -635.627547    2      1      
iter:  17  10:22:04  -6.88  -4.68  -635.627484    2      1      
iter:  18  10:24:21  -7.11  -4.71  -635.627471    2      1      
iter:  19  10:26:37  -7.20  -4.94  -635.627476    2      1      
iter:  20  10:28:43  -7.39  -5.05  -635.627464    2      1      
iter:  21  10:30:48  -7.83  -5.12  -635.627551    2      1      

Converged after 21 iterations.

Dipole moment: (-59.239338, -42.708719, -0.282840) |e|*Ang

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

Kinetic:       +200.877307
Potential:     -414.560175
External:        +0.000000
XC:            -434.030577
Entropy (-ST):   -1.244216
Local:          +12.708002
--------------------------
Free energy:   -636.249659
Extrapolated:  -635.627551

Fermi level: -5.13000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00065    0.04784
  0   319     -4.94704    0.03073
  0   320     -4.94231    0.02950
  0   321     -4.91740    0.02369

  1   318     -5.24687    0.33907
  1   319     -5.22631    0.32166
  1   320     -5.20718    0.30396
  1   321     -5.14663    0.24066



Forces in eV/Ang:
  0 O    -0.00000    0.00703    0.77179
  1 Mo    0.00000   -0.02365   -3.07059
  2 Mo    0.00000   -0.00340    2.34785
  3 O     2.47235    0.00112   -0.41107
  4 O    -2.47235    0.00112   -0.41107
  5 O     0.00000   -0.01759    2.31598
  6 O    -0.00000    0.00128   -3.03466
  7 Mo    0.00000   -0.18134   -0.17374
  8 Mo   -0.00000    0.05397   -0.15907
  9 O     2.62259    0.01849   -0.23568
 10 O    -2.62259    0.01849   -0.23568
 11 O     0.00000   -0.03264    2.20283
 12 O     0.00000    0.00801    0.00418
 13 Mo    0.00000   -0.15776   -0.02944
 14 Mo    0.00000   -0.00358   -0.02286
 15 O    -0.01328    0.01775    0.03739
 16 O     0.01328    0.01775    0.03739
 17 O     0.00000   -0.07870    0.61815
 18 O     0.00000   -0.01735   -0.04124
 19 Mo   -0.00000    0.02566    0.03097
 20 Mo   -0.00000    0.06575   -1.53064
 21 O    -0.10677    0.15594    0.23164
 22 O     0.10677    0.15594    0.23164
 23 O    -0.00000    0.02787   -0.05410
 24 O     0.00000   -0.00301    0.76278
 25 Mo    0.00000   -0.00098   -3.10558
 26 Mo    0.00000   -0.00206    2.35772
 27 O     2.47625   -0.00048   -0.41225
 28 O    -2.47625   -0.00048   -0.41225
 29 O    -0.00000    0.00629    2.29708
 30 O     0.00000   -0.01753   -3.01288
 31 Mo   -0.00000    0.25899   -0.09284
 32 Mo    0.00000   -0.01340    0.02426
 33 O     2.61353   -0.03260   -0.25486
 34 O    -2.61353   -0.03260   -0.25486
 35 O    -0.00000    0.03310    2.21822
 36 O     0.00000   -0.04101    0.03300
 37 Mo   -0.00000    0.18426   -0.07003
 38 Mo    0.00000    0.00728   -0.02180
 39 O    -0.01037   -0.01043    0.03251
 40 O     0.01037   -0.01043    0.03251
 41 O     0.00000   -0.02056   -0.12772
 42 O     0.00000   -0.01610   -0.00183
 43 Mo    0.00000   -0.02997    0.07566
 44 Mo    0.00000   -0.04473   -3.38805
 45 O    -0.15273   -0.23369    0.12570
 46 O     0.15273   -0.23369    0.12570
 47 O     0.00000   -0.06221    0.02367
 48 O     0.00000   -0.00193    0.75688
 49 Mo   -0.00000    0.01589   -3.08923
 50 Mo   -0.00000    0.00412    2.33989
 51 O     2.47084    0.00021   -0.41381
 52 O    -2.47084    0.00021   -0.41381
 53 O    -0.00000    0.01823    2.31026
 54 O    -0.00000    0.00613   -3.00935
 55 Mo    0.00000   -0.02909    0.12953
 56 Mo    0.00000   -0.01422   -0.04072
 57 O     2.60235    0.02498   -0.26588
 58 O    -2.60235    0.02498   -0.26588
 59 O     0.00000   -0.07561    2.42861
 60 O     0.00000    0.00437    0.01568
 61 Mo    0.00000   -0.01557   -0.01875
 62 Mo    0.00000    0.00164   -0.02207
 63 O     0.00097    0.00197    0.00109
 64 O    -0.00097    0.00197    0.00109
 65 O    -0.00000    0.05526   -0.08657
 66 O     0.00000   -0.00635    0.03672
 67 Mo   -0.00000    0.05687   -0.01238
 68 Mo   -0.00000    0.04298    0.09214
 69 O     0.06378    0.06666   -0.02943
 70 O    -0.06378    0.06666   -0.02943
 71 O     0.00000   -0.02174   -0.01089
 72 N    -0.00000   12.45592    6.40485
 73 N     0.00000  -12.64911   -5.89299
 74 O    -0.00000    0.09631    3.20126

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.880353   26.919953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063972   27.476150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.140299   24.584006    ( 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  10:35:45  -2.38   +inf  -635.542115    4      1      
iter:   2  10:38:01  -3.18  -2.95  -635.567407    4      1      
iter:   3  10:40:18  -3.68  -2.83  -635.533817    3      1      
iter:   4  10:42:34  -3.92  -3.51  -635.547003    2      1      
iter:   5  10:44:51  -4.20  -3.10  -635.532679    3      1      
iter:   6  10:47:05  -4.29  -3.39  -635.532553    3      1      
iter:   7  10:49:23  -4.41  -3.80  -635.531142    3      1      
iter:   8  10:51:40  -4.46  -3.72  -635.531436    3      1      
iter:   9  10:53:57  -4.81  -3.83  -635.531373    1      1      
iter:  10  10:56:12  -5.37  -4.07  -635.531134    2      1      
iter:  11  10:58:30  -5.69  -4.13  -635.531687    3      1      
iter:  12  11:00:47  -5.70  -4.08  -635.531307    2      1      
iter:  13  11:03:02  -5.96  -4.42  -635.531533    2      1      
iter:  14  11:05:17  -6.08  -4.28  -635.531195    3      1      
iter:  15  11:07:31  -6.37  -4.55  -635.531243    3      1      
iter:  16  11:09:49  -6.82  -4.76  -635.531305    2      1      
iter:  17  11:12:04  -7.16  -4.77  -635.531240    2      1      
iter:  18  11:14:19  -7.44  -4.92  -635.531349    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239295, -42.703820, -0.286223) |e|*Ang

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

Kinetic:       +200.617510
Potential:     -414.317417
External:        +0.000000
XC:            -433.915992
Entropy (-ST):   -1.244133
Local:          +12.706617
--------------------------
Free energy:   -636.153415
Extrapolated:  -635.531349

Fermi level: -5.13287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00357    0.04785
  0   319     -4.95012    0.03079
  0   320     -4.94460    0.02935
  0   321     -4.91923    0.02347

  1   318     -5.24986    0.33917
  1   319     -5.22923    0.32171
  1   320     -5.21018    0.30409
  1   321     -5.14953    0.24069



Forces in eV/Ang:
  0 O    -0.00000    0.00707    0.77256
  1 Mo    0.00000   -0.02394   -3.06986
  2 Mo    0.00000   -0.00340    2.35046
  3 O     2.47234    0.00110   -0.41022
  4 O    -2.47234    0.00110   -0.41022
  5 O     0.00000   -0.01758    2.31568
  6 O    -0.00000    0.00131   -3.03526
  7 Mo    0.00000   -0.18151   -0.17372
  8 Mo   -0.00000    0.05413   -0.15845
  9 O     2.62257    0.01839   -0.23579
 10 O    -2.62257    0.01839   -0.23579
 11 O     0.00000   -0.03275    2.20331
 12 O     0.00000    0.00685    0.00379
 13 Mo    0.00000   -0.15615   -0.02917
 14 Mo    0.00000   -0.00356   -0.02322
 15 O    -0.01331    0.01790    0.03788
 16 O     0.01331    0.01790    0.03788
 17 O     0.00000   -0.08672    0.61733
 18 O     0.00000   -0.01825   -0.03986
 19 Mo   -0.00000    0.02712    0.02637
 20 Mo   -0.00000    0.07914   -1.54848
 21 O    -0.10431    0.15675    0.22933
 22 O     0.10431    0.15675    0.22933
 23 O    -0.00000    0.02966   -0.05729
 24 O     0.00000   -0.00307    0.76343
 25 Mo    0.00000   -0.00081   -3.10500
 26 Mo    0.00000   -0.00203    2.36038
 27 O     2.47620   -0.00047   -0.41139
 28 O    -2.47620   -0.00047   -0.41139
 29 O    -0.00000    0.00626    2.29684
 30 O     0.00000   -0.01748   -3.01345
 31 Mo   -0.00000    0.25903   -0.09307
 32 Mo    0.00000   -0.01373    0.02444
 33 O     2.61365   -0.03262   -0.25497
 34 O    -2.61365   -0.03262   -0.25497
 35 O    -0.00000    0.03317    2.21850
 36 O     0.00000   -0.04114    0.03290
 37 Mo   -0.00000    0.19019   -0.06641
 38 Mo    0.00000    0.00721   -0.02229
 39 O    -0.01010   -0.01061    0.03237
 40 O     0.01010   -0.01061    0.03237
 41 O     0.00000   -0.03212   -0.13128
 42 O     0.00000   -0.01567   -0.00030
 43 Mo    0.00000   -0.03260    0.07406
 44 Mo    0.00000   -0.02850   -3.40179
 45 O    -0.13928   -0.24370    0.10557
 46 O     0.13928   -0.24370    0.10557
 47 O     0.00000   -0.05946    0.01979
 48 O     0.00000   -0.00190    0.75743
 49 Mo   -0.00000    0.01598   -3.08840
 50 Mo   -0.00000    0.00411    2.34256
 51 O     2.47082    0.00020   -0.41296
 52 O    -2.47082    0.00020   -0.41296
 53 O    -0.00000    0.01827    2.31015
 54 O    -0.00000    0.00612   -3.00991
 55 Mo    0.00000   -0.02904    0.12949
 56 Mo    0.00000   -0.01398   -0.04069
 57 O     2.60232    0.02493   -0.26599
 58 O    -2.60232    0.02493   -0.26599
 59 O     0.00000   -0.07560    2.42850
 60 O     0.00000    0.00338    0.01604
 61 Mo    0.00000   -0.01272   -0.02220
 62 Mo    0.00000    0.00158   -0.02214
 63 O     0.00104    0.00171    0.00184
 64 O    -0.00104    0.00171    0.00184
 65 O    -0.00000    0.05037   -0.08136
 66 O     0.00000   -0.00808    0.03869
 67 Mo   -0.00000    0.05127   -0.02304
 68 Mo   -0.00000    0.06964    0.08671
 69 O     0.04271    0.04835   -0.00425
 70 O    -0.04271    0.04835   -0.00425
 71 O     0.00000   -0.01750   -0.01127
 72 N    -0.00000   12.70412    6.35493
 73 N     0.00000  -12.87413   -5.73698
 74 O    -0.00000    0.15401    3.14118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.868147   26.921918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064060   27.467692    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.100305   24.584688    ( 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  11:23:16  -2.38   +inf  -635.450951    4      1      
iter:   2  11:25:33  -3.13  -2.94  -635.506966    4      1      
iter:   3  11:27:51  -3.53  -2.68  -635.489760    3      1      
iter:   4  11:30:06  -3.93  -2.77  -635.434720    3      1      
iter:   5  11:32:24  -4.19  -3.55  -635.433528    3      1      
iter:   6  11:34:40  -4.23  -3.64  -635.433012    3      1      
iter:   7  11:36:56  -4.38  -3.83  -635.431907    3      1      
iter:   8  11:39:13  -4.38  -3.75  -635.432110    3      1      
iter:   9  11:41:28  -4.98  -4.03  -635.431619    3      1      
iter:  10  11:43:43  -5.38  -4.02  -635.431964    2      1      
iter:  11  11:46:00  -5.53  -4.04  -635.431871    2      1      
iter:  12  11:48:15  -5.76  -4.28  -635.431518    3      1      
iter:  13  11:50:32  -6.04  -4.24  -635.432062    2      1      
iter:  14  11:52:47  -6.06  -4.26  -635.431781    3      1      
iter:  15  11:55:02  -6.31  -4.67  -635.431994    2      1      
iter:  16  11:57:18  -6.51  -4.42  -635.431435    2      1      
iter:  17  11:59:32  -6.62  -4.09  -635.431799    2      1      
iter:  18  12:01:47  -7.18  -4.98  -635.431815    2      1      
iter:  19  12:04:02  -7.32  -5.04  -635.431745    2      1      
iter:  20  12:06:16  -7.43  -4.96  -635.431801    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239358, -42.699202, -0.289516) |e|*Ang

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

Kinetic:       +200.128887
Potential:     -413.874749
External:        +0.000000
XC:            -433.772183
Entropy (-ST):   -1.244186
Local:          +12.708337
--------------------------
Free energy:   -636.053894
Extrapolated:  -635.431801

Fermi level: -5.13615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.00713    0.04796
  0   319     -4.95364    0.03085
  0   320     -4.94732    0.02921
  0   321     -4.92147    0.02325

  1   318     -5.25317    0.33919
  1   319     -5.23267    0.32185
  1   320     -5.21335    0.30398
  1   321     -5.15305    0.24095



Forces in eV/Ang:
  0 O    -0.00000    0.00709    0.77173
  1 Mo    0.00000   -0.02423   -3.07069
  2 Mo    0.00000   -0.00340    2.34812
  3 O     2.47291    0.00108   -0.41115
  4 O    -2.47291    0.00108   -0.41115
  5 O     0.00000   -0.01760    2.31592
  6 O    -0.00000    0.00133   -3.03438
  7 Mo    0.00000   -0.18148   -0.17305
  8 Mo   -0.00000    0.05434   -0.15758
  9 O     2.62249    0.01831   -0.23563
 10 O    -2.62249    0.01831   -0.23563
 11 O     0.00000   -0.03290    2.20313
 12 O     0.00000    0.00574    0.00351
 13 Mo    0.00000   -0.15465   -0.02975
 14 Mo    0.00000   -0.00328   -0.02329
 15 O    -0.01328    0.01798    0.03764
 16 O     0.01328    0.01798    0.03764
 17 O     0.00000   -0.09412    0.61435
 18 O     0.00000   -0.01838   -0.04011
 19 Mo   -0.00000    0.02792    0.02899
 20 Mo   -0.00000    0.08616   -1.55535
 21 O    -0.10318    0.15715    0.23369
 22 O     0.10318    0.15715    0.23369
 23 O    -0.00000    0.03095   -0.05609
 24 O     0.00000   -0.00310    0.76251
 25 Mo    0.00000   -0.00068   -3.10598
 26 Mo    0.00000   -0.00203    2.35798
 27 O     2.47673   -0.00046   -0.41229
 28 O    -2.47673   -0.00046   -0.41229
 29 O    -0.00000    0.00623    2.29714
 30 O     0.00000   -0.01757   -3.01272
 31 Mo   -0.00000    0.25892   -0.09264
 32 Mo    0.00000   -0.01407    0.02495
 33 O     2.61368   -0.03264   -0.25485
 34 O    -2.61368   -0.03264   -0.25485
 35 O    -0.00000    0.03319    2.21844
 36 O     0.00000   -0.04109    0.03298
 37 Mo   -0.00000    0.19531   -0.06306
 38 Mo    0.00000    0.00699   -0.02253
 39 O    -0.00978   -0.01070    0.03181
 40 O     0.00978   -0.01070    0.03181
 41 O     0.00000   -0.04493   -0.13414
 42 O     0.00000   -0.01627   -0.00038
 43 Mo    0.00000   -0.03384    0.07643
 44 Mo    0.00000    0.00106   -3.35209
 45 O    -0.12183   -0.25410    0.08547
 46 O     0.12183   -0.25410    0.08547
 47 O     0.00000   -0.05389    0.02200
 48 O     0.00000   -0.00189    0.75638
 49 Mo   -0.00000    0.01610   -3.08920
 50 Mo   -0.00000    0.00414    2.34014
 51 O     2.47139    0.00019   -0.41389
 52 O    -2.47139    0.00019   -0.41389
 53 O    -0.00000    0.01833    2.31050
 54 O    -0.00000    0.00625   -3.00918
 55 Mo    0.00000   -0.02904    0.13030
 56 Mo    0.00000   -0.01379   -0.04032
 57 O     2.60219    0.02485   -0.26582
 58 O    -2.60219    0.02485   -0.26582
 59 O     0.00000   -0.07555    2.42808
 60 O     0.00000    0.00207    0.01659
 61 Mo    0.00000   -0.00894   -0.02694
 62 Mo    0.00000    0.00143   -0.02247
 63 O     0.00077    0.00144    0.00150
 64 O    -0.00077    0.00144    0.00150
 65 O    -0.00000    0.04601   -0.08225
 66 O     0.00000   -0.00883    0.03843
 67 Mo   -0.00000    0.04482   -0.02182
 68 Mo   -0.00000    0.09565    0.09948
 69 O     0.01943    0.03182    0.03057
 70 O    -0.01943    0.03182    0.03057
 71 O     0.00000   -0.01597   -0.00536
 72 N    -0.00000   12.91392    6.22775
 73 N     0.00000  -13.05374   -5.66621
 74 O    -0.00000    0.11989    3.09829

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.861583   26.919927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.064558   27.458219    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.060329   24.586078    ( 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  12:13:35  -2.43   +inf  -635.417773    4      1      
iter:   2  12:15:52  -2.99  -2.86  -635.904367    3      1      
iter:   3  12:18:08  -3.44  -2.22  -635.400558    3      1      
iter:   4  12:20:26  -3.77  -2.97  -635.382411    3      1      
iter:   5  12:22:46  -4.17  -3.66  -635.381191    3      1      
iter:   6  12:25:03  -4.27  -3.73  -635.381267    3      1      
iter:   7  12:27:21  -4.53  -3.87  -635.380549    3      1      
iter:   8  12:29:39  -4.66  -3.87  -635.383734    3      1      
iter:   9  12:31:55  -4.85  -3.51  -635.380394    3      1      
iter:  10  12:34:14  -5.20  -3.93  -635.380514    2      1      
iter:  11  12:36:33  -5.79  -4.16  -635.380843    2      1      
iter:  12  12:38:50  -5.95  -4.13  -635.380601    2      1      
iter:  13  12:41:08  -6.06  -4.37  -635.380591    2      1      
iter:  14  12:43:26  -6.29  -4.51  -635.380509    2      1      
iter:  15  12:45:42  -6.37  -4.51  -635.381381    2      1      
iter:  16  12:47:59  -6.53  -4.02  -635.380528    2      1      
iter:  17  12:50:18  -7.09  -4.67  -635.380633    2      1      
iter:  18  12:52:34  -7.31  -4.95  -635.380589    2      1      
iter:  19  12:54:47  -7.56  -5.18  -635.380623    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239396, -42.694660, -0.295360) |e|*Ang

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

Kinetic:       +199.686313
Potential:     -413.487505
External:        +0.000000
XC:            -433.671494
Entropy (-ST):   -1.244089
Local:          +12.714108
--------------------------
Free energy:   -636.002667
Extrapolated:  -635.380623

Fermi level: -5.14168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.01248    0.04789
  0   319     -4.95935    0.03090
  0   320     -4.95258    0.02914
  0   321     -4.92624    0.02309

  1   318     -5.25882    0.33929
  1   319     -5.23804    0.32170
  1   320     -5.21913    0.30422
  1   321     -5.15845    0.24081



Forces in eV/Ang:
  0 O    -0.00000    0.00715    0.77235
  1 Mo    0.00000   -0.02449   -3.06998
  2 Mo    0.00000   -0.00338    2.34915
  3 O     2.47276    0.00106   -0.41061
  4 O    -2.47276    0.00106   -0.41061
  5 O     0.00000   -0.01752    2.31586
  6 O    -0.00000    0.00138   -3.03427
  7 Mo    0.00000   -0.18163   -0.17269
  8 Mo   -0.00000    0.05456   -0.15732
  9 O     2.62214    0.01822   -0.23556
 10 O    -2.62214    0.01822   -0.23556
 11 O     0.00000   -0.03297    2.20355
 12 O     0.00000    0.00497    0.00348
 13 Mo    0.00000   -0.15322   -0.03015
 14 Mo    0.00000   -0.00313   -0.02341
 15 O    -0.01335    0.01808    0.03804
 16 O     0.01335    0.01808    0.03804
 17 O     0.00000   -0.10276    0.61230
 18 O     0.00000   -0.01901   -0.03944
 19 Mo   -0.00000    0.02936    0.02656
 20 Mo   -0.00000    0.09687   -1.56996
 21 O    -0.10062    0.15796    0.23307
 22 O     0.10062    0.15796    0.23307
 23 O    -0.00000    0.03238   -0.05803
 24 O     0.00000   -0.00316    0.76307
 25 Mo    0.00000   -0.00058   -3.10545
 26 Mo    0.00000   -0.00200    2.35902
 27 O     2.47652   -0.00042   -0.41174
 28 O    -2.47652   -0.00042   -0.41174
 29 O    -0.00000    0.00619    2.29720
 30 O     0.00000   -0.01752   -3.01265
 31 Mo   -0.00000    0.25898   -0.09257
 32 Mo    0.00000   -0.01442    0.02476
 33 O     2.61353   -0.03265   -0.25477
 34 O    -2.61353   -0.03265   -0.25477
 35 O    -0.00000    0.03326    2.21878
 36 O     0.00000   -0.04126    0.03331
 37 Mo   -0.00000    0.19882   -0.05984
 38 Mo    0.00000    0.00682   -0.02344
 39 O    -0.00942   -0.01072    0.03190
 40 O     0.00942   -0.01072    0.03190
 41 O     0.00000   -0.05723   -0.12829
 42 O     0.00000   -0.01617    0.00058
 43 Mo    0.00000   -0.03533    0.07547
 44 Mo    0.00000    0.01550   -3.20190
 45 O    -0.10674   -0.26393    0.06379
 46 O     0.10674   -0.26393    0.06379
 47 O     0.00000   -0.05097    0.01977
 48 O     0.00000   -0.00189    0.75678
 49 Mo   -0.00000    0.01624   -3.08844
 50 Mo   -0.00000    0.00412    2.34121
 51 O     2.47119    0.00016   -0.41336
 52 O    -2.47119    0.00016   -0.41336
 53 O    -0.00000    0.01832    2.31058
 54 O    -0.00000    0.00623   -3.00907
 55 Mo    0.00000   -0.02902    0.13067
 56 Mo    0.00000   -0.01365   -0.04061
 57 O     2.60188    0.02480   -0.26573
 58 O    -2.60188    0.02480   -0.26573
 59 O     0.00000   -0.07557    2.42800
 60 O     0.00000    0.00065    0.01734
 61 Mo    0.00000   -0.00335   -0.03126
 62 Mo    0.00000    0.00137   -0.02283
 63 O     0.00082    0.00100    0.00237
 64 O    -0.00082    0.00100    0.00237
 65 O    -0.00000    0.04196   -0.07918
 66 O     0.00000   -0.01012    0.03940
 67 Mo   -0.00000    0.03807   -0.02943
 68 Mo   -0.00000    0.12326    0.09988
 69 O    -0.00159    0.01397    0.05595
 70 O     0.00159    0.01397    0.05595
 71 O     0.00000   -0.01165   -0.00390
 72 N    -0.00000   13.02432    6.18990
 73 N     0.00000  -13.14502   -5.59373
 74 O    -0.00000    0.17324    2.90250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.856163   26.916811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.065367   27.447987    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.020335   24.586730    ( 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  13:03:51  -2.44   +inf  -635.338230    4      1      
iter:   2  13:06:07  -3.29  -3.17  -635.369070    3      1      
iter:   3  13:08:25  -3.73  -2.79  -635.354071    3      1      
iter:   4  13:10:40  -4.09  -3.00  -635.333082    3      1      
iter:   5  13:12:56  -4.28  -3.63  -635.332449    3      1      
iter:   6  13:15:13  -4.35  -3.70  -635.332838    3      1      
iter:   7  13:17:27  -4.64  -3.93  -635.331966    3      1      
iter:   8  13:19:44  -4.73  -3.88  -635.332275    3      1      
iter:   9  13:21:58  -5.09  -4.18  -635.332132    2      1      
iter:  10  13:24:13  -5.54  -4.23  -635.332018    3      1      
iter:  11  13:26:30  -5.70  -3.98  -635.332562    2      1      
iter:  12  13:28:48  -6.03  -4.16  -635.332079    2      1      
iter:  13  13:31:05  -6.36  -4.41  -635.332243    2      1      
iter:  14  13:33:20  -6.37  -4.52  -635.332149    2      1      
iter:  15  13:35:37  -6.47  -4.60  -635.332203    2      1      
iter:  16  13:37:52  -6.70  -4.66  -635.332400    2      1      
iter:  17  13:40:07  -7.13  -4.41  -635.332155    2      1      
iter:  18  13:42:22  -7.60  -4.93  -635.332241    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239454, -42.690243, -0.300320) |e|*Ang

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

Kinetic:       +199.254728
Potential:     -413.107239
External:        +0.000000
XC:            -433.579135
Entropy (-ST):   -1.244007
Local:          +12.721408
--------------------------
Free energy:   -635.954245
Extrapolated:  -635.332241

Fermi level: -5.14630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.01705    0.04787
  0   319     -4.96418    0.03095
  0   320     -4.95702    0.02909
  0   321     -4.93000    0.02292

  1   318     -5.26355    0.33937
  1   319     -5.24266    0.32171
  1   320     -5.22388    0.30434
  1   321     -5.16303    0.24076



Forces in eV/Ang:
  0 O    -0.00000    0.00717    0.77295
  1 Mo    0.00000   -0.02476   -3.06971
  2 Mo    0.00000   -0.00342    2.34952
  3 O     2.47245    0.00103   -0.41057
  4 O    -2.47245    0.00103   -0.41057
  5 O     0.00000   -0.01751    2.31547
  6 O    -0.00000    0.00141   -3.03471
  7 Mo    0.00000   -0.18176   -0.17322
  8 Mo   -0.00000    0.05480   -0.15775
  9 O     2.62211    0.01813   -0.23581
 10 O    -2.62211    0.01813   -0.23581
 11 O     0.00000   -0.03309    2.20349
 12 O     0.00000    0.00436    0.00352
 13 Mo    0.00000   -0.15186   -0.03060
 14 Mo    0.00000   -0.00299   -0.02325
 15 O    -0.01324    0.01821    0.03815
 16 O     0.01324    0.01821    0.03815
 17 O     0.00000   -0.11154    0.60993
 18 O     0.00000   -0.01951   -0.03865
 19 Mo   -0.00000    0.03002    0.02460
 20 Mo   -0.00000    0.10782   -1.57999
 21 O    -0.09860    0.15868    0.23318
 22 O     0.09860    0.15868    0.23318
 23 O    -0.00000    0.03380   -0.05987
 24 O     0.00000   -0.00321    0.76359
 25 Mo    0.00000   -0.00056   -3.10533
 26 Mo    0.00000   -0.00197    2.35946
 27 O     2.47624   -0.00046   -0.41166
 28 O    -2.47624   -0.00046   -0.41166
 29 O    -0.00000    0.00617    2.29697
 30 O     0.00000   -0.01748   -3.01309
 31 Mo   -0.00000    0.25898   -0.09336
 32 Mo    0.00000   -0.01479    0.02407
 33 O     2.61370   -0.03266   -0.25505
 34 O    -2.61370   -0.03266   -0.25505
 35 O    -0.00000    0.03331    2.21875
 36 O     0.00000   -0.04132    0.03369
 37 Mo   -0.00000    0.20142   -0.05651
 38 Mo    0.00000    0.00660   -0.02367
 39 O    -0.00884   -0.01079    0.03169
 40 O     0.00884   -0.01079    0.03169
 41 O     0.00000   -0.06989   -0.12045
 42 O     0.00000   -0.01599    0.00134
 43 Mo    0.00000   -0.03582    0.07415
 44 Mo   -0.00000    0.02754   -3.04595
 45 O    -0.09058   -0.27401    0.04107
 46 O     0.09058   -0.27401    0.04107
 47 O     0.00000   -0.04693    0.01787
 48 O     0.00000   -0.00185    0.75718
 49 Mo   -0.00000    0.01646   -3.08811
 50 Mo   -0.00000    0.00416    2.34160
 51 O     2.47092    0.00020   -0.41330
 52 O    -2.47092    0.00020   -0.41330
 53 O    -0.00000    0.01836    2.31032
 54 O    -0.00000    0.00624   -3.00952
 55 Mo    0.00000   -0.02898    0.13014
 56 Mo    0.00000   -0.01352   -0.04159
 57 O     2.60188    0.02475   -0.26599
 58 O    -2.60188    0.02475   -0.26599
 59 O     0.00000   -0.07555    2.42752
 60 O     0.00000   -0.00118    0.01828
 61 Mo   -0.00000    0.00299   -0.03549
 62 Mo    0.00000    0.00144   -0.02276
 63 O     0.00120    0.00061    0.00295
 64 O    -0.00120    0.00061    0.00295
 65 O    -0.00000    0.03821   -0.07697
 66 O     0.00000   -0.01141    0.04057
 67 Mo   -0.00000    0.03175   -0.03669
 68 Mo   -0.00000    0.15252    0.10060
 69 O    -0.02054   -0.00152    0.08194
 70 O     0.02054   -0.00152    0.08194
 71 O     0.00000   -0.00852   -0.00229
 72 N    -0.00000   13.10092    6.14595
 73 N     0.00000  -13.21035   -5.56043
 74 O    -0.00000    0.13353    2.71606

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.850714   26.913724    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.066171   27.437767    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.980340   24.587394    ( 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  13:51:59  -2.44   +inf  -635.296495    4      1      
iter:   2  13:54:16  -3.24  -3.06  -635.384184    4      1      
iter:   3  13:56:32  -3.65  -2.57  -635.308281    3      1      
iter:   4  13:58:46  -4.02  -2.97  -635.283694    3      1      
iter:   5  14:01:00  -4.25  -3.64  -635.282608    3      1      
iter:   6  14:03:17  -4.33  -3.69  -635.282993    3      1      
iter:   7  14:05:32  -4.64  -3.92  -635.282277    3      1      
iter:   8  14:07:48  -4.66  -3.88  -635.284811    3      1      
iter:   9  14:10:03  -5.03  -3.54  -635.282551    3      1      
iter:  10  14:12:18  -5.19  -3.83  -635.282322    3      1      
iter:  11  14:14:34  -5.72  -4.19  -635.282736    2      1      
iter:  12  14:16:48  -5.80  -4.13  -635.282420    2      1      
iter:  13  14:19:04  -6.15  -4.45  -635.282418    2      1      
iter:  14  14:21:20  -6.29  -4.52  -635.282248    2      1      
iter:  15  14:23:33  -6.43  -4.43  -635.282724    2      1      
iter:  16  14:25:47  -6.71  -4.28  -635.282308    2      1      
iter:  17  14:28:01  -7.23  -4.60  -635.282400    2      1      
iter:  18  14:30:15  -7.66  -5.04  -635.282437    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239518, -42.685688, -0.309127) |e|*Ang

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

Kinetic:       +198.676512
Potential:     -412.601449
External:        +0.000000
XC:            -433.464212
Entropy (-ST):   -1.243955
Local:          +12.728688
--------------------------
Free energy:   -635.904415
Extrapolated:  -635.282437

Fermi level: -5.15481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.02556    0.04787
  0   319     -4.97290    0.03101
  0   320     -4.96552    0.02909
  0   321     -4.93773    0.02276

  1   318     -5.27215    0.33945
  1   319     -5.25117    0.32171
  1   320     -5.23244    0.30439
  1   321     -5.17150    0.24073



Forces in eV/Ang:
  0 O    -0.00000    0.00721    0.77345
  1 Mo    0.00000   -0.02502   -3.07008
  2 Mo    0.00000   -0.00343    2.34968
  3 O     2.47233    0.00101   -0.41047
  4 O    -2.47233    0.00101   -0.41047
  5 O     0.00000   -0.01746    2.31541
  6 O    -0.00000    0.00145   -3.03506
  7 Mo    0.00000   -0.18186   -0.17287
  8 Mo   -0.00000    0.05511   -0.15755
  9 O     2.62209    0.01804   -0.23580
 10 O    -2.62209    0.01804   -0.23580
 11 O     0.00000   -0.03319    2.20376
 12 O     0.00000    0.00409    0.00356
 13 Mo    0.00000   -0.15077   -0.03138
 14 Mo    0.00000   -0.00274   -0.02356
 15 O    -0.01324    0.01827    0.03823
 16 O     0.01324    0.01827    0.03823
 17 O     0.00000   -0.12065    0.60746
 18 O     0.00000   -0.02005   -0.03838
 19 Mo   -0.00000    0.03159    0.02492
 20 Mo   -0.00000    0.11476   -1.59315
 21 O    -0.09601    0.15929    0.23308
 22 O     0.09601    0.15929    0.23308
 23 O    -0.00000    0.03449   -0.06217
 24 O     0.00000   -0.00325    0.76406
 25 Mo    0.00000   -0.00057   -3.10589
 26 Mo    0.00000   -0.00195    2.35961
 27 O     2.47609   -0.00045   -0.41153
 28 O    -2.47609   -0.00045   -0.41153
 29 O    -0.00000    0.00614    2.29711
 30 O     0.00000   -0.01747   -3.01351
 31 Mo   -0.00000    0.25895   -0.09327
 32 Mo    0.00000   -0.01516    0.02401
 33 O     2.61389   -0.03266   -0.25507
 34 O    -2.61389   -0.03266   -0.25507
 35 O    -0.00000    0.03335    2.21904
 36 O     0.00000   -0.04159    0.03412
 37 Mo   -0.00000    0.20312   -0.05339
 38 Mo    0.00000    0.00650   -0.02449
 39 O    -0.00836   -0.01079    0.03149
 40 O     0.00836   -0.01079    0.03149
 41 O     0.00000   -0.08207   -0.10866
 42 O     0.00000   -0.01571    0.00152
 43 Mo    0.00000   -0.03721    0.07438
 44 Mo   -0.00000    0.02386   -2.82329
 45 O    -0.07199   -0.28534    0.01620
 46 O     0.07199   -0.28534    0.01620
 47 O     0.00000   -0.04209    0.01532
 48 O     0.00000   -0.00185    0.75748
 49 Mo   -0.00000    0.01670   -3.08846
 50 Mo   -0.00000    0.00418    2.34174
 51 O     2.47080    0.00019   -0.41319
 52 O    -2.47080    0.00019   -0.41319
 53 O    -0.00000    0.01837    2.31037
 54 O    -0.00000    0.00628   -3.00991
 55 Mo    0.00000   -0.02894    0.13052
 56 Mo    0.00000   -0.01345   -0.04203
 57 O     2.60189    0.02471   -0.26600
 58 O    -2.60189    0.02471   -0.26600
 59 O     0.00000   -0.07554    2.42744
 60 O     0.00000   -0.00299    0.01927
 61 Mo   -0.00000    0.01084   -0.04011
 62 Mo    0.00000    0.00129   -0.02335
 63 O     0.00134    0.00018    0.00354
 64 O    -0.00134    0.00018    0.00354
 65 O    -0.00000    0.03480   -0.07505
 66 O     0.00000   -0.01271    0.04119
 67 Mo   -0.00000    0.02473   -0.04027
 68 Mo   -0.00000    0.18093    0.10499
 69 O    -0.04009   -0.01786    0.10605
 70 O     0.04009   -0.01786    0.10605
 71 O     0.00000   -0.00550   -0.00160
 72 N    -0.00000   13.12566    6.09446
 73 N     0.00000  -13.32707   -5.48603
 74 O    -0.00000    0.21170    2.43770

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.856948   26.912255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.068521   27.434890    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.940342   24.587822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:49  -2.47   +inf  -635.334267    3      1      
iter:   2  14:42:06  -3.31  -3.15  -635.485979    3      1      
iter:   3  14:44:22  -3.74  -2.55  -635.333106    3      1      
iter:   4  14:46:40  -4.12  -3.51  -635.332887    3      1      
iter:   5  14:48:57  -4.32  -3.70  -635.333593    3      1      
iter:   6  14:51:12  -4.58  -3.61  -635.332765    3      1      
iter:   7  14:53:29  -4.73  -3.79  -635.332094    3      1      
iter:   8  14:55:45  -4.80  -4.09  -635.331519    3      1      
iter:   9  14:58:02  -5.41  -4.06  -635.334190    2      1      
iter:  10  15:00:18  -5.51  -3.65  -635.331973    2      1      
iter:  11  15:02:34  -5.84  -4.42  -635.331925    2      1      
iter:  12  15:04:48  -6.06  -4.41  -635.331844    2      1      
iter:  13  15:07:05  -6.33  -4.15  -635.331913    2      1      
iter:  14  15:09:19  -6.36  -4.64  -635.331922    2      1      
iter:  15  15:11:35  -6.63  -4.79  -635.332243    2      1      
iter:  16  15:13:50  -7.00  -4.37  -635.331747    2      1      
iter:  17  15:16:07  -7.16  -4.52  -635.331951    2      1      
iter:  18  15:18:20  -7.20  -4.91  -635.331983    2      1      
iter:  19  15:20:34  -7.21  -4.85  -635.331861    2      1      
iter:  20  15:22:47  -7.82  -4.79  -635.331915    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239677, -42.681564, -0.317908) |e|*Ang

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

Kinetic:       +198.350559
Potential:     -412.329404
External:        +0.000000
XC:            -433.467164
Entropy (-ST):   -1.244039
Local:          +12.736114
--------------------------
Free energy:   -635.953935
Extrapolated:  -635.331915

Fermi level: -5.16312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03410    0.04796
  0   319     -4.98145    0.03107
  0   320     -4.97385    0.02910
  0   321     -4.94532    0.02261

  1   318     -5.28047    0.33946
  1   319     -5.25954    0.32176
  1   320     -5.24060    0.30425
  1   321     -5.17997    0.24090



Forces in eV/Ang:
  0 O    -0.00000    0.00723    0.77304
  1 Mo    0.00000   -0.02526   -3.07038
  2 Mo    0.00000   -0.00347    2.34934
  3 O     2.47271    0.00098   -0.41052
  4 O    -2.47271    0.00098   -0.41052
  5 O     0.00000   -0.01743    2.31569
  6 O    -0.00000    0.00146   -3.03451
  7 Mo    0.00000   -0.18193   -0.17243
  8 Mo   -0.00000    0.05546   -0.15735
  9 O     2.62185    0.01796   -0.23577
 10 O    -2.62185    0.01796   -0.23577
 11 O     0.00000   -0.03333    2.20330
 12 O     0.00000    0.00403    0.00371
 13 Mo    0.00000   -0.14979   -0.03260
 14 Mo    0.00000   -0.00240   -0.02400
 15 O    -0.01337    0.01841    0.03791
 16 O     0.01337    0.01841    0.03791
 17 O     0.00000   -0.12990    0.60460
 18 O     0.00000   -0.02039   -0.03779
 19 Mo   -0.00000    0.03313    0.02772
 20 Mo   -0.00000    0.11905   -1.60063
 21 O    -0.09342    0.15962    0.23525
 22 O     0.09342    0.15962    0.23525
 23 O    -0.00000    0.03474   -0.06159
 24 O     0.00000   -0.00328    0.76363
 25 Mo    0.00000   -0.00062   -3.10636
 26 Mo    0.00000   -0.00193    2.35927
 27 O     2.47648   -0.00046   -0.41156
 28 O    -2.47648   -0.00046   -0.41156
 29 O    -0.00000    0.00613    2.29758
 30 O     0.00000   -0.01751   -3.01304
 31 Mo   -0.00000    0.25889   -0.09305
 32 Mo    0.00000   -0.01553    0.02406
 33 O     2.61384   -0.03266   -0.25506
 34 O    -2.61384   -0.03266   -0.25506
 35 O    -0.00000    0.03336    2.21879
 36 O     0.00000   -0.04172    0.03465
 37 Mo   -0.00000    0.20366   -0.05059
 38 Mo    0.00000    0.00603   -0.02552
 39 O    -0.00809   -0.01078    0.03091
 40 O     0.00809   -0.01078    0.03091
 41 O     0.00000   -0.09468   -0.09424
 42 O     0.00000   -0.01587    0.00112
 43 Mo    0.00000   -0.03836    0.07551
 44 Mo   -0.00000    0.01634   -2.56795
 45 O    -0.05054   -0.29641   -0.00978
 46 O     0.05054   -0.29641   -0.00978
 47 O     0.00000   -0.03565    0.01710
 48 O     0.00000   -0.00184    0.75689
 49 Mo   -0.00000    0.01697   -3.08874
 50 Mo   -0.00000    0.00422    2.34137
 51 O     2.47120    0.00022   -0.41323
 52 O    -2.47120    0.00022   -0.41323
 53 O    -0.00000    0.01838    2.31072
 54 O    -0.00000    0.00638   -3.00943
 55 Mo    0.00000   -0.02892    0.13102
 56 Mo    0.00000   -0.01346   -0.04246
 57 O     2.60167    0.02466   -0.26597
 58 O    -2.60167    0.02466   -0.26597
 59 O     0.00000   -0.07550    2.42677
 60 O     0.00000   -0.00523    0.02040
 61 Mo   -0.00000    0.01937   -0.04561
 62 Mo    0.00000    0.00149   -0.02413
 63 O     0.00132   -0.00034    0.00327
 64 O    -0.00132   -0.00034    0.00327
 65 O    -0.00000    0.03241   -0.07622
 66 O     0.00000   -0.01346    0.04169
 67 Mo   -0.00000    0.01809   -0.03961
 68 Mo   -0.00000    0.20979    0.11622
 69 O    -0.05985   -0.03226    0.13652
 70 O     0.05985   -0.03226    0.13652
 71 O     0.00000   -0.00431    0.00329
 72 N    -0.00000   13.11020    6.08306
 73 N     0.00000  -13.23501   -5.44885
 74 O    -0.00000    0.24632    2.19099

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                   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    2.862256   26.910750    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.070752   27.431487    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.900344   24.588132    ( 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  15:30:20  -2.48   +inf  -635.376119    3      1      
iter:   2  15:32:37  -3.39  -3.35  -635.395389    3      1      
iter:   3  15:34:53  -3.85  -2.82  -635.374831    3      1      
iter:   4  15:37:10  -4.11  -3.56  -635.372610    3      1      
iter:   5  15:39:25  -4.29  -3.70  -635.374026    3      1      
iter:   6  15:41:41  -4.59  -3.48  -635.372002    3      1      
iter:   7  15:43:58  -4.92  -4.03  -635.371760    3      1      
iter:   8  15:46:13  -4.87  -4.09  -635.372570    3      1      
iter:   9  15:48:27  -5.38  -3.88  -635.370483    2      1      
iter:  10  15:50:42  -5.40  -3.61  -635.371681    3      1      
iter:  11  15:52:56  -5.79  -4.35  -635.371539    2      1      
iter:  12  15:55:13  -6.24  -4.31  -635.371709    2      1      
iter:  13  15:57:27  -6.45  -4.32  -635.371449    2      1      
iter:  14  15:59:42  -6.44  -4.43  -635.371486    2      1      
iter:  15  16:01:59  -6.70  -4.60  -635.371434    2      1      
iter:  16  16:04:15  -6.95  -4.60  -635.371834    2      1      
iter:  17  16:06:30  -7.40  -4.51  -635.371605    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239840, -42.677321, -0.327759) |e|*Ang

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

Kinetic:       +197.897925
Potential:     -411.952219
External:        +0.000000
XC:            -433.442642
Entropy (-ST):   -1.243971
Local:          +12.747315
--------------------------
Free energy:   -635.993590
Extrapolated:  -635.371605

Fermi level: -5.17293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04381    0.04792
  0   319     -4.99147    0.03113
  0   320     -4.98395    0.02917
  0   321     -4.95451    0.02248

  1   318     -5.29038    0.33954
  1   319     -5.26929    0.32170
  1   320     -5.25053    0.30437
  1   321     -5.18970    0.24081



Forces in eV/Ang:
  0 O    -0.00000    0.00727    0.77302
  1 Mo    0.00000   -0.02551   -3.07117
  2 Mo    0.00000   -0.00348    2.34740
  3 O     2.47264    0.00090   -0.41095
  4 O    -2.47264    0.00090   -0.41095
  5 O     0.00000   -0.01738    2.31604
  6 O    -0.00000    0.00151   -3.03425
  7 Mo    0.00000   -0.18216   -0.17214
  8 Mo   -0.00000    0.05578   -0.15746
  9 O     2.62166    0.01784   -0.23545
 10 O    -2.62166    0.01784   -0.23545
 11 O     0.00000   -0.03345    2.20366
 12 O     0.00000    0.00417    0.00444
 13 Mo    0.00000   -0.14873   -0.03412
 14 Mo    0.00000   -0.00219   -0.02434
 15 O    -0.01339    0.01844    0.03779
 16 O     0.01339    0.01844    0.03779
 17 O     0.00000   -0.13921    0.59922
 18 O     0.00000   -0.02092   -0.03805
 19 Mo   -0.00000    0.03365    0.03023
 20 Mo   -0.00000    0.13145   -1.60098
 21 O    -0.09086    0.16052    0.23741
 22 O     0.09086    0.16052    0.23741
 23 O    -0.00000    0.03650   -0.06279
 24 O     0.00000   -0.00330    0.76364
 25 Mo    0.00000   -0.00069   -3.10741
 26 Mo    0.00000   -0.00185    2.35734
 27 O     2.47640   -0.00042   -0.41199
 28 O    -2.47640   -0.00042   -0.41199
 29 O    -0.00000    0.00615    2.29810
 30 O     0.00000   -0.01747   -3.01284
 31 Mo   -0.00000    0.25896   -0.09307
 32 Mo    0.00000   -0.01592    0.02358
 33 O     2.61393   -0.03264   -0.25478
 34 O    -2.61393   -0.03264   -0.25478
 35 O    -0.00000    0.03341    2.21919
 36 O     0.00000   -0.04201    0.03564
 37 Mo   -0.00000    0.20264   -0.04761
 38 Mo    0.00000    0.00600   -0.02605
 39 O    -0.00738   -0.01071    0.03069
 40 O     0.00738   -0.01071    0.03069
 41 O     0.00000   -0.10584   -0.07271
 42 O     0.00000   -0.01492    0.00113
 43 Mo    0.00000   -0.03720    0.07883
 44 Mo    0.00000   -0.02845   -2.28603
 45 O    -0.03340   -0.30715   -0.03240
 46 O     0.03340   -0.30715   -0.03240
 47 O     0.00000   -0.03255    0.01621
 48 O     0.00000   -0.00186    0.75672
 49 Mo   -0.00000    0.01728   -3.08958
 50 Mo   -0.00000    0.00420    2.33945
 51 O     2.47110    0.00023   -0.41365
 52 O    -2.47110    0.00023   -0.41365
 53 O    -0.00000    0.01835    2.31117
 54 O    -0.00000    0.00639   -3.00917
 55 Mo    0.00000   -0.02886    0.13132
 56 Mo    0.00000   -0.01345   -0.04324
 57 O     2.60153    0.02463   -0.26568
 58 O    -2.60153    0.02463   -0.26568
 59 O     0.00000   -0.07548    2.42675
 60 O     0.00000   -0.00744    0.02199
 61 Mo   -0.00000    0.02911   -0.04984
 62 Mo    0.00000    0.00141   -0.02460
 63 O     0.00172   -0.00087    0.00412
 64 O    -0.00172   -0.00087    0.00412
 65 O    -0.00000    0.02886   -0.07466
 66 O     0.00000   -0.01503    0.04218
 67 Mo   -0.00000    0.01029   -0.04422
 68 Mo   -0.00000    0.24055    0.11952
 69 O    -0.07613   -0.04629    0.15641
 70 O     0.07613   -0.04629    0.15641
 71 O     0.00000   -0.00038    0.00517
 72 N    -0.00000   13.05320    6.06191
 73 N     0.00000  -13.17235   -5.42286
 74 O    -0.00000    0.25537    1.86867

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                  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    2.866391   26.910179    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.072963   27.427924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.860361   24.586945    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:20:39  -2.47   +inf  -635.396658    3      1      
iter:   2  16:22:55  -3.38  -3.60  -635.397547    3      1      
iter:   3  16:25:10  -3.84  -3.70  -635.402428    3      1      
iter:   4  16:27:26  -4.17  -3.31  -635.397097    3      1      
iter:   5  16:29:53  -4.39  -3.27  -635.398556    3      1      
iter:   6  16:32:27  -4.63  -3.58  -635.397239    3      1      
iter:   7  16:34:59  -4.84  -3.86  -635.396402    3      1      
iter:   8  16:37:31  -4.99  -4.14  -635.396806    3      1      
iter:   9  16:40:04  -5.25  -4.12  -635.396217    2      1      
iter:  10  16:42:36  -5.70  -4.17  -635.396682    2      1      
iter:  11  16:45:09  -6.04  -4.30  -635.396535    2      1      
iter:  12  16:47:41  -6.26  -4.32  -635.396401    2      1      
iter:  13  16:50:13  -6.59  -4.30  -635.396521    2      1      
iter:  14  16:52:45  -6.63  -4.67  -635.396478    2      1      
iter:  15  16:55:17  -6.70  -4.79  -635.396626    2      1      
iter:  16  16:57:39  -6.97  -4.60  -635.396437    2      1      
iter:  17  17:00:10  -7.42  -4.88  -635.396529    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239948, -42.672858, -0.336966) |e|*Ang

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

Kinetic:       +197.559614
Potential:     -411.667144
External:        +0.000000
XC:            -433.423685
Entropy (-ST):   -1.243910
Local:          +12.756641
--------------------------
Free energy:   -636.018484
Extrapolated:  -635.396529

Fermi level: -5.18184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05262    0.04788
  0   319     -5.00060    0.03119
  0   320     -4.99337    0.02930
  0   321     -4.96273    0.02234

  1   318     -5.29944    0.33966
  1   319     -5.27822    0.32173
  1   320     -5.25948    0.30440
  1   321     -5.19848    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00735    0.77372
  1 Mo    0.00000   -0.02571   -3.07189
  2 Mo    0.00000   -0.00347    2.34720
  3 O     2.47208    0.00094   -0.41124
  4 O    -2.47208    0.00094   -0.41124
  5 O     0.00000   -0.01727    2.31528
  6 O    -0.00000    0.00155   -3.03534
  7 Mo    0.00000   -0.18223   -0.17219
  8 Mo   -0.00000    0.05619   -0.15809
  9 O     2.62177    0.01777   -0.23561
 10 O    -2.62177    0.01777   -0.23561
 11 O     0.00000   -0.03355    2.20377
 12 O     0.00000    0.00464    0.00509
 13 Mo    0.00000   -0.14818   -0.03434
 14 Mo    0.00000   -0.00183   -0.02324
 15 O    -0.01330    0.01855    0.03852
 16 O     0.01330    0.01855    0.03852
 17 O     0.00000   -0.14916    0.59680
 18 O     0.00000   -0.02120   -0.03646
 19 Mo   -0.00000    0.03560    0.03016
 20 Mo   -0.00000    0.13708   -1.61034
 21 O    -0.08796    0.16084    0.23701
 22 O     0.08796    0.16084    0.23701
 23 O    -0.00000    0.03646   -0.06641
 24 O     0.00000   -0.00337    0.76436
 25 Mo    0.00000   -0.00083   -3.10835
 26 Mo    0.00000   -0.00189    2.35715
 27 O     2.47579   -0.00044   -0.41224
 28 O    -2.47579   -0.00044   -0.41224
 29 O    -0.00000    0.00611    2.29760
 30 O     0.00000   -0.01747   -3.01407
 31 Mo   -0.00000    0.25891   -0.09334
 32 Mo    0.00000   -0.01633    0.02296
 33 O     2.61427   -0.03263   -0.25499
 34 O    -2.61427   -0.03263   -0.25499
 35 O    -0.00000    0.03343    2.21965
 36 O     0.00000   -0.04227    0.03657
 37 Mo   -0.00000    0.20127   -0.04352
 38 Mo    0.00000    0.00566   -0.02584
 39 O    -0.00674   -0.01064    0.03123
 40 O     0.00674   -0.01064    0.03123
 41 O     0.00000   -0.11740   -0.05124
 42 O     0.00000   -0.01473    0.00124
 43 Mo    0.00000   -0.03833    0.07680
 44 Mo    0.00000   -0.05946   -2.03764
 45 O    -0.00981   -0.31947   -0.06256
 46 O     0.00981   -0.31947   -0.06256
 47 O     0.00000   -0.02673    0.01354
 48 O     0.00000   -0.00186    0.75723
 49 Mo   -0.00000    0.01758   -3.09030
 50 Mo   -0.00000    0.00426    2.33926
 51 O     2.47057    0.00018   -0.41393
 52 O    -2.47057    0.00018   -0.41393
 53 O    -0.00000    0.01832    2.31049
 54 O    -0.00000    0.00644   -3.01030
 55 Mo    0.00000   -0.02884    0.13135
 56 Mo    0.00000   -0.01350   -0.04445
 57 O     2.60166    0.02458   -0.26588
 58 O    -2.60166    0.02458   -0.26588
 59 O     0.00000   -0.07546    2.42671
 60 O     0.00000   -0.00999    0.02374
 61 Mo   -0.00000    0.03932   -0.05388
 62 Mo    0.00000    0.00150   -0.02425
 63 O     0.00211   -0.00144    0.00529
 64 O    -0.00211   -0.00144    0.00529
 65 O    -0.00000    0.02702   -0.07388
 66 O     0.00000   -0.01601    0.04326
 67 Mo   -0.00000    0.00408   -0.04811
 68 Mo   -0.00000    0.27083    0.12410
 69 O    -0.09230   -0.05844    0.18104
 70 O     0.09230   -0.05844    0.18104
 71 O     0.00000    0.00163    0.00568
 72 N    -0.00000   12.98285    6.04042
 73 N     0.00000  -13.12509   -5.37820
 74 O    -0.00000    0.33195    1.60698

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                  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    2.869061   26.910504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.074970   27.424056    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.820423   24.584730    ( 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  17:11:14  -2.46   +inf  -635.408010    2      1      
iter:   2  17:13:49  -3.36  -3.29  -635.416670    3      1      
iter:   3  17:16:22  -3.88  -3.17  -635.407973    3      1      
iter:   4  17:18:56  -4.12  -3.46  -635.422586    3      1      
iter:   5  17:21:29  -4.32  -3.10  -635.407927    3      1      
iter:   6  17:24:01  -4.54  -3.70  -635.408507    2      1      
iter:   7  17:26:35  -4.80  -3.96  -635.407795    3      1      
iter:   8  17:29:08  -4.96  -4.13  -635.408605    3      1      
iter:   9  17:31:41  -5.21  -3.94  -635.408005    3      1      
iter:  10  17:34:15  -5.60  -4.12  -635.407473    2      1      
iter:  11  17:36:47  -6.10  -4.03  -635.408056    2      1      
iter:  12  17:39:19  -6.29  -4.36  -635.407887    2      1      
iter:  13  17:41:52  -6.33  -4.59  -635.407846    2      1      
iter:  14  17:44:23  -6.50  -4.54  -635.407881    2      1      
iter:  15  17:46:54  -6.69  -4.67  -635.407860    2      1      
iter:  16  17:49:25  -6.99  -4.62  -635.408108    2      1      
iter:  17  17:52:00  -7.30  -4.47  -635.407740    2      1      
iter:  18  17:54:34  -7.16  -4.54  -635.408013    2      1      
iter:  19  17:57:07  -7.36  -4.70  -635.407973    2      1      
iter:  20  17:59:28  -7.23  -4.78  -635.407923    2      1      
iter:  21  18:01:49  -7.51  -5.18  -635.407918    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240065, -42.668472, -0.344348) |e|*Ang

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

Kinetic:       +197.186726
Potential:     -411.346065
External:        +0.000000
XC:            -433.392258
Entropy (-ST):   -1.244007
Local:          +12.765682
--------------------------
Free energy:   -636.029922
Extrapolated:  -635.407918

Fermi level: -5.18867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05959    0.04794
  0   319     -5.00771    0.03126
  0   320     -5.00053    0.02939
  0   321     -4.96894    0.02222

  1   318     -5.30630    0.33968
  1   319     -5.28506    0.32173
  1   320     -5.26617    0.30427
  1   321     -5.20541    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00738    0.77430
  1 Mo    0.00000   -0.02591   -3.07147
  2 Mo    0.00000   -0.00348    2.34873
  3 O     2.47233    0.00094   -0.41057
  4 O    -2.47233    0.00094   -0.41057
  5 O     0.00000   -0.01718    2.31574
  6 O    -0.00000    0.00160   -3.03475
  7 Mo    0.00000   -0.18231   -0.17154
  8 Mo   -0.00000    0.05658   -0.15826
  9 O     2.62151    0.01770   -0.23550
 10 O    -2.62151    0.01770   -0.23550
 11 O     0.00000   -0.03367    2.20362
 12 O     0.00000    0.00509    0.00544
 13 Mo    0.00000   -0.14795   -0.03535
 14 Mo    0.00000   -0.00147   -0.02371
 15 O    -0.01342    0.01861    0.03836
 16 O     0.01342    0.01861    0.03836
 17 O     0.00000   -0.15936    0.59439
 18 O     0.00000   -0.02153   -0.03552
 19 Mo   -0.00000    0.03740    0.03045
 20 Mo   -0.00000    0.13924   -1.62403
 21 O    -0.08496    0.16146    0.23594
 22 O     0.08496    0.16146    0.23594
 23 O    -0.00000    0.03549   -0.06826
 24 O     0.00000   -0.00341    0.76498
 25 Mo    0.00000   -0.00098   -3.10814
 26 Mo    0.00000   -0.00187    2.35870
 27 O     2.47603   -0.00044   -0.41154
 28 O    -2.47603   -0.00044   -0.41154
 29 O    -0.00000    0.00608    2.29830
 30 O     0.00000   -0.01750   -3.01356
 31 Mo   -0.00000    0.25885   -0.09297
 32 Mo    0.00000   -0.01673    0.02265
 33 O     2.61425   -0.03262   -0.25493
 34 O    -2.61425   -0.03262   -0.25493
 35 O    -0.00000    0.03341    2.21975
 36 O     0.00000   -0.04262    0.03728
 37 Mo   -0.00000    0.19963   -0.03961
 38 Mo    0.00000    0.00529   -0.02652
 39 O    -0.00648   -0.01051    0.03096
 40 O     0.00648   -0.01051    0.03096
 41 O     0.00000   -0.12811   -0.02936
 42 O     0.00000   -0.01446    0.00072
 43 Mo    0.00000   -0.03944    0.07416
 44 Mo    0.00000   -0.10994   -1.81100
 45 O     0.01693   -0.33346   -0.09548
 46 O    -0.01693   -0.33346   -0.09548
 47 O     0.00000   -0.02046    0.01199
 48 O     0.00000   -0.00185    0.75765
 49 Mo   -0.00000    0.01791   -3.08989
 50 Mo   -0.00000    0.00429    2.34076
 51 O     2.47083    0.00018   -0.41325
 52 O    -2.47083    0.00018   -0.41325
 53 O    -0.00000    0.01830    2.31099
 54 O    -0.00000    0.00652   -3.00975
 55 Mo    0.00000   -0.02882    0.13200
 56 Mo    0.00000   -0.01356   -0.04530
 57 O     2.60141    0.02453   -0.26579
 58 O    -2.60141    0.02453   -0.26579
 59 O     0.00000   -0.07542    2.42648
 60 O     0.00000   -0.01230    0.02525
 61 Mo   -0.00000    0.04982   -0.05843
 62 Mo    0.00000    0.00165   -0.02509
 63 O     0.00210   -0.00204    0.00546
 64 O    -0.00210   -0.00204    0.00546
 65 O    -0.00000    0.02606   -0.07474
 66 O     0.00000   -0.01692    0.04393
 67 Mo    0.00000   -0.00263   -0.05165
 68 Mo   -0.00000    0.30032    0.12906
 69 O    -0.10860   -0.07050    0.20545
 70 O     0.10860   -0.07050    0.20545
 71 O     0.00000    0.00338    0.00711
 72 N    -0.00000   12.92225    6.00738
 73 N     0.00000  -13.09075   -5.29372
 74 O    -0.00000    0.40969    1.35288

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                  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    2.869096   26.912598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.076299   27.420283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.780581   24.581176    ( 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  18:07:17  -2.46   +inf  -635.406011    3      1      
iter:   2  18:09:47  -3.30  -3.25  -635.468850    3      1      
iter:   3  18:12:17  -3.78  -2.64  -635.404065    3      1      
iter:   4  18:14:48  -4.10  -3.37  -635.400649    3      1      
iter:   5  18:17:19  -4.38  -3.69  -635.399876    3      1      
iter:   6  18:19:49  -4.43  -3.84  -635.400428    3      1      
iter:   7  18:22:19  -4.75  -3.92  -635.399585    2      1      
iter:   8  18:24:51  -4.96  -4.09  -635.400321    3      1      
iter:   9  18:27:20  -5.20  -4.00  -635.399481    2      1      
iter:  10  18:29:50  -5.64  -4.20  -635.399704    3      1      
iter:  11  18:32:21  -5.92  -4.16  -635.400042    3      1      
iter:  12  18:34:53  -6.24  -4.16  -635.399724    2      1      
iter:  13  18:37:25  -6.37  -4.64  -635.399716    2      1      
iter:  14  18:39:55  -6.42  -4.70  -635.399635    2      1      
iter:  15  18:42:27  -6.67  -4.60  -635.399869    2      1      
iter:  16  18:45:00  -6.89  -4.56  -635.399774    2      1      
iter:  17  18:47:33  -7.13  -4.65  -635.399583    2      1      
iter:  18  18:50:05  -7.23  -4.48  -635.399798    2      1      
iter:  19  18:52:37  -7.28  -4.81  -635.399753    2      1      
iter:  20  18:55:12  -7.34  -4.95  -635.399771    2      1      
iter:  21  18:57:35  -7.38  -5.02  -635.399695    2      1      
iter:  22  18:59:57  -7.73  -5.19  -635.399707    2      1      

Converged after 22 iterations.

Dipole moment: (-59.240213, -42.663978, -0.351066) |e|*Ang

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

Kinetic:       +196.773085
Potential:     -410.981797
External:        +0.000000
XC:            -433.342338
Entropy (-ST):   -1.244106
Local:          +12.773396
--------------------------
Free energy:   -636.021760
Extrapolated:  -635.399707

Fermi level: -5.19504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06609    0.04799
  0   319     -5.01436    0.03134
  0   320     -5.00749    0.02954
  0   321     -4.97457    0.02207

  1   318     -5.31272    0.33972
  1   319     -5.29152    0.32182
  1   320     -5.27238    0.30411
  1   321     -5.21186    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00743    0.77451
  1 Mo    0.00000   -0.02611   -3.07155
  2 Mo    0.00000   -0.00350    2.34874
  3 O     2.47250    0.00092   -0.41055
  4 O    -2.47250    0.00092   -0.41055
  5 O     0.00000   -0.01710    2.31588
  6 O    -0.00000    0.00165   -3.03475
  7 Mo    0.00000   -0.18241   -0.17104
  8 Mo   -0.00000    0.05698   -0.15846
  9 O     2.62151    0.01761   -0.23534
 10 O    -2.62151    0.01761   -0.23534
 11 O     0.00000   -0.03380    2.20362
 12 O     0.00000    0.00593    0.00626
 13 Mo    0.00000   -0.14779   -0.03623
 14 Mo    0.00000   -0.00108   -0.02325
 15 O    -0.01348    0.01865    0.03862
 16 O     0.01348    0.01865    0.03862
 17 O     0.00000   -0.16954    0.59040
 18 O     0.00000   -0.02186   -0.03441
 19 Mo   -0.00000    0.03894    0.03137
 20 Mo   -0.00000    0.14306   -1.63118
 21 O    -0.08190    0.16197    0.23637
 22 O     0.08190    0.16197    0.23637
 23 O    -0.00000    0.03534   -0.07049
 24 O     0.00000   -0.00345    0.76523
 25 Mo    0.00000   -0.00116   -3.10847
 26 Mo    0.00000   -0.00184    2.35872
 27 O     2.47618   -0.00044   -0.41150
 28 O    -2.47618   -0.00044   -0.41150
 29 O    -0.00000    0.00608    2.29868
 30 O     0.00000   -0.01752   -3.01362
 31 Mo   -0.00000    0.25878   -0.09270
 32 Mo    0.00000   -0.01715    0.02238
 33 O     2.61454   -0.03260   -0.25484
 34 O    -2.61454   -0.03260   -0.25484
 35 O    -0.00000    0.03344    2.22011
 36 O     0.00000   -0.04298    0.03836
 37 Mo   -0.00000    0.19672   -0.03553
 38 Mo    0.00000    0.00488   -0.02631
 39 O    -0.00597   -0.01039    0.03101
 40 O     0.00597   -0.01039    0.03101
 41 O     0.00000   -0.13799   -0.00596
 42 O     0.00000   -0.01400    0.00016
 43 Mo    0.00000   -0.03972    0.07259
 44 Mo    0.00000   -0.16494   -1.60927
 45 O     0.04508   -0.34855   -0.12747
 46 O    -0.04508   -0.34855   -0.12747
 47 O     0.00000   -0.01498    0.01154
 48 O     0.00000   -0.00185    0.75769
 49 Mo   -0.00000    0.01828   -3.09001
 50 Mo   -0.00000    0.00431    2.34076
 51 O     2.47100    0.00017   -0.41322
 52 O    -2.47100    0.00017   -0.41322
 53 O    -0.00000    0.01826    2.31117
 54 O    -0.00000    0.00659   -3.00974
 55 Mo    0.00000   -0.02877    0.13254
 56 Mo    0.00000   -0.01363   -0.04622
 57 O     2.60144    0.02450   -0.26568
 58 O    -2.60144    0.02450   -0.26568
 59 O     0.00000   -0.07540    2.42641
 60 O     0.00000   -0.01487    0.02719
 61 Mo   -0.00000    0.06104   -0.06262
 62 Mo    0.00000    0.00185   -0.02512
 63 O     0.00236   -0.00260    0.00609
 64 O    -0.00236   -0.00260    0.00609
 65 O    -0.00000    0.02485   -0.07497
 66 O     0.00000   -0.01778    0.04450
 67 Mo    0.00000   -0.00914   -0.05456
 68 Mo   -0.00000    0.33107    0.13518
 69 O    -0.12211   -0.08027    0.22838
 70 O     0.12211   -0.08027    0.22838
 71 O     0.00000    0.00526    0.00896
 72 N    -0.00000   12.92124    5.94738
 73 N     0.00000  -13.08626   -5.18684
 74 O    -0.00000    0.51867    1.16453

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                   N               
                  N                
            O                      
                  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    2.867433   26.915754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.076654   27.416879    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.740819   24.576817    ( 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  19:05:30  -2.47   +inf  -635.413770    3      1      
iter:   2  19:08:02  -3.05  -2.91  -635.864409    3      1      
iter:   3  19:10:33  -3.54  -2.24  -635.391068    3      1      
iter:   4  19:13:04  -3.91  -3.20  -635.384536    3      1      
iter:   5  19:15:34  -4.27  -3.74  -635.383224    3      1      
iter:   6  19:18:04  -4.33  -3.82  -635.383664    3      1      
iter:   7  19:20:34  -4.70  -3.93  -635.383031    2      1      
iter:   8  19:23:05  -4.88  -4.03  -635.383669    3      1      
iter:   9  19:25:36  -5.05  -4.02  -635.382877    2      1      
iter:  10  19:28:08  -5.45  -4.18  -635.383297    2      1      
iter:  11  19:30:38  -5.91  -4.33  -635.383201    2      1      
iter:  12  19:33:10  -6.20  -4.45  -635.382955    2      1      
