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

User:   hao@node048.cluster
Date:   Thu May 13 14:50:02 2021
Arch:   x86_64
Pid:    14474
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 148.72 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

                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.395837   24.742958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717434   25.840212    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.091024   26.971494    ( 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  14:53:17  +0.95   +inf  -765.227243    2      1      
iter:   2  14:55:34  +0.15  -0.94  -732.900753    3      1      
iter:   3  14:57:51  +0.28  -0.97  -1041.740641    37     1      
iter:   4  15:00:08  -0.10  -0.80  -678.595833    36     1      
iter:   5  15:02:25  +0.28  -1.13  -660.201894    35     1      
iter:   6  15:04:41  -0.39  -1.23  -640.466282    35     1      
iter:   7  15:06:58  -0.79  -1.36  -636.533801    3      1      
iter:   8  15:09:17  -0.40  -1.39  -640.360697    34     1      
iter:   9  15:11:35  -1.18  -1.37  -639.344452    37     1      
iter:  10  15:13:53  -0.76  -1.40  -633.729005    3      1      
iter:  11  15:16:10  -1.03  -1.50  -633.322521    3      1      
iter:  12  15:18:29  -1.19  -1.53  -634.188925    3      1      
iter:  13  15:20:47  -1.41  -1.67  -636.734929    3      1      
iter:  14  15:23:05  -1.49  -1.59  -632.864030    3      1      
iter:  15  15:25:23  -1.66  -1.84  -632.750092    4      1      
iter:  16  15:27:41  -1.66  -1.98  -633.202251    4      1      
iter:  17  15:29:58  -2.08  -1.99  -633.200593    4      1      
iter:  18  15:32:16  -2.05  -2.01  -632.552188    4      1      
iter:  19  15:34:36  -2.19  -2.40  -632.573185    3      1      
iter:  20  15:36:56  -2.35  -2.43  -632.558329    3      1      
iter:  21  15:39:15  -2.61  -2.47  -632.525424    3      1      
iter:  22  15:41:34  -2.98  -2.59  -632.793287    3      1      
iter:  23  15:43:53  -2.94  -2.25  -632.501140    3      1      
iter:  24  15:46:12  -3.23  -2.71  -632.498441    3      1      
iter:  25  15:48:32  -3.31  -2.78  -632.497843    3      1      
iter:  26  15:50:51  -3.33  -2.86  -632.498351    3      1      
iter:  27  15:53:10  -3.53  -3.04  -632.496764    3      1      
iter:  28  15:55:27  -3.93  -3.14  -632.499844    3      1      
iter:  29  15:57:44  -3.97  -3.15  -632.498538    3      1      
iter:  30  16:00:01  -4.13  -3.41  -632.498630    2      1      
iter:  31  16:02:19  -4.15  -3.47  -632.501226    3      1      
iter:  32  16:04:36  -4.39  -3.48  -632.499711    2      1      
iter:  33  16:06:55  -4.60  -3.64  -632.501634    2      1      
iter:  34  16:09:14  -4.67  -3.59  -632.500217    3      1      
iter:  35  16:11:33  -4.94  -3.69  -632.499938    2      1      
iter:  36  16:13:50  -5.03  -3.81  -632.500715    2      1      
iter:  37  16:16:11  -5.16  -4.02  -632.500573    2      1      
iter:  38  16:18:33  -5.29  -4.14  -632.500683    2      1      
iter:  39  16:20:53  -5.43  -4.17  -632.500685    2      1      
iter:  40  16:23:11  -5.65  -4.44  -632.500388    2      1      
iter:  41  16:25:29  -5.82  -4.32  -632.500619    2      1      
iter:  42  16:27:49  -5.94  -4.54  -632.500796    2      1      
iter:  43  16:30:06  -6.12  -4.48  -632.500615    2      1      
iter:  44  16:32:23  -6.24  -4.72  -632.500546    2      1      
iter:  45  16:34:39  -6.42  -4.78  -632.500648    2      1      
iter:  46  16:36:57  -6.58  -4.82  -632.500621    2      1      
iter:  47  16:39:15  -6.77  -5.00  -632.500605    2      1      
iter:  48  16:41:32  -6.96  -5.09  -632.500568    2      1      
iter:  49  16:43:50  -7.04  -5.05  -632.500612    2      1      
iter:  50  16:46:07  -7.28  -5.16  -632.500558    2      1      
iter:  51  16:48:17  -7.42  -4.98  -632.500607    2      1      

Converged after 51 iterations.

Dipole moment: (-59.243856, -42.948906, 0.286776) |e|*Ang

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

Kinetic:       +212.141697
Potential:     -418.090291
External:        +0.000000
XC:            -438.762622
Entropy (-ST):   -1.445849
Local:          +12.933533
--------------------------
Free energy:   -633.223532
Extrapolated:  -632.500607

Fermi level: -4.58222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48748    0.06209
  0   319     -4.47167    0.05527
  0   320     -4.45403    0.04827
  0   321     -4.39664    0.03004

  1   318     -4.70921    0.34699
  1   319     -4.68493    0.32727
  1   320     -4.67272    0.31643
  1   321     -4.60198    0.24411



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75542
  1 Mo    0.00000   -0.01051   -3.03816
  2 Mo    0.00000   -0.00239    2.35165
  3 O     2.47602    0.00082   -0.42492
  4 O    -2.47602    0.00082   -0.42492
  5 O     0.00000   -0.01873    2.32950
  6 O    -0.00000    0.00116   -3.01672
  7 Mo    0.00000   -0.17477   -0.17017
  8 Mo   -0.00000    0.07630   -0.22659
  9 O     2.61461    0.01992   -0.23752
 10 O    -2.61461    0.01992   -0.23752
 11 O     0.00000   -0.03847    2.20417
 12 O    -0.00000    0.10498    0.10890
 13 Mo    0.00000   -0.04184    0.03182
 14 Mo   -0.00000    0.04703   -0.03544
 15 O     0.00146    0.00031   -0.00147
 16 O    -0.00146    0.00031   -0.00147
 17 O     0.00000    0.00193    0.00573
 18 O    -0.00000    0.01722    0.04024
 19 Mo    0.00000   -0.03017    0.06074
 20 Mo   -0.00000    0.09379    0.04317
 21 O    -0.04952    0.03903   -0.01909
 22 O     0.04952    0.03903   -0.01909
 23 O     0.00000   -0.17001    0.25888
 24 O     0.00000   -0.00166    0.75579
 25 Mo    0.00000   -0.02156   -3.07739
 26 Mo    0.00000   -0.00229    2.36119
 27 O     2.48164   -0.00041   -0.42579
 28 O    -2.48164   -0.00041   -0.42579
 29 O    -0.00000    0.01147    2.33881
 30 O     0.00000   -0.01519   -2.99992
 31 Mo   -0.00000    0.25630   -0.08168
 32 Mo    0.00000   -0.01060   -0.04588
 33 O     2.61282   -0.02727   -0.25772
 34 O    -2.61282   -0.02727   -0.25772
 35 O    -0.00000    0.03021    2.20166
 36 O     0.00000   -0.00699    0.20303
 37 Mo    0.00000   -0.37279    0.01597
 38 Mo    0.00000   -0.00239    0.01793
 39 O     0.01811   -0.00891    0.01980
 40 O    -0.01811   -0.00891    0.01980
 41 O     0.00000   -0.01971    0.31302
 42 O     0.00000    0.00033   -0.04979
 43 Mo   -0.00000    0.07983   -0.52792
 44 Mo    0.00000   -0.11422   -3.52216
 45 O     0.07416    0.25468    0.66013
 46 O    -0.07416    0.25468    0.66013
 47 O     0.00000   -0.11983    0.26439
 48 O     0.00000   -0.00477    0.74968
 49 Mo   -0.00000    0.02377   -3.06776
 50 Mo   -0.00000    0.00491    2.34397
 51 O     2.47561   -0.00050   -0.42723
 52 O    -2.47561   -0.00050   -0.42723
 53 O    -0.00000    0.01732    2.32461
 54 O    -0.00000    0.00660   -2.99276
 55 Mo    0.00000   -0.03710    0.12921
 56 Mo    0.00000   -0.04865   -0.08566
 57 O     2.60730    0.02252   -0.26995
 58 O    -2.60730    0.02252   -0.26995
 59 O     0.00000   -0.06729    2.43275
 60 O     0.00000   -0.09588    0.09796
 61 Mo   -0.00000    0.39544    0.10367
 62 Mo    0.00000   -0.03187   -0.00783
 63 O     0.00580    0.00911    0.02742
 64 O    -0.00580    0.00911    0.02742
 65 O    -0.00000    0.00143   -0.21611
 66 O    -0.00000    0.01217    0.01532
 67 Mo    0.00000   -0.09028   -0.67265
 68 Mo   -0.00000    0.06212    0.26670
 69 O     0.04287   -0.24304    0.80040
 70 O    -0.04287   -0.24304    0.80040
 71 O    -0.00000    0.30189    0.22089
 72 N     0.00000   -0.08110   -0.02866
 73 N    -0.00000    0.01295    0.17727
 74 O     0.00000   -0.11810   -0.08680

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.394757   24.742582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.718165   25.842582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.090441   26.969790    ( 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  16:53:40  -4.09   +inf  -632.503270    3      1      
iter:   2  16:55:57  -4.11  -3.34  -632.617486    3      1      
iter:   3  16:58:16  -4.33  -2.57  -632.500790    3      1      
iter:   4  17:00:35  -4.45  -3.55  -632.507532    3      1      
iter:   5  17:02:52  -4.80  -3.30  -632.499947    3      1      
iter:   6  17:05:09  -5.44  -4.16  -632.499965    3      1      
iter:   7  17:07:25  -5.64  -4.16  -632.501003    2      1      
iter:   8  17:09:42  -5.64  -3.84  -632.500387    2      1      
iter:   9  17:12:00  -5.72  -4.23  -632.499791    2      1      
iter:  10  17:14:19  -5.95  -4.03  -632.500180    2      1      
iter:  11  17:16:39  -6.41  -4.63  -632.500056    2      1      
iter:  12  17:18:58  -6.85  -4.79  -632.500033    2      1      
iter:  13  17:21:17  -6.95  -4.68  -632.500024    2      1      
iter:  14  17:23:36  -7.31  -4.98  -632.500113    2      1      
iter:  15  17:25:55  -7.41  -4.91  -632.499968    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243793, -42.950335, 0.296522) |e|*Ang

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

Kinetic:       +212.112343
Potential:     -418.061136
External:        +0.000000
XC:            -438.771582
Entropy (-ST):   -1.446214
Local:          +12.943514
--------------------------
Free energy:   -633.223075
Extrapolated:  -632.499968

Fermi level: -4.57226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47729    0.06199
  0   319     -4.46190    0.05535
  0   320     -4.44457    0.04846
  0   321     -4.38681    0.03008

  1   318     -4.69890    0.34672
  1   319     -4.67515    0.32742
  1   320     -4.66276    0.31644
  1   321     -4.59250    0.24463



Forces in eV/Ang:
  0 O    -0.00000    0.00750    0.75418
  1 Mo    0.00000   -0.01051   -3.03684
  2 Mo    0.00000   -0.00240    2.35302
  3 O     2.47709    0.00083   -0.42475
  4 O    -2.47709    0.00083   -0.42475
  5 O     0.00000   -0.01875    2.33012
  6 O    -0.00000    0.00115   -3.01562
  7 Mo    0.00000   -0.17472   -0.16928
  8 Mo   -0.00000    0.07628   -0.22604
  9 O     2.61480    0.01994   -0.23708
 10 O    -2.61480    0.01994   -0.23708
 11 O     0.00000   -0.03850    2.20425
 12 O    -0.00000    0.10492    0.10896
 13 Mo    0.00000   -0.04209    0.03252
 14 Mo   -0.00000    0.04702   -0.03501
 15 O     0.00129    0.00030   -0.00111
 16 O    -0.00129    0.00030   -0.00111
 17 O     0.00000    0.00202    0.00711
 18 O    -0.00000    0.01736    0.04031
 19 Mo    0.00000   -0.03015    0.06108
 20 Mo   -0.00000    0.09402    0.04278
 21 O    -0.05001    0.03866   -0.01966
 22 O     0.05001    0.03866   -0.01966
 23 O     0.00000   -0.16983    0.25958
 24 O     0.00000   -0.00166    0.75452
 25 Mo    0.00000   -0.02152   -3.07605
 26 Mo    0.00000   -0.00228    2.36258
 27 O     2.48272   -0.00042   -0.42560
 28 O    -2.48272   -0.00042   -0.42560
 29 O    -0.00000    0.01146    2.33940
 30 O     0.00000   -0.01524   -2.99878
 31 Mo   -0.00000    0.25625   -0.08083
 32 Mo    0.00000   -0.01062   -0.04535
 33 O     2.61303   -0.02729   -0.25729
 34 O    -2.61303   -0.02729   -0.25729
 35 O    -0.00000    0.03021    2.20168
 36 O     0.00000   -0.00702    0.20282
 37 Mo    0.00000   -0.37223    0.01726
 38 Mo    0.00000   -0.00253    0.01886
 39 O     0.01804   -0.00904    0.02001
 40 O    -0.01804   -0.00904    0.02001
 41 O     0.00000   -0.01932    0.31649
 42 O     0.00000    0.00041   -0.04985
 43 Mo   -0.00000    0.07974   -0.52828
 44 Mo    0.00000   -0.11708   -3.51066
 45 O     0.07206    0.25605    0.65873
 46 O    -0.07206    0.25605    0.65873
 47 O     0.00000   -0.11975    0.26569
 48 O     0.00000   -0.00476    0.74842
 49 Mo   -0.00000    0.02373   -3.06643
 50 Mo   -0.00000    0.00489    2.34536
 51 O     2.47668   -0.00051   -0.42705
 52 O    -2.47668   -0.00051   -0.42705
 53 O    -0.00000    0.01734    2.32517
 54 O    -0.00000    0.00665   -2.99163
 55 Mo    0.00000   -0.03709    0.13000
 56 Mo    0.00000   -0.04863   -0.08519
 57 O     2.60747    0.02253   -0.26952
 58 O    -2.60747    0.02253   -0.26952
 59 O     0.00000   -0.06726    2.43287
 60 O     0.00000   -0.09578    0.09798
 61 Mo   -0.00000    0.39553    0.10485
 62 Mo    0.00000   -0.03169   -0.00692
 63 O     0.00576    0.00923    0.02760
 64 O    -0.00576    0.00923    0.02760
 65 O     0.00000    0.00094   -0.21525
 66 O    -0.00000    0.01200    0.01527
 67 Mo    0.00000   -0.08982   -0.67515
 68 Mo   -0.00000    0.06320    0.26595
 69 O     0.04165   -0.24424    0.79978
 70 O    -0.04165   -0.24424    0.79978
 71 O    -0.00000    0.30159    0.22193
 72 N    -0.00000    0.02749    0.30181
 73 N     0.00000   -0.17860   -0.43664
 74 O     0.00000   -0.01539    0.22632

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.394780   24.743973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717592   25.840760    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.090664   26.970491    ( 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  17:57:50  -4.10   +inf  -632.571045    3      1      
iter:   2  18:00:12  -2.80  -2.69  -635.083162    3      1      
iter:   3  18:02:32  -3.11  -1.89  -632.525262    4      1      
iter:   4  18:04:50  -3.90  -2.99  -632.503322    3      1      
iter:   5  18:07:09  -4.42  -3.55  -632.502996    3      1      
iter:   6  18:09:28  -4.45  -3.53  -632.501798    3      1      
iter:   7  18:11:49  -4.89  -3.73  -632.502155    2      1      
iter:   8  18:14:06  -5.10  -3.82  -632.500822    2      1      
iter:   9  18:16:23  -5.44  -4.36  -632.501222    2      1      
iter:  10  18:18:40  -5.66  -4.15  -632.500997    2      1      
iter:  11  18:20:57  -6.03  -4.10  -632.500795    2      1      
iter:  12  18:23:15  -5.97  -4.10  -632.500510    2      1      
iter:  13  18:25:33  -6.09  -4.14  -632.500915    2      1      
iter:  14  18:27:52  -6.44  -4.44  -632.500629    2      1      
iter:  15  18:30:11  -6.65  -4.59  -632.500722    2      1      
iter:  16  18:32:29  -6.81  -4.89  -632.500706    2      1      
iter:  17  18:34:48  -7.15  -4.85  -632.500857    2      1      
iter:  18  18:37:07  -7.25  -4.79  -632.500706    2      1      
iter:  19  18:39:26  -7.58  -4.93  -632.500766    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243822, -42.951185, 0.291178) |e|*Ang

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

Kinetic:       +212.264021
Potential:     -418.180848
External:        +0.000000
XC:            -438.799139
Entropy (-ST):   -1.445884
Local:          +12.938141
--------------------------
Free energy:   -633.223708
Extrapolated:  -632.500766

Fermi level: -4.57796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48319    0.06208
  0   319     -4.46743    0.05528
  0   320     -4.44982    0.04829
  0   321     -4.39241    0.03005

  1   318     -4.70492    0.34696
  1   319     -4.68068    0.32728
  1   320     -4.66846    0.31644
  1   321     -4.59779    0.24418



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75493
  1 Mo    0.00000   -0.01051   -3.03798
  2 Mo    0.00000   -0.00239    2.35169
  3 O     2.47596    0.00083   -0.42514
  4 O    -2.47596    0.00083   -0.42514
  5 O     0.00000   -0.01872    2.32977
  6 O    -0.00000    0.00117   -3.01673
  7 Mo    0.00000   -0.17475   -0.17013
  8 Mo   -0.00000    0.07631   -0.22652
  9 O     2.61461    0.01994   -0.23752
 10 O    -2.61461    0.01994   -0.23752
 11 O     0.00000   -0.03847    2.20431
 12 O    -0.00000    0.10504    0.10902
 13 Mo    0.00000   -0.04194    0.03194
 14 Mo   -0.00000    0.04699   -0.03542
 15 O     0.00144    0.00038   -0.00126
 16 O    -0.00144    0.00038   -0.00126
 17 O     0.00000    0.00224    0.00760
 18 O    -0.00000    0.01729    0.04021
 19 Mo    0.00000   -0.03069    0.06124
 20 Mo   -0.00000    0.09285    0.04360
 21 O    -0.04990    0.03978   -0.01722
 22 O     0.04990    0.03978   -0.01722
 23 O     0.00000   -0.17002    0.26087
 24 O     0.00000   -0.00166    0.75527
 25 Mo    0.00000   -0.02154   -3.07723
 26 Mo    0.00000   -0.00229    2.36124
 27 O     2.48158   -0.00042   -0.42600
 28 O    -2.48158   -0.00042   -0.42600
 29 O    -0.00000    0.01144    2.33906
 30 O     0.00000   -0.01518   -2.99992
 31 Mo   -0.00000    0.25628   -0.08165
 32 Mo    0.00000   -0.01060   -0.04582
 33 O     2.61283   -0.02728   -0.25770
 34 O    -2.61283   -0.02728   -0.25770
 35 O    -0.00000    0.03023    2.20171
 36 O     0.00000   -0.00696    0.20310
 37 Mo    0.00000   -0.37258    0.01604
 38 Mo    0.00000   -0.00244    0.01807
 39 O     0.01824   -0.00904    0.02000
 40 O    -0.01824   -0.00904    0.02000
 41 O     0.00000   -0.01976    0.31276
 42 O     0.00000    0.00045   -0.04938
 43 Mo   -0.00000    0.08061   -0.52759
 44 Mo    0.00000   -0.11248   -3.51885
 45 O     0.07297    0.25406    0.66250
 46 O    -0.07297    0.25406    0.66250
 47 O     0.00000   -0.12004    0.26585
 48 O     0.00000   -0.00477    0.74917
 49 Mo   -0.00000    0.02376   -3.06760
 50 Mo   -0.00000    0.00490    2.34402
 51 O     2.47555   -0.00051   -0.42744
 52 O    -2.47555   -0.00051   -0.42744
 53 O    -0.00000    0.01733    2.32489
 54 O    -0.00000    0.00656   -2.99278
 55 Mo    0.00000   -0.03711    0.12924
 56 Mo    0.00000   -0.04866   -0.08554
 57 O     2.60728    0.02251   -0.26994
 58 O    -2.60728    0.02251   -0.26994
 59 O     0.00000   -0.06730    2.43275
 60 O     0.00000   -0.09594    0.09815
 61 Mo   -0.00000    0.39566    0.10419
 62 Mo    0.00000   -0.03176   -0.00760
 63 O     0.00614    0.00914    0.02757
 64 O    -0.00614    0.00914    0.02757
 65 O    -0.00000    0.00120   -0.21657
 66 O    -0.00000    0.01211    0.01552
 67 Mo    0.00000   -0.09022   -0.67311
 68 Mo   -0.00000    0.06192    0.26761
 69 O     0.04268   -0.24341    0.80100
 70 O    -0.04268   -0.24341    0.80100
 71 O    -0.00000    0.30200    0.22237
 72 N     0.00000   -0.07742   -0.05926
 73 N     0.00000   -0.02197    0.07827
 74 O     0.00000   -0.08217    0.02115

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.393786   24.743343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717808   25.841437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.090761   26.970382    ( 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  18:49:58  -4.89   +inf  -632.503907    3      1      
iter:   2  18:52:15  -4.27  -3.43  -632.573796    3      1      
iter:   3  18:54:34  -4.58  -2.62  -632.502913    3      1      
iter:   4  18:56:53  -5.19  -3.66  -632.500278    3      1      
iter:   5  18:59:09  -5.25  -3.94  -632.500711    2      1      
iter:   6  19:01:26  -5.53  -4.17  -632.501039    2      1      
iter:   7  19:03:43  -6.00  -4.41  -632.500557    2      1      
iter:   8  19:06:00  -6.42  -4.22  -632.500658    2      1      
iter:   9  19:08:17  -6.76  -4.55  -632.500708    2      1      
iter:  10  19:10:35  -6.51  -4.44  -632.500718    2      1      
iter:  11  19:12:54  -6.96  -4.71  -632.500765    2      1      
iter:  12  19:15:13  -6.89  -4.86  -632.500725    2      1      
iter:  13  19:17:30  -7.22  -5.27  -632.500734    2      1      
iter:  14  19:19:48  -7.34  -5.28  -632.500777    2      1      
iter:  15  19:22:06  -7.83  -4.96  -632.500604    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243817, -42.950895, 0.292206) |e|*Ang

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

Kinetic:       +212.150221
Potential:     -418.094683
External:        +0.000000
XC:            -438.773307
Entropy (-ST):   -1.446167
Local:          +12.940248
--------------------------
Free energy:   -633.223688
Extrapolated:  -632.500604

Fermi level: -4.57636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48137    0.06198
  0   319     -4.46602    0.05536
  0   320     -4.44878    0.04850
  0   321     -4.39094    0.03008

  1   318     -4.70298    0.34671
  1   319     -4.67926    0.32743
  1   320     -4.66687    0.31644
  1   321     -4.59669    0.24473



Forces in eV/Ang:
  0 O    -0.00000    0.00750    0.75428
  1 Mo    0.00000   -0.01051   -3.03701
  2 Mo    0.00000   -0.00240    2.35310
  3 O     2.47733    0.00083   -0.42469
  4 O    -2.47733    0.00083   -0.42469
  5 O     0.00000   -0.01874    2.33058
  6 O    -0.00000    0.00117   -3.01559
  7 Mo    0.00000   -0.17473   -0.16914
  8 Mo   -0.00000    0.07631   -0.22579
  9 O     2.61473    0.01994   -0.23705
 10 O    -2.61473    0.01994   -0.23705
 11 O     0.00000   -0.03849    2.20430
 12 O    -0.00000    0.10500    0.10906
 13 Mo    0.00000   -0.04199    0.03262
 14 Mo   -0.00000    0.04704   -0.03507
 15 O     0.00132    0.00030   -0.00103
 16 O    -0.00132    0.00030   -0.00103
 17 O     0.00000    0.00268    0.00715
 18 O    -0.00000    0.01736    0.04034
 19 Mo    0.00000   -0.03037    0.06158
 20 Mo   -0.00000    0.09270    0.04291
 21 O    -0.04997    0.03896   -0.01916
 22 O     0.04997    0.03896   -0.01916
 23 O     0.00000   -0.16996    0.26002
 24 O     0.00000   -0.00166    0.75464
 25 Mo    0.00000   -0.02153   -3.07625
 26 Mo    0.00000   -0.00228    2.36265
 27 O     2.48296   -0.00042   -0.42555
 28 O    -2.48296   -0.00042   -0.42555
 29 O    -0.00000    0.01145    2.33983
 30 O     0.00000   -0.01524   -2.99874
 31 Mo   -0.00000    0.25627   -0.08064
 32 Mo    0.00000   -0.01062   -0.04505
 33 O     2.61296   -0.02730   -0.25724
 34 O    -2.61296   -0.02730   -0.25724
 35 O    -0.00000    0.03022    2.20171
 36 O     0.00000   -0.00699    0.20296
 37 Mo    0.00000   -0.37228    0.01721
 38 Mo    0.00000   -0.00249    0.01873
 39 O     0.01806   -0.00902    0.02009
 40 O    -0.01806   -0.00902    0.02009
 41 O     0.00000   -0.01974    0.31787
 42 O     0.00000    0.00039   -0.04976
 43 Mo   -0.00000    0.08019   -0.52759
 44 Mo    0.00000   -0.11616   -3.50838
 45 O     0.07150    0.25579    0.65954
 46 O    -0.07150    0.25579    0.65954
 47 O     0.00000   -0.11959    0.26527
 48 O     0.00000   -0.00476    0.74853
 49 Mo   -0.00000    0.02374   -3.06662
 50 Mo   -0.00000    0.00489    2.34542
 51 O     2.47693   -0.00051   -0.42700
 52 O    -2.47693   -0.00051   -0.42700
 53 O    -0.00000    0.01733    2.32567
 54 O    -0.00000    0.00662   -2.99159
 55 Mo    0.00000   -0.03711    0.13019
 56 Mo    0.00000   -0.04864   -0.08494
 57 O     2.60741    0.02254   -0.26947
 58 O    -2.60741    0.02254   -0.26947
 59 O     0.00000   -0.06729    2.43282
 60 O     0.00000   -0.09594    0.09822
 61 Mo   -0.00000    0.39562    0.10492
 62 Mo    0.00000   -0.03176   -0.00716
 63 O     0.00585    0.00924    0.02763
 64 O    -0.00585    0.00924    0.02763
 65 O     0.00000    0.00078   -0.21532
 66 O    -0.00000    0.01206    0.01537
 67 Mo    0.00000   -0.09015   -0.67338
 68 Mo   -0.00000    0.06245    0.26568
 69 O     0.04109   -0.24458    0.79943
 70 O    -0.04109   -0.24458    0.79943
 71 O    -0.00000    0.30156    0.22181
 72 N     0.00000   -0.01442    0.12476
 73 N     0.00000   -0.09344   -0.14801
 74 O     0.00000   -0.06024    0.08663

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.393373   24.744082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717525   25.840581    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.090924   26.970640    ( 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  19:48:28  -4.18   +inf  -632.622026    3      1      
iter:   2  19:50:45  -2.55  -2.57  -637.103746    3      1      
iter:   3  19:53:03  -2.85  -1.77  -632.568405    4      1      
iter:   4  19:55:20  -3.58  -2.72  -632.507060    3      1      
iter:   5  19:57:37  -4.20  -3.38  -632.505459    3      1      
iter:   6  19:59:53  -4.31  -3.37  -632.501842    3      1      
iter:   7  20:02:11  -4.66  -4.03  -632.501484    2      1      
iter:   8  20:04:28  -4.87  -4.14  -632.500840    2      1      
iter:   9  20:06:48  -5.22  -4.46  -632.501442    2      1      
iter:  10  20:09:08  -5.56  -4.13  -632.500843    2      1      
iter:  11  20:11:33  -5.85  -4.53  -632.500824    2      1      
iter:  12  20:14:01  -6.06  -4.62  -632.500914    2      1      
iter:  13  20:16:19  -6.33  -4.78  -632.500707    2      1      
iter:  14  20:18:37  -6.59  -4.55  -632.500731    2      1      
iter:  15  20:20:55  -6.86  -4.81  -632.500857    2      1      
iter:  16  20:23:15  -7.02  -4.92  -632.500829    2      1      
iter:  17  20:25:26  -7.22  -5.07  -632.500796    2      1      
iter:  18  20:27:32  -7.41  -5.11  -632.500841    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243818, -42.951679, 0.290674) |e|*Ang

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

Kinetic:       +212.212577
Potential:     -418.142679
External:        +0.000000
XC:            -438.786312
Entropy (-ST):   -1.445843
Local:          +12.938495
--------------------------
Free energy:   -633.223763
Extrapolated:  -632.500841

Fermi level: -4.57856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48381    0.06209
  0   319     -4.46799    0.05526
  0   320     -4.45033    0.04826
  0   321     -4.39298    0.03005

  1   318     -4.70558    0.34701
  1   319     -4.68124    0.32725
  1   320     -4.66906    0.31644
  1   321     -4.59834    0.24413



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75488
  1 Mo    0.00000   -0.01051   -3.03836
  2 Mo    0.00000   -0.00239    2.35140
  3 O     2.47572    0.00083   -0.42521
  4 O    -2.47572    0.00083   -0.42521
  5 O     0.00000   -0.01871    2.32967
  6 O    -0.00000    0.00117   -3.01680
  7 Mo    0.00000   -0.17475   -0.17021
  8 Mo   -0.00000    0.07629   -0.22653
  9 O     2.61454    0.01994   -0.23765
 10 O    -2.61454    0.01994   -0.23765
 11 O     0.00000   -0.03848    2.20419
 12 O    -0.00000    0.10502    0.10881
 13 Mo    0.00000   -0.04202    0.03195
 14 Mo   -0.00000    0.04703   -0.03547
 15 O     0.00142    0.00040   -0.00137
 16 O    -0.00142    0.00040   -0.00137
 17 O     0.00000    0.00309    0.00726
 18 O    -0.00000    0.01738    0.04036
 19 Mo    0.00000   -0.03046    0.06111
 20 Mo   -0.00000    0.09076    0.04319
 21 O    -0.04977    0.03966   -0.01786
 22 O     0.04977    0.03966   -0.01786
 23 O     0.00000   -0.17002    0.26069
 24 O     0.00000   -0.00166    0.75523
 25 Mo    0.00000   -0.02155   -3.07762
 26 Mo    0.00000   -0.00230    2.36093
 27 O     2.48134   -0.00041   -0.42607
 28 O    -2.48134   -0.00041   -0.42607
 29 O    -0.00000    0.01144    2.33896
 30 O     0.00000   -0.01519   -3.00000
 31 Mo   -0.00000    0.25629   -0.08167
 32 Mo    0.00000   -0.01061   -0.04584
 33 O     2.61274   -0.02727   -0.25782
 34 O    -2.61274   -0.02727   -0.25782
 35 O    -0.00000    0.03023    2.20169
 36 O     0.00000   -0.00695    0.20288
 37 Mo    0.00000   -0.37261    0.01592
 38 Mo    0.00000   -0.00238    0.01795
 39 O     0.01822   -0.00903    0.01998
 40 O    -0.01822   -0.00903    0.01998
 41 O     0.00000   -0.01982    0.31216
 42 O     0.00000    0.00059   -0.04925
 43 Mo   -0.00000    0.08085   -0.52766
 44 Mo    0.00000   -0.11272   -3.52153
 45 O     0.07295    0.25405    0.66260
 46 O    -0.07295    0.25405    0.66260
 47 O     0.00000   -0.12021    0.26566
 48 O     0.00000   -0.00478    0.74912
 49 Mo   -0.00000    0.02376   -3.06798
 50 Mo   -0.00000    0.00491    2.34373
 51 O     2.47531   -0.00051   -0.42752
 52 O    -2.47531   -0.00051   -0.42752
 53 O    -0.00000    0.01731    2.32480
 54 O    -0.00000    0.00655   -2.99286
 55 Mo    0.00000   -0.03713    0.12923
 56 Mo    0.00000   -0.04863   -0.08558
 57 O     2.60720    0.02251   -0.27006
 58 O    -2.60720    0.02251   -0.27006
 59 O     0.00000   -0.06729    2.43269
 60 O     0.00000   -0.09587    0.09799
 61 Mo   -0.00000    0.39599    0.10413
 62 Mo    0.00000   -0.03187   -0.00778
 63 O     0.00608    0.00911    0.02752
 64 O    -0.00608    0.00911    0.02752
 65 O     0.00000    0.00088   -0.21658
 66 O    -0.00000    0.01202    0.01544
 67 Mo    0.00000   -0.09060   -0.67320
 68 Mo   -0.00000    0.06178    0.26688
 69 O     0.04264   -0.24348    0.80104
 70 O    -0.04264   -0.24348    0.80104
 71 O    -0.00000    0.30203    0.22235
 72 N     0.00000   -0.05652   -0.03972
 73 N     0.00000   -0.02091    0.09137
 74 O     0.00000   -0.08849   -0.00359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.392081   24.743647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717817   25.841779    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.090904   26.970004    ( 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  20:44:45  -4.60   +inf  -632.501148    2      1      
iter:   2  20:47:02  -4.23  -3.39  -632.610805    3      1      
iter:   3  20:49:20  -4.51  -2.59  -632.501791    3      1      
iter:   4  20:51:39  -4.72  -3.87  -632.499524    3      1      
iter:   5  20:53:57  -5.12  -3.52  -632.500319    2      1      
iter:   6  20:56:14  -5.73  -4.25  -632.500963    2      1      
iter:   7  20:58:31  -5.87  -4.23  -632.500395    2      1      
iter:   8  21:00:48  -6.20  -4.08  -632.500462    2      1      
iter:   9  21:03:04  -6.14  -4.24  -632.500846    2      1      
iter:  10  21:05:21  -6.46  -4.59  -632.500627    2      1      
iter:  11  21:07:40  -6.74  -4.90  -632.500660    2      1      
iter:  12  21:09:50  -6.93  -5.01  -632.500648    2      1      
iter:  13  21:11:56  -7.49  -4.88  -632.500634    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243794, -42.952321, 0.295027) |e|*Ang

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

Kinetic:       +212.142763
Potential:     -418.088992
External:        +0.000000
XC:            -438.772784
Entropy (-ST):   -1.445965
Local:          +12.941362
--------------------------
Free energy:   -633.223616
Extrapolated:  -632.500634

Fermi level: -4.57417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47940    0.06208
  0   319     -4.46367    0.05529
  0   320     -4.44601    0.04828
  0   321     -4.38866    0.03006

  1   318     -4.70112    0.34696
  1   319     -4.67694    0.32732
  1   320     -4.66470    0.31646
  1   321     -4.59400    0.24418



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75485
  1 Mo    0.00000   -0.01052   -3.03799
  2 Mo    0.00000   -0.00240    2.35162
  3 O     2.47602    0.00083   -0.42525
  4 O    -2.47602    0.00083   -0.42525
  5 O     0.00000   -0.01873    2.32928
  6 O    -0.00000    0.00116   -3.01682
  7 Mo    0.00000   -0.17475   -0.17011
  8 Mo   -0.00000    0.07633   -0.22690
  9 O     2.61468    0.01994   -0.23764
 10 O    -2.61468    0.01994   -0.23764
 11 O     0.00000   -0.03848    2.20435
 12 O    -0.00000    0.10497    0.10874
 13 Mo    0.00000   -0.04217    0.03235
 14 Mo   -0.00000    0.04710   -0.03572
 15 O     0.00157    0.00034   -0.00133
 16 O    -0.00157    0.00034   -0.00133
 17 O     0.00000    0.00344    0.00821
 18 O    -0.00000    0.01739    0.04058
 19 Mo    0.00000   -0.03022    0.06096
 20 Mo   -0.00000    0.08944    0.04142
 21 O    -0.05017    0.03905   -0.02004
 22 O     0.05017    0.03905   -0.02004
 23 O     0.00000   -0.17002    0.26052
 24 O     0.00000   -0.00166    0.75520
 25 Mo    0.00000   -0.02153   -3.07723
 26 Mo    0.00000   -0.00229    2.36116
 27 O     2.48164   -0.00042   -0.42611
 28 O    -2.48164   -0.00042   -0.42611
 29 O    -0.00000    0.01145    2.33859
 30 O     0.00000   -0.01519   -3.00001
 31 Mo   -0.00000    0.25629   -0.08165
 32 Mo    0.00000   -0.01063   -0.04607
 33 O     2.61291   -0.02729   -0.25787
 34 O    -2.61291   -0.02729   -0.25787
 35 O    -0.00000    0.03021    2.20182
 36 O     0.00000   -0.00700    0.20269
 37 Mo    0.00000   -0.37236    0.01642
 38 Mo    0.00000   -0.00242    0.01784
 39 O     0.01826   -0.00895    0.02003
 40 O    -0.01826   -0.00895    0.02003
 41 O     0.00000   -0.01983    0.31375
 42 O     0.00000    0.00040   -0.04931
 43 Mo   -0.00000    0.08033   -0.52853
 44 Mo    0.00000   -0.11536   -3.51819
 45 O     0.07187    0.25467    0.66032
 46 O    -0.07187    0.25467    0.66032
 47 O     0.00000   -0.12015    0.26526
 48 O     0.00000   -0.00478    0.74909
 49 Mo   -0.00000    0.02375   -3.06760
 50 Mo   -0.00000    0.00491    2.34395
 51 O     2.47561   -0.00051   -0.42756
 52 O    -2.47561   -0.00051   -0.42756
 53 O    -0.00000    0.01732    2.32437
 54 O    -0.00000    0.00659   -2.99284
 55 Mo    0.00000   -0.03709    0.12927
 56 Mo    0.00000   -0.04867   -0.08604
 57 O     2.60736    0.02252   -0.27007
 58 O    -2.60736    0.02252   -0.27007
 59 O     0.00000   -0.06730    2.43297
 60 O     0.00000   -0.09574    0.09803
 61 Mo   -0.00000    0.39612    0.10421
 62 Mo    0.00000   -0.03192   -0.00787
 63 O     0.00597    0.00909    0.02755
 64 O    -0.00597    0.00909    0.02755
 65 O     0.00000    0.00067   -0.21516
 66 O    -0.00000    0.01201    0.01570
 67 Mo    0.00000   -0.09033   -0.67509
 68 Mo   -0.00000    0.06275    0.26520
 69 O     0.04194   -0.24395    0.80001
 70 O    -0.04194   -0.24395    0.80001
 71 O    -0.00000    0.30200    0.22199
 72 N    -0.00000    0.01962    0.17472
 73 N     0.00000   -0.12309   -0.23722
 74 O     0.00000   -0.04272    0.13338

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.390375   24.745512    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717092   25.840033    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.091450   26.970449    ( 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  21:23:39  -4.27   +inf  -632.501875    3      1      
iter:   2  21:25:57  -4.18  -3.40  -632.602279    3      1      
iter:   3  21:28:15  -4.53  -2.60  -632.502583    3      1      
iter:   4  21:30:33  -4.48  -3.71  -632.501061    3      1      
iter:   5  21:32:50  -4.84  -3.39  -632.502375    2      1      
iter:   6  21:35:07  -5.46  -3.74  -632.500772    2      1      
iter:   7  21:37:24  -5.86  -4.02  -632.500984    2      1      
iter:   8  21:39:41  -6.04  -4.30  -632.501257    2      1      
iter:   9  21:41:59  -5.81  -3.97  -632.500784    2      1      
iter:  10  21:44:17  -6.05  -4.43  -632.500655    2      1      
iter:  11  21:46:36  -6.41  -4.57  -632.500661    1      1      
iter:  12  21:48:54  -6.62  -4.73  -632.500927    2      1      
iter:  13  21:51:06  -6.86  -4.59  -632.500523    2      1      
iter:  14  21:53:12  -7.14  -4.48  -632.500684    2      1      
iter:  15  21:55:18  -7.54  -5.03  -632.500749    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243814, -42.954378, 0.290192) |e|*Ang

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

Kinetic:       +212.298612
Potential:     -418.213776
External:        +0.000000
XC:            -438.800685
Entropy (-ST):   -1.445813
Local:          +12.938007
--------------------------
Free energy:   -633.223656
Extrapolated:  -632.500749

Fermi level: -4.57895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48419    0.06208
  0   319     -4.46841    0.05527
  0   320     -4.45076    0.04827
  0   321     -4.39342    0.03006

  1   318     -4.70596    0.34700
  1   319     -4.68166    0.32726
  1   320     -4.66946    0.31644
  1   321     -4.59874    0.24414



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75504
  1 Mo    0.00000   -0.01052   -3.03820
  2 Mo    0.00000   -0.00240    2.35157
  3 O     2.47589    0.00083   -0.42526
  4 O    -2.47589    0.00083   -0.42526
  5 O     0.00000   -0.01872    2.32926
  6 O    -0.00000    0.00116   -3.01682
  7 Mo    0.00000   -0.17477   -0.17031
  8 Mo   -0.00000    0.07632   -0.22698
  9 O     2.61456    0.01993   -0.23772
 10 O    -2.61456    0.01993   -0.23772
 11 O     0.00000   -0.03847    2.20410
 12 O    -0.00000    0.10495    0.10848
 13 Mo    0.00000   -0.04201    0.03211
 14 Mo   -0.00000    0.04703   -0.03598
 15 O     0.00151    0.00039   -0.00154
 16 O    -0.00151    0.00039   -0.00154
 17 O    -0.00000    0.00438    0.00876
 18 O    -0.00000    0.01726    0.03986
 19 Mo    0.00000   -0.03049    0.06098
 20 Mo   -0.00000    0.08517    0.04307
 21 O    -0.05037    0.03992   -0.01705
 22 O     0.05037    0.03992   -0.01705
 23 O     0.00000   -0.17012    0.26133
 24 O     0.00000   -0.00166    0.75538
 25 Mo    0.00000   -0.02154   -3.07745
 26 Mo    0.00000   -0.00229    2.36112
 27 O     2.48151   -0.00042   -0.42612
 28 O    -2.48151   -0.00042   -0.42612
 29 O    -0.00000    0.01145    2.33859
 30 O     0.00000   -0.01519   -3.00002
 31 Mo   -0.00000    0.25630   -0.08186
 32 Mo    0.00000   -0.01063   -0.04619
 33 O     2.61282   -0.02728   -0.25793
 34 O    -2.61282   -0.02728   -0.25793
 35 O    -0.00000    0.03022    2.20144
 36 O     0.00000   -0.00698    0.20256
 37 Mo    0.00000   -0.37249    0.01559
 38 Mo    0.00000   -0.00246    0.01772
 39 O     0.01820   -0.00901    0.01985
 40 O    -0.01820   -0.00901    0.01985
 41 O     0.00000   -0.02043    0.31291
 42 O     0.00000    0.00034   -0.04968
 43 Mo   -0.00000    0.08069   -0.52828
 44 Mo    0.00000   -0.11075   -3.51865
 45 O     0.07218    0.25225    0.66518
 46 O    -0.07218    0.25225    0.66518
 47 O     0.00000   -0.12030    0.26588
 48 O     0.00000   -0.00478    0.74927
 49 Mo   -0.00000    0.02376   -3.06782
 50 Mo   -0.00000    0.00490    2.34392
 51 O     2.47548   -0.00051   -0.42757
 52 O    -2.47548   -0.00051   -0.42757
 53 O    -0.00000    0.01732    2.32436
 54 O    -0.00000    0.00659   -2.99285
 55 Mo    0.00000   -0.03709    0.12905
 56 Mo    0.00000   -0.04867   -0.08621
 57 O     2.60725    0.02253   -0.27015
 58 O    -2.60725    0.02253   -0.27015
 59 O     0.00000   -0.06730    2.43263
 60 O     0.00000   -0.09570    0.09787
 61 Mo   -0.00000    0.39631    0.10419
 62 Mo    0.00000   -0.03182   -0.00789
 63 O     0.00601    0.00909    0.02732
 64 O    -0.00601    0.00909    0.02732
 65 O     0.00000    0.00063   -0.21681
 66 O    -0.00000    0.01218    0.01539
 67 Mo    0.00000   -0.09036   -0.67317
 68 Mo   -0.00000    0.06169    0.26638
 69 O     0.04283   -0.24310    0.80119
 70 O    -0.04283   -0.24310    0.80119
 71 O    -0.00000    0.30221    0.22243
 72 N     0.00000   -0.06010   -0.17605
 73 N    -0.00000    0.03022    0.26540
 74 O     0.00000   -0.10295   -0.05884

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.390386   24.744874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717284   25.840848    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.091426   26.970214    ( 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  22:03:22  -5.06   +inf  -632.500632    3      1      
iter:   2  22:05:39  -5.34  -3.87  -632.506221    3      1      
iter:   3  22:07:57  -5.44  -3.38  -632.501103    2      1      
iter:   4  22:10:16  -5.66  -3.66  -632.500378    3      1      
iter:   5  22:12:33  -5.71  -4.00  -632.501048    2      1      
iter:   6  22:14:50  -5.92  -4.24  -632.500820    2      1      
iter:   7  22:17:07  -6.21  -4.43  -632.500902    2      1      
iter:   8  22:19:24  -6.39  -4.84  -632.500888    2      1      
iter:   9  22:21:41  -6.79  -4.82  -632.500831    2      1      
iter:  10  22:23:58  -7.20  -4.80  -632.501124    2      1      
iter:  11  22:26:17  -7.30  -4.51  -632.500854    2      1      
iter:  12  22:28:35  -7.37  -4.95  -632.500877    2      1      
iter:  13  22:30:53  -7.83  -5.33  -632.500886    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243801, -42.954092, 0.292269) |e|*Ang

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

Kinetic:       +212.233480
Potential:     -418.165448
External:        +0.000000
XC:            -438.786462
Entropy (-ST):   -1.445902
Local:          +12.940494
--------------------------
Free energy:   -633.223837
Extrapolated:  -632.500886

Fermi level: -4.57682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48204    0.06207
  0   319     -4.46631    0.05529
  0   320     -4.44866    0.04828
  0   321     -4.39131    0.03006

  1   318     -4.70377    0.34696
  1   319     -4.67957    0.32730
  1   320     -4.66734    0.31645
  1   321     -4.59664    0.24418



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75496
  1 Mo    0.00000   -0.01052   -3.03795
  2 Mo    0.00000   -0.00240    2.35188
  3 O     2.47601    0.00083   -0.42511
  4 O    -2.47601    0.00083   -0.42511
  5 O     0.00000   -0.01872    2.32958
  6 O    -0.00000    0.00116   -3.01673
  7 Mo    0.00000   -0.17476   -0.17015
  8 Mo   -0.00000    0.07634   -0.22672
  9 O     2.61464    0.01994   -0.23747
 10 O    -2.61464    0.01994   -0.23747
 11 O     0.00000   -0.03847    2.20436
 12 O    -0.00000    0.10502    0.10868
 13 Mo    0.00000   -0.04221    0.03230
 14 Mo   -0.00000    0.04706   -0.03588
 15 O     0.00156    0.00039   -0.00135
 16 O    -0.00156    0.00039   -0.00135
 17 O    -0.00000    0.00440    0.00921
 18 O    -0.00000    0.01730    0.04031
 19 Mo    0.00000   -0.03036    0.06113
 20 Mo   -0.00000    0.08551    0.03970
 21 O    -0.05029    0.03947   -0.01918
 22 O     0.05029    0.03947   -0.01918
 23 O     0.00000   -0.17034    0.26120
 24 O     0.00000   -0.00166    0.75531
 25 Mo    0.00000   -0.02154   -3.07721
 26 Mo    0.00000   -0.00228    2.36142
 27 O     2.48163   -0.00042   -0.42597
 28 O    -2.48163   -0.00042   -0.42597
 29 O    -0.00000    0.01145    2.33888
 30 O     0.00000   -0.01519   -2.99992
 31 Mo   -0.00000    0.25629   -0.08166
 32 Mo    0.00000   -0.01063   -0.04588
 33 O     2.61289   -0.02730   -0.25768
 34 O    -2.61289   -0.02730   -0.25768
 35 O    -0.00000    0.03022    2.20177
 36 O     0.00000   -0.00702    0.20269
 37 Mo    0.00000   -0.37233    0.01590
 38 Mo    0.00000   -0.00244    0.01766
 39 O     0.01824   -0.00899    0.02002
 40 O    -0.01824   -0.00899    0.02002
 41 O     0.00000   -0.02037    0.31287
 42 O     0.00000    0.00038   -0.04948
 43 Mo   -0.00000    0.08046   -0.52854
 44 Mo    0.00000   -0.11270   -3.51913
 45 O     0.07187    0.25369    0.66172
 46 O    -0.07187    0.25369    0.66172
 47 O     0.00000   -0.12009    0.26521
 48 O     0.00000   -0.00478    0.74920
 49 Mo   -0.00000    0.02377   -3.06757
 50 Mo   -0.00000    0.00490    2.34422
 51 O     2.47560   -0.00051   -0.42742
 52 O    -2.47560   -0.00051   -0.42742
 53 O    -0.00000    0.01732    2.32469
 54 O    -0.00000    0.00658   -2.99275
 55 Mo    0.00000   -0.03709    0.12923
 56 Mo    0.00000   -0.04867   -0.08592
 57 O     2.60734    0.02254   -0.26990
 58 O    -2.60734    0.02254   -0.26990
 59 O     0.00000   -0.06731    2.43287
 60 O     0.00000   -0.09575    0.09811
 61 Mo   -0.00000    0.39632    0.10408
 62 Mo    0.00000   -0.03187   -0.00798
 63 O     0.00602    0.00909    0.02750
 64 O    -0.00602    0.00909    0.02750
 65 O     0.00000    0.00054   -0.21589
 66 O    -0.00000    0.01209    0.01568
 67 Mo    0.00000   -0.09019   -0.67402
 68 Mo   -0.00000    0.06264    0.26543
 69 O     0.04211   -0.24385    0.80008
 70 O    -0.04211   -0.24385    0.80008
 71 O    -0.00000    0.30206    0.22206
 72 N     0.00000   -0.02012   -0.00944
 73 N     0.00000   -0.04028    0.04323
 74 O     0.00000   -0.07593    0.02836

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.390278   24.744639    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717288   25.841447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.091579   26.970114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:09  -5.44   +inf  -632.502546    3      1      
iter:   2  22:51:26  -4.53  -3.55  -632.541459    3      1      
iter:   3  22:53:44  -4.74  -2.75  -632.503803    3      1      
iter:   4  22:56:00  -5.39  -3.60  -632.500777    3      1      
iter:   5  22:58:17  -5.74  -4.46  -632.500545    2      1      
iter:   6  23:00:34  -5.97  -4.46  -632.501025    2      1      
iter:   7  23:02:51  -6.56  -4.36  -632.500763    2      1      
iter:   8  23:05:08  -6.97  -4.59  -632.500764    2      1      
iter:   9  23:07:27  -6.96  -4.65  -632.500872    2      1      
iter:  10  23:09:38  -7.07  -5.02  -632.500848    2      1      
iter:  11  23:11:45  -7.46  -5.14  -632.500879    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243815, -42.953842, 0.293411) |e|*Ang

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

Kinetic:       +212.158554
Potential:     -418.101759
External:        +0.000000
XC:            -438.775252
Entropy (-ST):   -1.445843
Local:          +12.940499
--------------------------
Free energy:   -633.223800
Extrapolated:  -632.500879

Fermi level: -4.57595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48124    0.06211
  0   319     -4.46542    0.05528
  0   320     -4.44773    0.04826
  0   321     -4.39042    0.03006

  1   318     -4.70298    0.34702
  1   319     -4.67873    0.32733
  1   320     -4.66649    0.31647
  1   321     -4.59571    0.24411



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75481
  1 Mo    0.00000   -0.01052   -3.03859
  2 Mo    0.00000   -0.00240    2.35113
  3 O     2.47577    0.00083   -0.42538
  4 O    -2.47577    0.00083   -0.42538
  5 O     0.00000   -0.01872    2.32954
  6 O    -0.00000    0.00117   -3.01698
  7 Mo    0.00000   -0.17477   -0.17047
  8 Mo   -0.00000    0.07633   -0.22716
  9 O     2.61469    0.01993   -0.23768
 10 O    -2.61469    0.01993   -0.23768
 11 O     0.00000   -0.03845    2.20422
 12 O    -0.00000    0.10497    0.10853
 13 Mo    0.00000   -0.04224    0.03258
 14 Mo   -0.00000    0.04702   -0.03530
 15 O     0.00158    0.00039   -0.00116
 16 O    -0.00158    0.00039   -0.00116
 17 O    -0.00000    0.00459    0.00825
 18 O    -0.00000    0.01727    0.04018
 19 Mo    0.00000   -0.03060    0.06135
 20 Mo   -0.00000    0.08610    0.04320
 21 O    -0.05028    0.03942   -0.01881
 22 O     0.05028    0.03942   -0.01881
 23 O     0.00000   -0.17021    0.26117
 24 O     0.00000   -0.00167    0.75516
 25 Mo    0.00000   -0.02155   -3.07785
 26 Mo    0.00000   -0.00229    2.36068
 27 O     2.48140   -0.00042   -0.42623
 28 O    -2.48140   -0.00042   -0.42623
 29 O    -0.00000    0.01145    2.33886
 30 O     0.00000   -0.01518   -3.00018
 31 Mo   -0.00000    0.25630   -0.08200
 32 Mo    0.00000   -0.01063   -0.04633
 33 O     2.61294   -0.02728   -0.25790
 34 O    -2.61294   -0.02728   -0.25790
 35 O    -0.00000    0.03024    2.20163
 36 O     0.00000   -0.00697    0.20250
 37 Mo    0.00000   -0.37215    0.01658
 38 Mo    0.00000   -0.00241    0.01816
 39 O     0.01831   -0.00902    0.02025
 40 O    -0.01831   -0.00902    0.02025
 41 O     0.00000   -0.02018    0.31429
 42 O     0.00000    0.00047   -0.04964
 43 Mo   -0.00000    0.08092   -0.52824
 44 Mo    0.00000   -0.11437   -3.51504
 45 O     0.07186    0.25373    0.66230
 46 O    -0.07186    0.25373    0.66230
 47 O     0.00000   -0.12019    0.26576
 48 O     0.00000   -0.00478    0.74905
 49 Mo   -0.00000    0.02378   -3.06820
 50 Mo   -0.00000    0.00491    2.34347
 51 O     2.47537   -0.00051   -0.42768
 52 O    -2.47537   -0.00051   -0.42768
 53 O    -0.00000    0.01732    2.32467
 54 O    -0.00000    0.00655   -2.99299
 55 Mo    0.00000   -0.03709    0.12893
 56 Mo    0.00000   -0.04866   -0.08635
 57 O     2.60736    0.02253   -0.27012
 58 O    -2.60736    0.02253   -0.27012
 59 O     0.00000   -0.06732    2.43273
 60 O     0.00000   -0.09577    0.09793
 61 Mo   -0.00000    0.39618    0.10469
 62 Mo    0.00000   -0.03189   -0.00764
 63 O     0.00610    0.00910    0.02775
 64 O    -0.00610    0.00910    0.02775
 65 O     0.00000    0.00033   -0.21608
 66 O    -0.00000    0.01217    0.01538
 67 Mo    0.00000   -0.09051   -0.67403
 68 Mo   -0.00000    0.06258    0.26623
 69 O     0.04222   -0.24369    0.80025
 70 O    -0.04222   -0.24369    0.80025
 71 O    -0.00000    0.30221    0.22252
 72 N     0.00000    0.00127    0.06856
 73 N     0.00000   -0.07665   -0.07804
 74 O     0.00000   -0.06551    0.06372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.389571   24.744985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.717040   25.841515    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.091884   26.970016    ( 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  23:31:31  -5.39   +inf  -632.499602    3      1      
iter:   2  23:33:49  -4.71  -3.53  -632.526980    3      1      
iter:   3  23:36:07  -4.88  -2.96  -632.503848    3      1      
iter:   4  23:38:24  -5.24  -3.36  -632.500801    3      1      
iter:   5  23:40:41  -5.88  -4.78  -632.500848    2      1      
iter:   6  23:43:00  -6.28  -4.88  -632.500772    2      1      
iter:   7  23:45:19  -6.72  -4.98  -632.500880    2      1      
iter:   8  23:47:38  -7.10  -4.96  -632.500857    2      1      
iter:   9  23:49:58  -7.50  -5.13  -632.500844    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243784, -42.954256, 0.293647) |e|*Ang

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

Kinetic:       +212.190991
Potential:     -418.129470
External:        +0.000000
XC:            -438.779342
Entropy (-ST):   -1.445924
Local:          +12.939940
--------------------------
Free energy:   -633.223806
Extrapolated:  -632.500844

Fermi level: -4.57551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48072    0.06207
  0   319     -4.46501    0.05529
  0   320     -4.44739    0.04830
  0   321     -4.39001    0.03006

  1   318     -4.70245    0.34695
  1   319     -4.67827    0.32732
  1   320     -4.66603    0.31645
  1   321     -4.59538    0.24422



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75471
  1 Mo    0.00000   -0.01052   -3.03774
  2 Mo    0.00000   -0.00240    2.35202
  3 O     2.47619    0.00083   -0.42497
  4 O    -2.47619    0.00083   -0.42497
  5 O     0.00000   -0.01873    2.33010
  6 O    -0.00000    0.00116   -3.01627
  7 Mo    0.00000   -0.17475   -0.16980
  8 Mo   -0.00000    0.07633   -0.22641
  9 O     2.61466    0.01995   -0.23723
 10 O    -2.61466    0.01995   -0.23723
 11 O     0.00000   -0.03848    2.20442
 12 O    -0.00000    0.10499    0.10869
 13 Mo    0.00000   -0.04227    0.03224
 14 Mo   -0.00000    0.04701   -0.03595
 15 O     0.00143    0.00041   -0.00143
 16 O    -0.00143    0.00041   -0.00143
 17 O    -0.00000    0.00497    0.00913
 18 O    -0.00000    0.01716    0.03989
 19 Mo    0.00000   -0.03034    0.06176
 20 Mo   -0.00000    0.08335    0.04172
 21 O    -0.05049    0.03939   -0.01880
 22 O     0.05049    0.03939   -0.01880
 23 O     0.00000   -0.17022    0.26047
 24 O     0.00000   -0.00166    0.75506
 25 Mo    0.00000   -0.02154   -3.07700
 26 Mo    0.00000   -0.00228    2.36156
 27 O     2.48181   -0.00042   -0.42583
 28 O    -2.48181   -0.00042   -0.42583
 29 O    -0.00000    0.01145    2.33939
 30 O     0.00000   -0.01519   -2.99949
 31 Mo   -0.00000    0.25628   -0.08132
 32 Mo    0.00000   -0.01063   -0.04557
 33 O     2.61292   -0.02731   -0.25745
 34 O    -2.61292   -0.02731   -0.25745
 35 O    -0.00000    0.03023    2.20170
 36 O     0.00000   -0.00703    0.20271
 37 Mo    0.00000   -0.37214    0.01572
 38 Mo    0.00000   -0.00243    0.01766
 39 O     0.01812   -0.00904    0.01989
 40 O    -0.01812   -0.00904    0.01989
 41 O     0.00000   -0.02018    0.31321
 42 O     0.00000    0.00048   -0.04997
 43 Mo   -0.00000    0.08026   -0.52785
 44 Mo    0.00000   -0.11241   -3.51737
 45 O     0.07161    0.25327    0.66298
 46 O    -0.07161    0.25327    0.66298
 47 O     0.00000   -0.12018    0.26593
 48 O     0.00000   -0.00478    0.74894
 49 Mo   -0.00000    0.02377   -3.06737
 50 Mo   -0.00000    0.00490    2.34436
 51 O     2.47578   -0.00051   -0.42728
 52 O    -2.47578   -0.00051   -0.42728
 53 O    -0.00000    0.01732    2.32521
 54 O    -0.00000    0.00658   -2.99230
 55 Mo    0.00000   -0.03709    0.12954
 56 Mo    0.00000   -0.04866   -0.08564
 57 O     2.60736    0.02254   -0.26967
 58 O    -2.60736    0.02254   -0.26967
 59 O     0.00000   -0.06729    2.43282
 60 O     0.00000   -0.09567    0.09820
 61 Mo   -0.00000    0.39631    0.10413
 62 Mo    0.00000   -0.03183   -0.00802
 63 O     0.00601    0.00911    0.02742
 64 O    -0.00601    0.00911    0.02742
 65 O     0.00000    0.00021   -0.21629
 66 O    -0.00000    0.01213    0.01537
 67 Mo    0.00000   -0.08993   -0.67348
 68 Mo   -0.00000    0.06290    0.26538
 69 O     0.04236   -0.24353    0.80022
 70 O    -0.04236   -0.24353    0.80022
 71 O    -0.00000    0.30198    0.22226
 72 N     0.00000   -0.00156    0.06711
 73 N     0.00000   -0.07822   -0.08098
 74 O     0.00000   -0.06159    0.06933

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.387310   24.746172    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.716030   25.841395    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.093053   26.969931    ( 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  00:05:05  -4.60   +inf  -632.502324    2      1      
iter:   2  00:07:23  -4.60  -3.63  -632.530005    3      1      
iter:   3  00:09:42  -4.72  -2.80  -632.502432    3      1      
iter:   4  00:12:00  -5.40  -3.79  -632.500657    2      1      
iter:   5  00:14:17  -5.75  -4.23  -632.500666    2      1      
iter:   6  00:16:36  -5.80  -4.16  -632.501011    2      1      
iter:   7  00:18:53  -6.51  -4.34  -632.500811    2      1      
iter:   8  00:21:11  -6.86  -4.73  -632.500799    2      1      
iter:   9  00:23:28  -6.71  -4.69  -632.500747    2      1      
iter:  10  00:25:46  -7.15  -4.77  -632.500922    2      1      
iter:  11  00:28:05  -7.39  -4.87  -632.500857    2      1      
iter:  12  00:30:24  -7.80  -5.23  -632.500796    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243778, -42.956576, 0.292604) |e|*Ang

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

Kinetic:       +212.228053
Potential:     -418.160621
External:        +0.000000
XC:            -438.784407
Entropy (-ST):   -1.445989
Local:          +12.939174
--------------------------
Free energy:   -633.223791
Extrapolated:  -632.500796

Fermi level: -4.57630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48144    0.06204
  0   319     -4.46586    0.05532
  0   320     -4.44841    0.04839
  0   321     -4.39083    0.03007

  1   318     -4.70308    0.34683
  1   319     -4.67916    0.32740
  1   320     -4.66681    0.31645
  1   321     -4.59634    0.24442



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75463
  1 Mo    0.00000   -0.01052   -3.03783
  2 Mo    0.00000   -0.00241    2.35217
  3 O     2.47648    0.00083   -0.42505
  4 O    -2.47648    0.00083   -0.42505
  5 O     0.00000   -0.01872    2.33006
  6 O    -0.00000    0.00117   -3.01649
  7 Mo    0.00000   -0.17474   -0.16978
  8 Mo   -0.00000    0.07634   -0.22632
  9 O     2.61479    0.01993   -0.23727
 10 O    -2.61479    0.01993   -0.23727
 11 O     0.00000   -0.03849    2.20447
 12 O    -0.00000    0.10501    0.10878
 13 Mo    0.00000   -0.04251    0.03274
 14 Mo   -0.00000    0.04698   -0.03565
 15 O     0.00141    0.00041   -0.00116
 16 O    -0.00141    0.00041   -0.00116
 17 O    -0.00000    0.00653    0.01056
 18 O    -0.00000    0.01723    0.04016
 19 Mo    0.00000   -0.03006    0.06128
 20 Mo   -0.00000    0.08060    0.04233
 21 O    -0.05103    0.03957   -0.01843
 22 O     0.05103    0.03957   -0.01843
 23 O     0.00000   -0.17004    0.26046
 24 O     0.00000   -0.00166    0.75499
 25 Mo    0.00000   -0.02155   -3.07710
 26 Mo    0.00000   -0.00227    2.36173
 27 O     2.48210   -0.00042   -0.42591
 28 O    -2.48210   -0.00042   -0.42591
 29 O    -0.00000    0.01144    2.33933
 30 O     0.00000   -0.01521   -2.99966
 31 Mo   -0.00000    0.25627   -0.08130
 32 Mo    0.00000   -0.01063   -0.04549
 33 O     2.61308   -0.02731   -0.25751
 34 O    -2.61308   -0.02731   -0.25751
 35 O    -0.00000    0.03022    2.20179
 36 O     0.00000   -0.00707    0.20272
 37 Mo    0.00000   -0.37181    0.01605
 38 Mo    0.00000   -0.00237    0.01814
 39 O     0.01811   -0.00909    0.02021
 40 O    -0.01811   -0.00909    0.02021
 41 O     0.00000   -0.02069    0.31494
 42 O     0.00000    0.00046   -0.04975
 43 Mo   -0.00000    0.08030   -0.52798
 44 Mo    0.00000   -0.11313   -3.51134
 45 O     0.07036    0.25293    0.66425
 46 O    -0.07036    0.25293    0.66425
 47 O     0.00000   -0.11998    0.26550
 48 O     0.00000   -0.00477    0.74886
 49 Mo   -0.00000    0.02378   -3.06746
 50 Mo   -0.00000    0.00490    2.34450
 51 O     2.47607   -0.00051   -0.42735
 52 O    -2.47607   -0.00051   -0.42735
 53 O    -0.00000    0.01732    2.32519
 54 O    -0.00000    0.00658   -2.99249
 55 Mo    0.00000   -0.03709    0.12958
 56 Mo    0.00000   -0.04865   -0.08566
 57 O     2.60749    0.02255   -0.26972
 58 O    -2.60749    0.02255   -0.26972
 59 O     0.00000   -0.06729    2.43292
 60 O     0.00000   -0.09563    0.09845
 61 Mo   -0.00000    0.39650    0.10488
 62 Mo    0.00000   -0.03183   -0.00764
 63 O     0.00594    0.00915    0.02759
 64 O    -0.00594    0.00915    0.02759
 65 O     0.00000   -0.00019   -0.21626
 66 O    -0.00000    0.01219    0.01545
 67 Mo    0.00000   -0.09014   -0.67329
 68 Mo   -0.00000    0.06222    0.26309
 69 O     0.04169   -0.24412    0.79989
 70 O    -0.04169   -0.24412    0.79989
 71 O    -0.00000    0.30193    0.22195
 72 N     0.00000   -0.00241   -0.03945
 73 N     0.00000   -0.02044    0.06173
 74 O     0.00000   -0.07911    0.01447

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.386356   24.746575    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715570   25.841613    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.093723   26.969772    ( 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  -4.63   +inf  -632.546916    3      1      
iter:   2  00:50:50  -3.00  -2.79  -634.289431    3      1      
iter:   3  00:53:06  -3.28  -1.97  -632.528023    4      1      
iter:   4  00:55:23  -4.03  -2.96  -632.502883    3      1      
iter:   5  00:57:42  -4.64  -3.78  -632.501955    3      1      
iter:   6  01:00:01  -4.78  -3.70  -632.501241    2      1      
iter:   7  01:02:19  -5.11  -4.41  -632.501026    2      1      
iter:   8  01:04:37  -5.38  -4.57  -632.500816    2      1      
iter:   9  01:06:56  -5.71  -4.79  -632.500863    2      1      
iter:  10  01:09:14  -6.05  -4.97  -632.500754    2      1      
iter:  11  01:11:32  -6.31  -4.89  -632.500803    2      1      
iter:  12  01:13:50  -6.63  -5.16  -632.500818    2      1      
iter:  13  01:16:07  -6.88  -4.91  -632.500788    2      1      
iter:  14  01:18:26  -7.10  -5.07  -632.500816    2      1      
iter:  15  01:20:45  -7.36  -5.39  -632.500789    2      1      
iter:  16  01:23:01  -7.55  -5.14  -632.500810    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243796, -42.957323, 0.292701) |e|*Ang

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

Kinetic:       +212.219256
Potential:     -418.153966
External:        +0.000000
XC:            -438.782932
Entropy (-ST):   -1.445892
Local:          +12.939779
--------------------------
Free energy:   -633.223756
Extrapolated:  -632.500810

Fermi level: -4.57643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48164    0.06207
  0   319     -4.46591    0.05528
  0   320     -4.44832    0.04830
  0   321     -4.39092    0.03006

  1   318     -4.70335    0.34693
  1   319     -4.67919    0.32731
  1   320     -4.66694    0.31644
  1   321     -4.59630    0.24423



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75471
  1 Mo    0.00000   -0.01053   -3.03809
  2 Mo    0.00000   -0.00240    2.35171
  3 O     2.47595    0.00083   -0.42516
  4 O    -2.47595    0.00083   -0.42516
  5 O     0.00000   -0.01870    2.32986
  6 O    -0.00000    0.00117   -3.01677
  7 Mo    0.00000   -0.17476   -0.17004
  8 Mo   -0.00000    0.07633   -0.22643
  9 O     2.61460    0.01993   -0.23754
 10 O    -2.61460    0.01993   -0.23754
 11 O     0.00000   -0.03846    2.20430
 12 O    -0.00000    0.10504    0.10851
 13 Mo    0.00000   -0.04270    0.03249
 14 Mo   -0.00000    0.04702   -0.03571
 15 O     0.00145    0.00044   -0.00131
 16 O    -0.00145    0.00044   -0.00131
 17 O    -0.00000    0.00727    0.01110
 18 O    -0.00000    0.01732    0.04031
 19 Mo    0.00000   -0.03008    0.06136
 20 Mo   -0.00000    0.07800    0.04143
 21 O    -0.05140    0.03980   -0.01829
 22 O     0.05140    0.03980   -0.01829
 23 O     0.00000   -0.17017    0.26105
 24 O     0.00000   -0.00167    0.75507
 25 Mo    0.00000   -0.02155   -3.07738
 26 Mo    0.00000   -0.00228    2.36125
 27 O     2.48157   -0.00042   -0.42602
 28 O    -2.48157   -0.00042   -0.42602
 29 O    -0.00000    0.01143    2.33912
 30 O     0.00000   -0.01519   -2.99994
 31 Mo   -0.00000    0.25629   -0.08152
 32 Mo    0.00000   -0.01064   -0.04562
 33 O     2.61288   -0.02730   -0.25775
 34 O    -2.61288   -0.02730   -0.25775
 35 O    -0.00000    0.03023    2.20178
 36 O     0.00000   -0.00706    0.20250
 37 Mo    0.00000   -0.37186    0.01567
 38 Mo    0.00000   -0.00231    0.01791
 39 O     0.01813   -0.00905    0.02014
 40 O    -0.01813   -0.00905    0.02014
 41 O     0.00000   -0.02095    0.31315
 42 O     0.00000    0.00046   -0.04941
 43 Mo   -0.00000    0.08080   -0.52824
 44 Mo    0.00000   -0.11219   -3.51515
 45 O     0.07110    0.25267    0.66427
 46 O    -0.07110    0.25267    0.66427
 47 O     0.00000   -0.12033    0.26559
 48 O     0.00000   -0.00478    0.74893
 49 Mo   -0.00000    0.02379   -3.06773
 50 Mo   -0.00000    0.00491    2.34404
 51 O     2.47554   -0.00051   -0.42747
 52 O    -2.47554   -0.00051   -0.42747
 53 O    -0.00000    0.01731    2.32501
 54 O    -0.00000    0.00655   -2.99278
 55 Mo    0.00000   -0.03710    0.12943
 56 Mo    0.00000   -0.04864   -0.08577
 57 O     2.60729    0.02255   -0.26996
 58 O    -2.60729    0.02255   -0.26996
 59 O     0.00000   -0.06732    2.43281
 60 O     0.00000   -0.09564    0.09822
 61 Mo   -0.00000    0.39675    0.10459
 62 Mo    0.00000   -0.03191   -0.00791
 63 O     0.00593    0.00908    0.02748
 64 O    -0.00593    0.00908    0.02748
 65 O     0.00000   -0.00033   -0.21652
 66 O    -0.00000    0.01223    0.01551
 67 Mo    0.00000   -0.09059   -0.67360
 68 Mo   -0.00000    0.06273    0.26455
 69 O     0.04189   -0.24403    0.80038
 70 O    -0.04189   -0.24403    0.80038
 71 O    -0.00000    0.30221    0.22247
 72 N     0.00000   -0.01346   -0.03725
 73 N     0.00000   -0.02365    0.06848
 74 O     0.00000   -0.08130    0.01406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.385548   24.746877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715178   25.842025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.094429   26.969515    ( 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  01:30:12  -5.21   +inf  -632.503165    2      1      
iter:   2  01:32:30  -4.44  -3.54  -632.554554    3      1      
iter:   3  01:34:46  -4.69  -2.68  -632.502025    3      1      
iter:   4  01:37:03  -5.45  -3.91  -632.500845    2      1      
iter:   5  01:39:20  -5.93  -4.83  -632.500646    2      1      
iter:   6  01:41:37  -6.07  -4.59  -632.500801    2      1      
iter:   7  01:43:55  -6.58  -4.69  -632.500762    2      1      
iter:   8  01:46:13  -6.89  -5.13  -632.500755    2      1      
iter:   9  01:48:32  -7.11  -5.08  -632.500797    2      1      
iter:  10  01:50:51  -7.30  -5.21  -632.500764    2      1      
iter:  11  01:53:10  -7.63  -5.29  -632.500803    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243797, -42.958017, 0.293435) |e|*Ang

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

Kinetic:       +212.209011
Potential:     -418.146051
External:        +0.000000
XC:            -438.781257
Entropy (-ST):   -1.445842
Local:          +12.940416
--------------------------
Free energy:   -633.223724
Extrapolated:  -632.500803

Fermi level: -4.57584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48110    0.06209
  0   319     -4.46530    0.05527
  0   320     -4.44764    0.04827
  0   321     -4.39032    0.03006

  1   318     -4.70283    0.34699
  1   319     -4.67857    0.32728
  1   320     -4.66635    0.31644
  1   321     -4.59563    0.24413



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75485
  1 Mo    0.00000   -0.01052   -3.03835
  2 Mo    0.00000   -0.00240    2.35123
  3 O     2.47588    0.00083   -0.42535
  4 O    -2.47588    0.00083   -0.42535
  5 O     0.00000   -0.01870    2.32958
  6 O    -0.00000    0.00117   -3.01681
  7 Mo    0.00000   -0.17479   -0.17016
  8 Mo   -0.00000    0.07637   -0.22684
  9 O     2.61459    0.01993   -0.23762
 10 O    -2.61459    0.01993   -0.23762
 11 O     0.00000   -0.03846    2.20410
 12 O    -0.00000    0.10503    0.10833
 13 Mo    0.00000   -0.04283    0.03245
 14 Mo   -0.00000    0.04696   -0.03595
 15 O     0.00156    0.00045   -0.00132
 16 O    -0.00156    0.00045   -0.00132
 17 O    -0.00000    0.00784    0.01160
 18 O    -0.00000    0.01720    0.03995
 19 Mo    0.00000   -0.03038    0.06151
 20 Mo   -0.00000    0.07715    0.04182
 21 O    -0.05140    0.03991   -0.01864
 22 O     0.05140    0.03991   -0.01864
 23 O     0.00000   -0.17017    0.26133
 24 O     0.00000   -0.00166    0.75520
 25 Mo    0.00000   -0.02156   -3.07763
 26 Mo    0.00000   -0.00228    2.36079
 27 O     2.48150   -0.00042   -0.42621
 28 O    -2.48150   -0.00042   -0.42621
 29 O    -0.00000    0.01143    2.33885
 30 O     0.00000   -0.01519   -2.99998
 31 Mo   -0.00000    0.25631   -0.08168
 32 Mo    0.00000   -0.01064   -0.04597
 33 O     2.61289   -0.02730   -0.25785
 34 O    -2.61289   -0.02730   -0.25785
 35 O    -0.00000    0.03024    2.20147
 36 O     0.00000   -0.00710    0.20234
 37 Mo    0.00000   -0.37173    0.01557
 38 Mo    0.00000   -0.00233    0.01771
 39 O     0.01823   -0.00907    0.02017
 40 O    -0.01823   -0.00907    0.02017
 41 O     0.00000   -0.02109    0.31268
 42 O     0.00000    0.00049   -0.04961
 43 Mo   -0.00000    0.08094   -0.52822
 44 Mo    0.00000   -0.11361   -3.51481
 45 O     0.07106    0.25203    0.66472
 46 O    -0.07106    0.25203    0.66472
 47 O     0.00000   -0.12031    0.26572
 48 O     0.00000   -0.00478    0.74906
 49 Mo   -0.00000    0.02380   -3.06798
 50 Mo   -0.00000    0.00490    2.34357
 51 O     2.47547   -0.00051   -0.42766
 52 O    -2.47547   -0.00051   -0.42766
 53 O    -0.00000    0.01731    2.32471
 54 O    -0.00000    0.00656   -2.99280
 55 Mo    0.00000   -0.03709    0.12926
 56 Mo    0.00000   -0.04867   -0.08624
 57 O     2.60729    0.02255   -0.27006
 58 O    -2.60729    0.02255   -0.27006
 59 O     0.00000   -0.06732    2.43257
 60 O     0.00000   -0.09554    0.09813
 61 Mo   -0.00000    0.39682    0.10458
 62 Mo    0.00000   -0.03189   -0.00815
 63 O     0.00607    0.00907    0.02755
 64 O    -0.00607    0.00907    0.02755
 65 O     0.00000   -0.00045   -0.21663
 66 O    -0.00000    0.01226    0.01562
 67 Mo    0.00000   -0.09053   -0.67368
 68 Mo   -0.00000    0.06255    0.26422
 69 O     0.04226   -0.24370    0.80032
 70 O    -0.04226   -0.24370    0.80032
 71 O    -0.00000    0.30226    0.22253
 72 N     0.00000   -0.00304   -0.01460
 73 N     0.00000   -0.03100    0.02455
 74 O     0.00000   -0.07560    0.03487

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.386001   24.746631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715399   25.842109    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.094469   26.969525    ( 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  02:11:11  -5.80   +inf  -632.499685    3      1      
iter:   2  02:13:29  -4.87  -3.69  -632.527931    3      1      
iter:   3  02:15:45  -5.13  -2.94  -632.502230    2      1      
iter:   4  02:18:01  -5.45  -3.75  -632.500722    3      1      
iter:   5  02:20:18  -6.02  -4.86  -632.500714    2      1      
iter:   6  02:22:36  -6.43  -4.97  -632.500758    2      1      
iter:   7  02:24:54  -6.88  -5.16  -632.500753    2      1      
iter:   8  02:27:13  -7.24  -5.50  -632.500742    2      1      
iter:   9  02:29:31  -7.75  -5.28  -632.500806    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243799, -42.957746, 0.293920) |e|*Ang

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

Kinetic:       +212.185776
Potential:     -418.126517
External:        +0.000000
XC:            -438.777002
Entropy (-ST):   -1.445814
Local:          +12.939844
--------------------------
Free energy:   -633.223713
Extrapolated:  -632.500806

Fermi level: -4.57553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48083    0.06211
  0   319     -4.46494    0.05525
  0   320     -4.44717    0.04821
  0   321     -4.38997    0.03005

  1   318     -4.70258    0.34703
  1   319     -4.67821    0.32724
  1   320     -4.66603    0.31643
  1   321     -4.59519    0.24399



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75491
  1 Mo    0.00000   -0.01052   -3.03807
  2 Mo    0.00000   -0.00240    2.35130
  3 O     2.47565    0.00083   -0.42517
  4 O    -2.47565    0.00083   -0.42517
  5 O     0.00000   -0.01870    2.32947
  6 O    -0.00000    0.00117   -3.01671
  7 Mo    0.00000   -0.17478   -0.16997
  8 Mo   -0.00000    0.07636   -0.22671
  9 O     2.61457    0.01993   -0.23735
 10 O    -2.61457    0.01993   -0.23735
 11 O     0.00000   -0.03847    2.20461
 12 O    -0.00000    0.10501    0.10879
 13 Mo    0.00000   -0.04280    0.03240
 14 Mo   -0.00000    0.04700   -0.03581
 15 O     0.00154    0.00045   -0.00126
 16 O    -0.00154    0.00045   -0.00126
 17 O    -0.00000    0.00747    0.01105
 18 O    -0.00000    0.01725    0.03995
 19 Mo    0.00000   -0.03027    0.06155
 20 Mo   -0.00000    0.07705    0.04294
 21 O    -0.05169    0.03983   -0.01823
 22 O     0.05169    0.03983   -0.01823
 23 O     0.00000   -0.17023    0.26139
 24 O     0.00000   -0.00166    0.75526
 25 Mo    0.00000   -0.02156   -3.07734
 26 Mo    0.00000   -0.00228    2.36085
 27 O     2.48127   -0.00042   -0.42603
 28 O    -2.48127   -0.00042   -0.42603
 29 O    -0.00000    0.01143    2.33877
 30 O     0.00000   -0.01519   -2.99993
 31 Mo   -0.00000    0.25630   -0.08152
 32 Mo    0.00000   -0.01064   -0.04583
 33 O     2.61287   -0.02730   -0.25758
 34 O    -2.61287   -0.02730   -0.25758
 35 O    -0.00000    0.03023    2.20195
 36 O     0.00000   -0.00709    0.20275
 37 Mo    0.00000   -0.37202    0.01541
 38 Mo    0.00000   -0.00237    0.01785
 39 O     0.01822   -0.00907    0.02025
 40 O    -0.01822   -0.00907    0.02025
 41 O     0.00000   -0.02101    0.31116
 42 O     0.00000    0.00045   -0.04971
 43 Mo   -0.00000    0.08099   -0.52853
 44 Mo    0.00000   -0.11272   -3.51824
 45 O     0.07185    0.25210    0.66409
 46 O    -0.07185    0.25210    0.66409
 47 O     0.00000   -0.12041    0.26568
 48 O     0.00000   -0.00479    0.74913
 49 Mo   -0.00000    0.02380   -3.06769
 50 Mo   -0.00000    0.00491    2.34365
 51 O     2.47524   -0.00051   -0.42748
 52 O    -2.47524   -0.00051   -0.42748
 53 O    -0.00000    0.01731    2.32459
 54 O    -0.00000    0.00656   -2.99274
 55 Mo    0.00000   -0.03708    0.12942
 56 Mo    0.00000   -0.04867   -0.08612
 57 O     2.60726    0.02255   -0.26980
 58 O    -2.60726    0.02255   -0.26980
 59 O     0.00000   -0.06730    2.43310
 60 O     0.00000   -0.09551    0.09855
 61 Mo   -0.00000    0.39696    0.10429
 62 Mo    0.00000   -0.03189   -0.00798
 63 O     0.00599    0.00906    0.02763
 64 O    -0.00599    0.00906    0.02763
 65 O     0.00000   -0.00035   -0.21666
 66 O    -0.00000    0.01225    0.01551
 67 Mo    0.00000   -0.09075   -0.67408
 68 Mo   -0.00000    0.06313    0.26552
 69 O     0.04245   -0.24343    0.80074
 70 O    -0.04245   -0.24343    0.80074
 71 O    -0.00000    0.30240    0.22274
 72 N     0.00000    0.00261    0.00116
 73 N     0.00000   -0.04028   -0.00238
 74 O     0.00000   -0.07445    0.03791

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.384661   24.747038    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.714993   25.842496    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.095881   26.969267    ( 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  02:50:35  -4.72   +inf  -632.505684    3      1      
iter:   2  02:52:54  -3.53  -3.07  -633.043574    3      1      
iter:   3  02:55:12  -3.86  -2.23  -632.509087    2      1      
iter:   4  02:57:31  -4.31  -3.29  -632.500957    3      1      
iter:   5  02:59:49  -4.85  -4.34  -632.500742    2      1      
iter:   6  03:02:06  -5.22  -4.62  -632.500607    2      1      
iter:   7  03:04:22  -5.62  -4.75  -632.500756    2      1      
iter:   8  03:06:39  -5.93  -4.64  -632.500635    2      1      
iter:   9  03:08:56  -6.19  -4.88  -632.500598    2      1      
iter:  10  03:11:14  -6.48  -4.92  -632.500654    2      1      
iter:  11  03:13:33  -6.82  -4.87  -632.500690    2      1      
iter:  12  03:15:51  -7.03  -5.08  -632.500627    2      1      
iter:  13  03:18:10  -7.34  -5.03  -632.500685    2      1      
iter:  14  03:20:27  -7.58  -5.23  -632.500659    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243786, -42.958406, 0.294111) |e|*Ang

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

Kinetic:       +212.161170
Potential:     -418.109058
External:        +0.000000
XC:            -438.769896
Entropy (-ST):   -1.445903
Local:          +12.940076
--------------------------
Free energy:   -633.223611
Extrapolated:  -632.500659

Fermi level: -4.57514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48035    0.06207
  0   319     -4.46458    0.05526
  0   320     -4.44697    0.04828
  0   321     -4.38961    0.03005

  1   318     -4.70208    0.34695
  1   319     -4.67784    0.32725
  1   320     -4.66562    0.31641
  1   321     -4.59496    0.24417



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75488
  1 Mo    0.00000   -0.01053   -3.03780
  2 Mo    0.00000   -0.00240    2.35234
  3 O     2.47604    0.00083   -0.42499
  4 O    -2.47604    0.00083   -0.42499
  5 O     0.00000   -0.01871    2.32940
  6 O    -0.00000    0.00116   -3.01661
  7 Mo    0.00000   -0.17477   -0.17061
  8 Mo   -0.00000    0.07636   -0.22700
  9 O     2.61457    0.01993   -0.23765
 10 O    -2.61457    0.01993   -0.23765
 11 O     0.00000   -0.03846    2.20441
 12 O    -0.00000    0.10502    0.10835
 13 Mo    0.00000   -0.04287    0.03244
 14 Mo   -0.00000    0.04698   -0.03586
 15 O     0.00149    0.00044   -0.00145
 16 O    -0.00149    0.00044   -0.00145
 17 O    -0.00000    0.00848    0.01243
 18 O    -0.00000    0.01721    0.03997
 19 Mo    0.00000   -0.03021    0.06101
 20 Mo   -0.00000    0.07458    0.04185
 21 O    -0.05195    0.03977   -0.01921
 22 O     0.05195    0.03977   -0.01921
 23 O     0.00000   -0.17020    0.26073
 24 O     0.00000   -0.00167    0.75523
 25 Mo    0.00000   -0.02156   -3.07705
 26 Mo    0.00000   -0.00228    2.36191
 27 O     2.48166   -0.00042   -0.42585
 28 O    -2.48166   -0.00042   -0.42585
 29 O    -0.00000    0.01143    2.33876
 30 O     0.00000   -0.01520   -2.99979
 31 Mo   -0.00000    0.25631   -0.08217
 32 Mo    0.00000   -0.01063   -0.04610
 33 O     2.61287   -0.02731   -0.25791
 34 O    -2.61287   -0.02731   -0.25791
 35 O    -0.00000    0.03022    2.20172
 36 O     0.00000   -0.00714    0.20245
 37 Mo    0.00000   -0.37190    0.01546
 38 Mo    0.00000   -0.00242    0.01777
 39 O     0.01814   -0.00905    0.02006
 40 O    -0.01814   -0.00905    0.02006
 41 O     0.00000   -0.02126    0.31159
 42 O     0.00000    0.00045   -0.04976
 43 Mo   -0.00000    0.08081   -0.52920
 44 Mo    0.00000   -0.11316   -3.51814
 45 O     0.07096    0.25200    0.66410
 46 O    -0.07096    0.25200    0.66410
 47 O     0.00000   -0.12020    0.26531
 48 O     0.00000   -0.00478    0.74910
 49 Mo   -0.00000    0.02380   -3.06741
 50 Mo   -0.00000    0.00490    2.34469
 51 O     2.47563   -0.00051   -0.42729
 52 O    -2.47563   -0.00051   -0.42729
 53 O    -0.00000    0.01731    2.32451
 54 O    -0.00000    0.00660   -2.99262
 55 Mo    0.00000   -0.03710    0.12873
 56 Mo    0.00000   -0.04867   -0.08649
 57 O     2.60727    0.02256   -0.27010
 58 O    -2.60727    0.02256   -0.27010
 59 O     0.00000   -0.06730    2.43295
 60 O     0.00000   -0.09543    0.09826
 61 Mo   -0.00000    0.39712    0.10431
 62 Mo    0.00000   -0.03179   -0.00791
 63 O     0.00594    0.00905    0.02738
 64 O    -0.00594    0.00905    0.02738
 65 O     0.00000   -0.00053   -0.21633
 66 O    -0.00000    0.01231    0.01565
 67 Mo    0.00000   -0.09055   -0.67447
 68 Mo   -0.00000    0.06301    0.26369
 69 O     0.04202   -0.24376    0.80030
 70 O    -0.04202   -0.24376    0.80030
 71 O    -0.00000    0.30214    0.22210
 72 N    -0.00000    0.00959    0.03463
 73 N     0.00000   -0.04873   -0.03949
 74 O     0.00000   -0.07192    0.04467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.385142   24.747000    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715139   25.842224    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.095532   26.969323    ( 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  03:38:49  -5.51   +inf  -632.501280    3      1      
iter:   2  03:41:07  -4.28  -3.45  -632.606100    3      1      
iter:   3  03:43:25  -4.55  -2.60  -632.500217    3      1      
iter:   4  03:45:44  -5.30  -4.04  -632.501020    2      1      
iter:   5  03:48:01  -5.60  -4.40  -632.500608    2      1      
iter:   6  03:50:18  -6.08  -4.50  -632.500817    2      1      
iter:   7  03:52:35  -6.31  -4.52  -632.500701    2      1      
iter:   8  03:54:52  -6.65  -5.04  -632.500720    2      1      
iter:   9  03:57:09  -6.94  -5.10  -632.500662    2      1      
iter:  10  03:59:28  -7.25  -5.32  -632.500702    2      1      
iter:  11  04:01:46  -7.63  -5.33  -632.500701    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243780, -42.958052, 0.293725) |e|*Ang

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

Kinetic:       +212.198243
Potential:     -418.138344
External:        +0.000000
XC:            -438.777209
Entropy (-ST):   -1.445874
Local:          +12.939546
--------------------------
Free energy:   -633.223638
Extrapolated:  -632.500701

Fermi level: -4.57557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48079    0.06207
  0   319     -4.46498    0.05525
  0   320     -4.44731    0.04825
  0   321     -4.39002    0.03005

  1   318     -4.70256    0.34699
  1   319     -4.67821    0.32721
  1   320     -4.66604    0.31641
  1   321     -4.59531    0.24408



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75488
  1 Mo    0.00000   -0.01052   -3.03785
  2 Mo    0.00000   -0.00240    2.35184
  3 O     2.47590    0.00083   -0.42507
  4 O    -2.47590    0.00083   -0.42507
  5 O     0.00000   -0.01870    2.32953
  6 O    -0.00000    0.00116   -3.01653
  7 Mo    0.00000   -0.17477   -0.17019
  8 Mo   -0.00000    0.07638   -0.22669
  9 O     2.61445    0.01993   -0.23749
 10 O    -2.61445    0.01993   -0.23749
 11 O     0.00000   -0.03847    2.20440
 12 O    -0.00000    0.10506    0.10854
 13 Mo    0.00000   -0.04289    0.03229
 14 Mo   -0.00000    0.04702   -0.03613
 15 O     0.00154    0.00045   -0.00138
 16 O    -0.00154    0.00045   -0.00138
 17 O    -0.00000    0.00808    0.01243
 18 O    -0.00000    0.01721    0.04000
 19 Mo    0.00000   -0.03015    0.06128
 20 Mo   -0.00000    0.07485    0.04060
 21 O    -0.05195    0.03989   -0.01867
 22 O     0.05195    0.03989   -0.01867
 23 O     0.00000   -0.17025    0.26075
 24 O     0.00000   -0.00166    0.75524
 25 Mo    0.00000   -0.02156   -3.07711
 26 Mo    0.00000   -0.00228    2.36140
 27 O     2.48152   -0.00042   -0.42594
 28 O    -2.48152   -0.00042   -0.42594
 29 O    -0.00000    0.01143    2.33882
 30 O     0.00000   -0.01520   -2.99972
 31 Mo   -0.00000    0.25630   -0.08174
 32 Mo    0.00000   -0.01064   -0.04580
 33 O     2.61275   -0.02731   -0.25771
 34 O    -2.61275   -0.02731   -0.25771
 35 O    -0.00000    0.03022    2.20169
 36 O     0.00000   -0.00714    0.20261
 37 Mo    0.00000   -0.37214    0.01512
 38 Mo    0.00000   -0.00240    0.01764
 39 O     0.01816   -0.00905    0.02011
 40 O    -0.01816   -0.00905    0.02011
 41 O     0.00000   -0.02115    0.31014
 42 O     0.00000    0.00041   -0.04949
 43 Mo   -0.00000    0.08081   -0.52892
 44 Mo    0.00000   -0.11127   -3.52284
 45 O     0.07163    0.25185    0.66432
 46 O    -0.07163    0.25185    0.66432
 47 O     0.00000   -0.12031    0.26538
 48 O     0.00000   -0.00478    0.74910
 49 Mo   -0.00000    0.02380   -3.06747
 50 Mo   -0.00000    0.00490    2.34419
 51 O     2.47549   -0.00051   -0.42738
 52 O    -2.47549   -0.00051   -0.42738
 53 O    -0.00000    0.01731    2.32464
 54 O    -0.00000    0.00659   -2.99254
 55 Mo    0.00000   -0.03709    0.12915
 56 Mo    0.00000   -0.04869   -0.08616
 57 O     2.60716    0.02256   -0.26992
 58 O    -2.60716    0.02256   -0.26992
 59 O     0.00000   -0.06730    2.43290
 60 O     0.00000   -0.09545    0.09840
 61 Mo   -0.00000    0.39725    0.10414
 62 Mo    0.00000   -0.03184   -0.00805
 63 O     0.00598    0.00903    0.02745
 64 O    -0.00598    0.00903    0.02745
 65 O     0.00000   -0.00047   -0.21651
 66 O    -0.00000    0.01226    0.01581
 67 Mo    0.00000   -0.09066   -0.67416
 68 Mo   -0.00000    0.06298    0.26440
 69 O     0.04243   -0.24349    0.80088
 70 O    -0.04243   -0.24349    0.80088
 71 O    -0.00000    0.30220    0.22230
 72 N     0.00000    0.00292    0.00727
 73 N     0.00000   -0.03993   -0.00294
 74 O     0.00000   -0.07622    0.03726

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.384905   24.747255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715065   25.842108    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.095910   26.969230    ( 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  04:24:37  -5.09   +inf  -632.510134    3      1      
iter:   2  04:26:58  -3.43  -3.02  -633.198930    2      1      
iter:   3  04:29:18  -3.75  -2.18  -632.501849    3      1      
iter:   4  04:31:36  -4.42  -3.80  -632.500505    2      1      
iter:   5  04:33:55  -4.91  -4.23  -632.501046    2      1      
iter:   6  04:36:13  -5.25  -4.38  -632.500714    2      1      
iter:   7  04:38:29  -5.59  -4.82  -632.500790    2      1      
iter:   8  04:40:47  -5.82  -4.64  -632.500605    2      1      
iter:   9  04:43:05  -6.18  -4.82  -632.500676    2      1      
iter:  10  04:45:23  -6.48  -5.11  -632.500707    2      1      
iter:  11  04:47:43  -6.73  -4.97  -632.500666    2      1      
iter:  12  04:50:01  -7.04  -5.30  -632.500692    2      1      
iter:  13  04:52:19  -7.29  -5.18  -632.500668    2      1      
iter:  14  04:54:30  -7.50  -5.32  -632.500672    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243781, -42.958415, 0.293254) |e|*Ang

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

Kinetic:       +212.213791
Potential:     -418.150907
External:        +0.000000
XC:            -438.780400
Entropy (-ST):   -1.445862
Local:          +12.939776
--------------------------
Free energy:   -633.223603
Extrapolated:  -632.500672

Fermi level: -4.57600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48123    0.06208
  0   319     -4.46544    0.05527
  0   320     -4.44781    0.04827
  0   321     -4.39048    0.03006

  1   318     -4.70294    0.34695
  1   319     -4.67872    0.32728
  1   320     -4.66649    0.31643
  1   321     -4.59580    0.24416



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75483
  1 Mo    0.00000   -0.01053   -3.03797
  2 Mo    0.00000   -0.00241    2.35181
  3 O     2.47597    0.00083   -0.42511
  4 O    -2.47597    0.00083   -0.42511
  5 O     0.00000   -0.01871    2.32956
  6 O    -0.00000    0.00116   -3.01667
  7 Mo    0.00000   -0.17477   -0.17047
  8 Mo   -0.00000    0.07636   -0.22689
  9 O     2.61462    0.01993   -0.23761
 10 O    -2.61462    0.01993   -0.23761
 11 O     0.00000   -0.03847    2.20454
 12 O    -0.00000    0.10501    0.10859
 13 Mo    0.00000   -0.04290    0.03234
 14 Mo   -0.00000    0.04698   -0.03608
 15 O     0.00155    0.00045   -0.00143
 16 O    -0.00155    0.00045   -0.00143
 17 O    -0.00000    0.00831    0.01266
 18 O    -0.00000    0.01721    0.03995
 19 Mo    0.00000   -0.03016    0.06166
 20 Mo   -0.00000    0.07436    0.04172
 21 O    -0.05209    0.03994   -0.01825
 22 O     0.05209    0.03994   -0.01825
 23 O     0.00000   -0.17015    0.26115
 24 O     0.00000   -0.00166    0.75518
 25 Mo    0.00000   -0.02155   -3.07723
 26 Mo    0.00000   -0.00228    2.36138
 27 O     2.48159   -0.00042   -0.42597
 28 O    -2.48159   -0.00042   -0.42597
 29 O    -0.00000    0.01143    2.33888
 30 O     0.00000   -0.01520   -2.99987
 31 Mo   -0.00000    0.25629   -0.08203
 32 Mo    0.00000   -0.01063   -0.04601
 33 O     2.61292   -0.02730   -0.25787
 34 O    -2.61292   -0.02730   -0.25787
 35 O    -0.00000    0.03022    2.20182
 36 O     0.00000   -0.00716    0.20264
 37 Mo    0.00000   -0.37183    0.01532
 38 Mo    0.00000   -0.00237    0.01767
 39 O     0.01821   -0.00904    0.02008
 40 O    -0.01821   -0.00904    0.02008
 41 O     0.00000   -0.02125    0.31264
 42 O     0.00000    0.00049   -0.04961
 43 Mo   -0.00000    0.08084   -0.52837
 44 Mo    0.00000   -0.11178   -3.51575
 45 O     0.07097    0.25189    0.66484
 46 O    -0.07097    0.25189    0.66484
 47 O     0.00000   -0.12027    0.26568
 48 O     0.00000   -0.00478    0.74905
 49 Mo   -0.00000    0.02379   -3.06758
 50 Mo   -0.00000    0.00490    2.34418
 51 O     2.47556   -0.00051   -0.42742
 52 O    -2.47556   -0.00051   -0.42742
 53 O    -0.00000    0.01731    2.32468
 54 O    -0.00000    0.00659   -2.99269
 55 Mo    0.00000   -0.03708    0.12885
 56 Mo    0.00000   -0.04868   -0.08638
 57 O     2.60731    0.02256   -0.27007
 58 O    -2.60731    0.02256   -0.27007
 59 O     0.00000   -0.06729    2.43303
 60 O     0.00000   -0.09542    0.09847
 61 Mo   -0.00000    0.39706    0.10441
 62 Mo    0.00000   -0.03185   -0.00792
 63 O     0.00600    0.00903    0.02743
 64 O    -0.00600    0.00903    0.02743
 65 O     0.00000   -0.00055   -0.21646
 66 O    -0.00000    0.01228    0.01567
 67 Mo    0.00000   -0.09063   -0.67343
 68 Mo   -0.00000    0.06303    0.26503
 69 O     0.04188   -0.24375    0.80060
 70 O    -0.04188   -0.24375    0.80060
 71 O    -0.00000    0.30211    0.22240
 72 N     0.00000   -0.01184   -0.02608
 73 N     0.00000   -0.02493    0.04258
 74 O     0.00000   -0.07888    0.02271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.384653   24.747293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715162   25.842116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.096417   26.969043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:51  -5.84   +inf  -632.499815    2      1      
iter:   2  05:02:12  -5.27  -3.91  -632.513036    3      1      
iter:   3  05:04:30  -5.55  -3.14  -632.501511    2      1      
iter:   4  05:06:48  -5.85  -3.99  -632.500641    2      1      
iter:   5  05:09:07  -6.34  -4.96  -632.500513    2      1      
iter:   6  05:11:25  -6.90  -4.77  -632.500616    2      1      
iter:   7  05:13:41  -7.30  -5.31  -632.500595    2      1      
iter:   8  05:15:58  -7.61  -5.42  -632.500596    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243796, -42.958691, 0.293313) |e|*Ang

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

Kinetic:       +212.203375
Potential:     -418.142352
External:        +0.000000
XC:            -438.778857
Entropy (-ST):   -1.445924
Local:          +12.940199
--------------------------
Free energy:   -633.223558
Extrapolated:  -632.500596

Fermi level: -4.57584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48103    0.06206
  0   319     -4.46532    0.05528
  0   320     -4.44777    0.04832
  0   321     -4.39033    0.03006

  1   318     -4.70271    0.34690
  1   319     -4.67860    0.32731
  1   320     -4.66633    0.31642
  1   321     -4.59573    0.24425



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.75468
  1 Mo    0.00000   -0.01053   -3.03783
  2 Mo    0.00000   -0.00241    2.35196
  3 O     2.47621    0.00083   -0.42501
  4 O    -2.47621    0.00083   -0.42501
  5 O     0.00000   -0.01871    2.33013
  6 O    -0.00000    0.00117   -3.01632
  7 Mo    0.00000   -0.17476   -0.16980
  8 Mo   -0.00000    0.07637   -0.22632
  9 O     2.61466    0.01993   -0.23717
 10 O    -2.61466    0.01993   -0.23717
 11 O     0.00000   -0.03848    2.20456
 12 O    -0.00000    0.10503    0.10880
 13 Mo    0.00000   -0.04292    0.03262
 14 Mo   -0.00000    0.04696   -0.03577
 15 O     0.00143    0.00044   -0.00118
 16 O    -0.00143    0.00044   -0.00118
 17 O    -0.00000    0.00865    0.01230
 18 O    -0.00000    0.01719    0.04000
 19 Mo    0.00000   -0.03013    0.06168
 20 Mo   -0.00000    0.07350    0.04159
 21 O    -0.05198    0.03984   -0.01826
 22 O     0.05198    0.03984   -0.01826
 23 O     0.00000   -0.17024    0.26103
 24 O     0.00000   -0.00166    0.75504
 25 Mo    0.00000   -0.02156   -3.07710
 26 Mo    0.00000   -0.00227    2.36152
 27 O     2.48182   -0.00042   -0.42588
 28 O    -2.48182   -0.00042   -0.42588
 29 O    -0.00000    0.01143    2.33936
 30 O     0.00000   -0.01522   -2.99953
 31 Mo   -0.00000    0.25627   -0.08134
 32 Mo    0.00000   -0.01064   -0.04545
 33 O     2.61298   -0.02731   -0.25740
 34 O    -2.61298   -0.02731   -0.25740
 35 O    -0.00000    0.03022    2.20187
 36 O     0.00000   -0.00713    0.20276
 37 Mo    0.00000   -0.37176    0.01552
 38 Mo    0.00000   -0.00239    0.01803
 39 O     0.01813   -0.00910    0.02029
 40 O    -0.01813   -0.00910    0.02029
 41 O     0.00000   -0.02136    0.31260
 42 O     0.00000    0.00043   -0.04979
 43 Mo   -0.00000    0.08068   -0.52851
 44 Mo    0.00000   -0.11198   -3.51423
 45 O     0.07100    0.25210    0.66459
 46 O    -0.07100    0.25210    0.66459
 47 O     0.00000   -0.12015    0.26551
 48 O     0.00000   -0.00478    0.74890
 49 Mo   -0.00000    0.02380   -3.06745
 50 Mo   -0.00000    0.00490    2.34430
 51 O     2.47579   -0.00051   -0.42732
 52 O    -2.47579   -0.00051   -0.42732
 53 O    -0.00000    0.01731    2.32525
 54 O    -0.00000    0.00659   -2.99235
 55 Mo    0.00000   -0.03707    0.12954
 56 Mo    0.00000   -0.04867   -0.08582
 57 O     2.60736    0.02256   -0.26962
 58 O    -2.60736    0.02256   -0.26962
 59 O     0.00000   -0.06728    2.43304
 60 O     0.00000   -0.09550    0.09870
 61 Mo   -0.00000    0.39702    0.10466
 62 Mo    0.00000   -0.03181   -0.00777
 63 O     0.00591    0.00910    0.02761
 64 O    -0.00591    0.00910    0.02761
 65 O     0.00000   -0.00066   -0.21654
 66 O    -0.00000    0.01231    0.01558
 67 Mo    0.00000   -0.09049   -0.67358
 68 Mo   -0.00000    0.06321    0.26458
 69 O     0.04191   -0.24387    0.80033
 70 O    -0.04191   -0.24387    0.80033
 71 O    -0.00000    0.30217    0.22234
 72 N     0.00000   -0.01289   -0.02346
 73 N     0.00000   -0.02208    0.03998
 74 O     0.00000   -0.07496    0.02017

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.383923   24.747444    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715298   25.842213    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.097476   26.968613    ( 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  05:37:09  -5.15   +inf  -632.506189    2      1      
iter:   2  05:39:29  -4.03  -3.31  -632.660887    3      1      
iter:   3  05:41:48  -4.19  -2.46  -632.501903    3      1      
iter:   4  05:44:08  -5.02  -3.88  -632.500632    2      1      
iter:   5  05:46:28  -5.50  -4.68  -632.500517    2      1      
iter:   6  05:48:48  -5.71  -4.62  -632.500544    2      1      
iter:   7  05:51:07  -6.15  -4.76  -632.500540    2      1      
iter:   8  05:53:26  -6.47  -5.22  -632.500504    2      1      
iter:   9  05:55:48  -6.72  -5.19  -632.500572    2      1      
iter:  10  05:58:11  -6.98  -5.05  -632.500525    2      1      
iter:  11  06:00:33  -7.43  -5.04  -632.500481    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243793, -42.959098, 0.293601) |e|*Ang

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

Kinetic:       +212.194468
Potential:     -418.135382
External:        +0.000000
XC:            -438.777251
Entropy (-ST):   -1.445969
Local:          +12.940667
--------------------------
Free energy:   -633.223466
Extrapolated:  -632.500481

Fermi level: -4.57536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48052    0.06205
  0   319     -4.46491    0.05531
  0   320     -4.44745    0.04838
  0   321     -4.38991    0.03008

  1   318     -4.70213    0.34683
  1   319     -4.67823    0.32741
  1   320     -4.66587    0.31645
  1   321     -4.59540    0.24442



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75457
  1 Mo    0.00000   -0.01053   -3.03799
  2 Mo    0.00000   -0.00241    2.35199
  3 O     2.47647    0.00083   -0.42520
  4 O    -2.47647    0.00083   -0.42520
  5 O     0.00000   -0.01870    2.32990
  6 O    -0.00000    0.00118   -3.01665
  7 Mo    0.00000   -0.17474   -0.17011
  8 Mo   -0.00000    0.07637   -0.22654
  9 O     2.61478    0.01992   -0.23743
 10 O    -2.61478    0.01992   -0.23743
 11 O     0.00000   -0.03848    2.20420
 12 O    -0.00000    0.10503    0.10837
 13 Mo    0.00000   -0.04308    0.03260
 14 Mo   -0.00000    0.04695   -0.03577
 15 O     0.00149    0.00045   -0.00121
 16 O    -0.00149    0.00045   -0.00121
 17 O    -0.00000    0.00932    0.01250
 18 O    -0.00000    0.01724    0.04023
 19 Mo    0.00000   -0.03010    0.06221
 20 Mo   -0.00000    0.07241    0.04215
 21 O    -0.05224    0.03982   -0.01818
 22 O     0.05224    0.03982   -0.01818
 23 O     0.00000   -0.17018    0.26080
 24 O     0.00000   -0.00166    0.75493
 25 Mo    0.00000   -0.02156   -3.07729
 26 Mo    0.00000   -0.00227    2.36156
 27 O     2.48209   -0.00042   -0.42606
 28 O    -2.48209   -0.00042   -0.42606
 29 O    -0.00000    0.01143    2.33917
 30 O     0.00000   -0.01519   -2.99983
 31 Mo   -0.00000    0.25626   -0.08162
 32 Mo    0.00000   -0.01065   -0.04565
 33 O     2.61310   -0.02730   -0.25769
 34 O    -2.61310   -0.02730   -0.25769
 35 O    -0.00000    0.03023    2.20159
 36 O     0.00000   -0.00715    0.20226
 37 Mo    0.00000   -0.37133    0.01566
 38 Mo    0.00000   -0.00231    0.01803
 39 O     0.01818   -0.00910    0.02026
 40 O    -0.01818   -0.00910    0.02026
 41 O     0.00000   -0.02146    0.31586
 42 O     0.00000    0.00048   -0.04962
 43 Mo   -0.00000    0.08065   -0.52794
 44 Mo    0.00000   -0.11270   -3.50585
 45 O     0.06990    0.25262    0.66447
 46 O    -0.06990    0.25262    0.66447
 47 O     0.00000   -0.12003    0.26546
 48 O     0.00000   -0.00478    0.74878
 49 Mo   -0.00000    0.02381   -3.06763
 50 Mo   -0.00000    0.00490    2.34433
 51 O     2.47606   -0.00051   -0.42751
 52 O    -2.47606   -0.00051   -0.42751
 53 O    -0.00000    0.01731    2.32504
 54 O    -0.00000    0.00655   -2.99265
 55 Mo    0.00000   -0.03708    0.12929
 56 Mo    0.00000   -0.04865   -0.08603
 57 O     2.60748    0.02256   -0.26989
 58 O    -2.60748    0.02256   -0.26989
 59 O     0.00000   -0.06731    2.43273
 60 O     0.00000   -0.09552    0.09830
 61 Mo   -0.00000    0.39689    0.10487
 62 Mo    0.00000   -0.03188   -0.00792
 63 O     0.00598    0.00911    0.02756
 64 O    -0.00598    0.00911    0.02756
 65 O     0.00000   -0.00100   -0.21639
 66 O    -0.00000    0.01230    0.01560
 67 Mo    0.00000   -0.09033   -0.67302
 68 Mo   -0.00000    0.06337    0.26414
 69 O     0.04114   -0.24455    0.79966
 70 O    -0.04114   -0.24455    0.79966
 71 O    -0.00000    0.30205    0.22227
 72 N     0.00000   -0.00770   -0.00296
 73 N     0.00000   -0.03325    0.00681
 74 O     0.00000   -0.07064    0.03183

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.382817   24.747718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715419   25.842170    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.098990   26.968034    ( 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  06:20:55  -4.47   +inf  -632.556932    3      1      
iter:   2  06:23:14  -2.90  -2.74  -634.711758    3      1      
iter:   3  06:25:35  -3.09  -1.92  -632.547539    4      1      
iter:   4  06:27:54  -3.82  -2.82  -632.503503    3      1      
iter:   5  06:30:12  -4.48  -3.65  -632.502145    3      1      
iter:   6  06:32:31  -4.63  -3.58  -632.500871    3      1      
iter:   7  06:34:51  -4.97  -4.31  -632.500622    2      1      
iter:   8  06:37:14  -5.25  -4.48  -632.500373    2      1      
iter:   9  06:39:36  -5.59  -4.68  -632.500605    2      1      
iter:  10  06:41:57  -5.91  -4.57  -632.500347    2      1      
iter:  11  06:44:15  -6.16  -4.82  -632.500374    2      1      
iter:  12  06:46:34  -6.52  -5.00  -632.500370    2      1      
iter:  13  06:48:52  -6.74  -4.81  -632.500362    2      1      
iter:  14  06:51:09  -6.96  -5.02  -632.500383    2      1      
iter:  15  06:53:26  -7.24  -5.37  -632.500336    2      1      
iter:  16  06:55:35  -7.46  -5.07  -632.500361    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243791, -42.959822, 0.294186) |e|*Ang

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

Kinetic:       +212.190616
Potential:     -418.131777
External:        +0.000000
XC:            -438.776345
Entropy (-ST):   -1.445941
Local:          +12.940115
--------------------------
Free energy:   -633.223331
Extrapolated:  -632.500361

Fermi level: -4.57495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48013    0.06206
  0   319     -4.46444    0.05528
  0   320     -4.44689    0.04832
  0   321     -4.38946    0.03007

  1   318     -4.70180    0.34689
  1   319     -4.67773    0.32733
  1   320     -4.66544    0.31643
  1   321     -4.59487    0.24429



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75457
  1 Mo    0.00000   -0.01053   -3.03790
  2 Mo    0.00000   -0.00241    2.35184
  3 O     2.47605    0.00083   -0.42510
  4 O    -2.47605    0.00083   -0.42510
  5 O     0.00000   -0.01868    2.33001
  6 O    -0.00000    0.00117   -3.01670
  7 Mo    0.00000   -0.17478   -0.17000
  8 Mo   -0.00000    0.07636   -0.22647
  9 O     2.61463    0.01992   -0.23753
 10 O    -2.61463    0.01992   -0.23753
 11 O     0.00000   -0.03846    2.20438
 12 O    -0.00000    0.10506    0.10838
 13 Mo    0.00000   -0.04324    0.03277
 14 Mo   -0.00000    0.04697   -0.03561
 15 O     0.00141    0.00049   -0.00120
 16 O    -0.00141    0.00049   -0.00120
 17 O    -0.00000    0.01015    0.01278
 18 O    -0.00000    0.01733    0.04030
 19 Mo    0.00000   -0.02983    0.06196
 20 Mo   -0.00000    0.07039    0.04107
 21 O    -0.05249    0.03989   -0.01833
 22 O     0.05249    0.03989   -0.01833
 23 O     0.00000   -0.17024    0.26099
 24 O     0.00000   -0.00167    0.75493
 25 Mo    0.00000   -0.02157   -3.07720
 26 Mo    0.00000   -0.00227    2.36139
 27 O     2.48167   -0.00042   -0.42596
 28 O    -2.48167   -0.00042   -0.42596
 29 O    -0.00000    0.01142    2.33925
 30 O     0.00000   -0.01520   -2.99987
 31 Mo   -0.00000    0.25630   -0.08148
 32 Mo    0.00000   -0.01065   -0.04557
 33 O     2.61296   -0.02731   -0.25776
 34 O    -2.61296   -0.02731   -0.25776
 35 O    -0.00000    0.03024    2.20183
 36 O     0.00000   -0.00712    0.20234
 37 Mo    0.00000   -0.37139    0.01573
 38 Mo    0.00000   -0.00222    0.01808
 39 O     0.01809   -0.00910    0.02033
 40 O    -0.01809   -0.00910    0.02033
 41 O     0.00000   -0.02156    0.31316
 42 O     0.00000    0.00055   -0.04939
 43 Mo   -0.00000    0.08089   -0.52821
 44 Mo    0.00000   -0.11216   -3.51289
 45 O     0.07009    0.25227    0.66511
 46 O    -0.07009    0.25227    0.66511
 47 O     0.00000   -0.12033    0.26563
 48 O     0.00000   -0.00479    0.74877
 49 Mo   -0.00000    0.02381   -3.06754
 50 Mo   -0.00000    0.00491    2.34417
 51 O     2.47564   -0.00051   -0.42741
 52 O    -2.47564   -0.00051   -0.42741
 53 O    -0.00000    0.01729    2.32517
 54 O    -0.00000    0.00656   -2.99270
 55 Mo    0.00000   -0.03709    0.12948
 56 Mo    0.00000   -0.04863   -0.08597
 57 O     2.60734    0.02257   -0.26996
 58 O    -2.60734    0.02257   -0.26996
 59 O     0.00000   -0.06732    2.43284
 60 O     0.00000   -0.09552    0.09838
 61 Mo   -0.00000    0.39724    0.10507
 62 Mo    0.00000   -0.03194   -0.00786
 63 O     0.00591    0.00907    0.02756
 64 O    -0.00591    0.00907    0.02756
 65 O     0.00000   -0.00120   -0.21664
 66 O    -0.00000    0.01228    0.01563
 67 Mo    0.00000   -0.09069   -0.67349
 68 Mo   -0.00000    0.06318    0.26337
 69 O     0.04136   -0.24447    0.80026
 70 O    -0.04136   -0.24447    0.80026
 71 O    -0.00000    0.30218    0.22256
 72 N     0.00000   -0.00325    0.00386
 73 N     0.00000   -0.03901   -0.00775
 74 O     0.00000   -0.07008    0.03874

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.378850   24.748666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715735   25.841912    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.104115   26.966142    ( 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  07:11:04  -3.87   +inf  -632.511667    3      1      
iter:   2  07:13:22  -3.60  -3.11  -632.907049    3      1      
iter:   3  07:15:40  -3.86  -2.27  -632.506200    3      1      
iter:   4  07:18:00  -4.62  -3.39  -632.500573    3      1      
iter:   5  07:20:21  -5.13  -4.20  -632.500092    2      1      
iter:   6  07:22:40  -5.33  -4.25  -632.500077    2      1      
iter:   7  07:24:57  -5.67  -4.46  -632.500067    2      1      
iter:   8  07:27:16  -5.90  -4.65  -632.499887    2      1      
iter:   9  07:29:33  -6.11  -4.69  -632.500051    2      1      
iter:  10  07:31:49  -6.35  -4.66  -632.499923    2      1      
iter:  11  07:34:06  -6.82  -4.61  -632.499891    2      1      
iter:  12  07:36:23  -7.04  -4.74  -632.499889    2      1      
iter:  13  07:38:41  -7.19  -4.90  -632.499969    2      1      
iter:  14  07:40:59  -7.62  -5.01  -632.499873    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243792, -42.962321, 0.294702) |e|*Ang

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

Kinetic:       +212.168417
Potential:     -418.116187
External:        +0.000000
XC:            -438.769568
Entropy (-ST):   -1.446026
Local:          +12.940478
--------------------------
Free energy:   -633.222886
Extrapolated:  -632.499873

Fermi level: -4.57429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47940    0.06202
  0   319     -4.46382    0.05530
  0   320     -4.44640    0.04839
  0   321     -4.38883    0.03007

  1   318     -4.70106    0.34682
  1   319     -4.67710    0.32735
  1   320     -4.66476    0.31641
  1   321     -4.59434    0.24442



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.75440
  1 Mo    0.00000   -0.01054   -3.03746
  2 Mo    0.00000   -0.00242    2.35236
  3 O     2.47657    0.00083   -0.42500
  4 O    -2.47657    0.00083   -0.42500
  5 O     0.00000   -0.01868    2.33035
  6 O    -0.00000    0.00118   -3.01624
  7 Mo    0.00000   -0.17477   -0.16959
  8 Mo   -0.00000    0.07640   -0.22612
  9 O     2.61464    0.01992   -0.23723
 10 O    -2.61464    0.01992   -0.23723
 11 O     0.00000   -0.03847    2.20454
 12 O    -0.00000    0.10514    0.10855
 13 Mo    0.00000   -0.04348    0.03339
 14 Mo   -0.00000    0.04691   -0.03547
 15 O     0.00135    0.00048   -0.00102
 16 O    -0.00135    0.00048   -0.00102
 17 O    -0.00000    0.01288    0.01370
 18 O    -0.00000    0.01727    0.04028
 19 Mo    0.00000   -0.02986    0.06174
 20 Mo   -0.00000    0.06497    0.04116
 21 O    -0.05300    0.03984   -0.01925
 22 O     0.05300    0.03984   -0.01925
 23 O     0.00000   -0.17025    0.26071
 24 O     0.00000   -0.00167    0.75478
 25 Mo    0.00000   -0.02157   -3.07679
 26 Mo    0.00000   -0.00226    2.36191
 27 O     2.48219   -0.00042   -0.42586
 28 O    -2.48219   -0.00042   -0.42586
 29 O    -0.00000    0.01141    2.33955
 30 O     0.00000   -0.01522   -2.99940
 31 Mo   -0.00000    0.25629   -0.08108
 32 Mo    0.00000   -0.01066   -0.04513
 33 O     2.61302   -0.02733   -0.25749
 34 O    -2.61302   -0.02733   -0.25749
 35 O    -0.00000    0.03024    2.20187
 36 O     0.00000   -0.00718    0.20237
 37 Mo    0.00000   -0.37124    0.01597
 38 Mo    0.00000   -0.00224    0.01835
 39 O     0.01802   -0.00914    0.02060
 40 O    -0.01802   -0.00914    0.02060
 41 O     0.00000   -0.02223    0.31316
 42 O     0.00000    0.00045   -0.04953
 43 Mo   -0.00000    0.08087   -0.52879
 44 Mo    0.00000   -0.11448   -3.50994
 45 O     0.06872    0.25113    0.66675
 46 O    -0.06872    0.25113    0.66675
 47 O     0.00000   -0.12016    0.26533
 48 O     0.00000   -0.00478    0.74860
 49 Mo   -0.00000    0.02383   -3.06712
 50 Mo   -0.00000    0.00490    2.34467
 51 O     2.47615   -0.00051   -0.42731
 52 O    -2.47615   -0.00051   -0.42731
 53 O    -0.00000    0.01730    2.32552
 54 O    -0.00000    0.00655   -2.99223
 55 Mo    0.00000   -0.03708    0.12984
 56 Mo    0.00000   -0.04865   -0.08581
 57 O     2.60736    0.02259   -0.26967
 58 O    -2.60736    0.02259   -0.26967
 59 O     0.00000   -0.06734    2.43298
 60 O     0.00000   -0.09538    0.09891
 61 Mo   -0.00000    0.39790    0.10549
 62 Mo    0.00000   -0.03187   -0.00772
 63 O     0.00586    0.00911    0.02769
 64 O    -0.00586    0.00911    0.02769
 65 O     0.00000   -0.00194   -0.21651
 66 O    -0.00000    0.01242    0.01592
 67 Mo    0.00000   -0.09051   -0.67379
 68 Mo   -0.00000    0.06240    0.26027
 69 O     0.04121   -0.24446    0.80009
 70 O    -0.04121   -0.24446    0.80009
 71 O    -0.00000    0.30217    0.22216
 72 N    -0.00000    0.03129    0.00108
 73 N     0.00000   -0.04617   -0.01490
 74 O     0.00000   -0.08430    0.03015

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.374825   24.749509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.716066   25.841668    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.108767   26.964091    ( 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  08:17:55  -3.88   +inf  -632.538263    2      1      
iter:   2  08:20:14  -3.08  -2.83  -633.973673    3      1      
iter:   3  08:22:31  -3.34  -2.00  -632.515854    3      1      
iter:   4  08:24:50  -4.13  -3.10  -632.500839    3      1      
iter:   5  08:27:12  -4.69  -3.85  -632.500243    3      1      
iter:   6  08:29:31  -4.85  -3.78  -632.499766    2      1      
iter:   7  08:31:48  -5.20  -4.42  -632.499638    2      1      
iter:   8  08:34:07  -5.46  -4.53  -632.499436    2      1      
iter:   9  08:36:24  -5.75  -4.70  -632.499365    2      1      
iter:  10  08:38:41  -6.01  -4.85  -632.499700    2      1      
iter:  11  08:40:58  -6.53  -4.43  -632.499320    2      1      
iter:  12  08:43:15  -6.61  -4.41  -632.499412    2      1      
iter:  13  08:45:32  -6.88  -5.02  -632.499435    2      1      
iter:  14  08:47:50  -7.06  -5.14  -632.499424    2      1      
iter:  15  08:50:09  -7.42  -5.19  -632.499387    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243782, -42.965142, 0.296218) |e|*Ang

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

Kinetic:       +212.151769
Potential:     -418.103913
External:        +0.000000
XC:            -438.765224
Entropy (-ST):   -1.446018
Local:          +12.940991
--------------------------
Free energy:   -633.222396
Extrapolated:  -632.499387

Fermi level: -4.57290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47804    0.06204
  0   319     -4.46241    0.05529
  0   320     -4.44494    0.04836
  0   321     -4.38745    0.03007

  1   318     -4.69969    0.34683
  1   319     -4.67572    0.32736
  1   320     -4.66339    0.31642
  1   321     -4.59291    0.24437



Forces in eV/Ang:
  0 O    -0.00000    0.00754    0.75443
  1 Mo    0.00000   -0.01054   -3.03761
  2 Mo    0.00000   -0.00242    2.35204
  3 O     2.47631    0.00083   -0.42508
  4 O    -2.47631    0.00083   -0.42508
  5 O     0.00000   -0.01866    2.33022
  6 O    -0.00000    0.00118   -3.01671
  7 Mo    0.00000   -0.17480   -0.16990
  8 Mo   -0.00000    0.07640   -0.22619
  9 O     2.61466    0.01991   -0.23740
 10 O    -2.61466    0.01991   -0.23740
 11 O     0.00000   -0.03847    2.20443
 12 O    -0.00000    0.10511    0.10825
 13 Mo    0.00000   -0.04388    0.03377
 14 Mo   -0.00000    0.04697   -0.03539
 15 O     0.00139    0.00051   -0.00109
 16 O    -0.00139    0.00051   -0.00109
 17 O    -0.00000    0.01577    0.01478
 18 O    -0.00000    0.01734    0.04039
 19 Mo    0.00000   -0.02936    0.06226
 20 Mo   -0.00000    0.05500    0.03940
 21 O    -0.05422    0.03983   -0.01898
 22 O     0.05422    0.03983   -0.01898
 23 O     0.00000   -0.17023    0.26090
 24 O     0.00000   -0.00167    0.75482
 25 Mo    0.00000   -0.02159   -3.07697
 26 Mo    0.00000   -0.00226    2.36158
 27 O     2.48193   -0.00042   -0.42594
 28 O    -2.48193   -0.00042   -0.42594
 29 O    -0.00000    0.01140    2.33940
 30 O     0.00000   -0.01523   -2.99988
 31 Mo   -0.00000    0.25633   -0.08136
 32 Mo    0.00000   -0.01068   -0.04512
 33 O     2.61307   -0.02734   -0.25767
 34 O    -2.61307   -0.02734   -0.25767
 35 O    -0.00000    0.03023    2.20195
 36 O     0.00000   -0.00720    0.20201
 37 Mo    0.00000   -0.37103    0.01579
 38 Mo    0.00000   -0.00216    0.01831
 39 O     0.01800   -0.00912    0.02066
 40 O    -0.01800   -0.00912    0.02066
 41 O     0.00000   -0.02292    0.31291
 42 O     0.00000    0.00043   -0.04945
 43 Mo   -0.00000    0.08102   -0.52891
 44 Mo    0.00000   -0.11186   -3.50914
 45 O     0.06815    0.25069    0.66789
 46 O    -0.06815    0.25069    0.66789
 47 O     0.00000   -0.12040    0.26560
 48 O     0.00000   -0.00479    0.74862
 49 Mo   -0.00000    0.02386   -3.06729
 50 Mo   -0.00000    0.00491    2.34436
 51 O     2.47589   -0.00051   -0.42739
 52 O    -2.47589   -0.00051   -0.42739
 53 O    -0.00000    0.01729    2.32542
 54 O    -0.00000    0.00655   -2.99272
 55 Mo    0.00000   -0.03708    0.12966
 56 Mo    0.00000   -0.04863   -0.08596
 57 O     2.60739    0.02261   -0.26984
 58 O    -2.60739    0.02261   -0.26984
 59 O     0.00000   -0.06734    2.43305
 60 O     0.00000   -0.09522    0.09891
 61 Mo   -0.00000    0.39865    0.10562
 62 Mo    0.00000   -0.03199   -0.00776
 63 O     0.00582    0.00905    0.02764
 64 O    -0.00582    0.00905    0.02764
 65 O     0.00000   -0.00281   -0.21651
 66 O    -0.00000    0.01252    0.01588
 67 Mo    0.00000   -0.09084   -0.67377
 68 Mo   -0.00000    0.06340    0.26028
 69 O     0.04063   -0.24470    0.80051
 70 O    -0.04063   -0.24470    0.80051
 71 O    -0.00000    0.30224    0.22244
 72 N    -0.00000    0.05112    0.02282
 73 N     0.00000   -0.05239   -0.05986
 74 O     0.00000   -0.07007    0.03937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON     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    1.370376   24.750537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715926   25.841381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.112850   26.962309    ( 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  09:19:53  -3.92   +inf  -632.529069    3      1      
iter:   2  09:22:13  -3.18  -2.89  -633.650029    3      1      
iter:   3  09:24:31  -3.41  -2.06  -632.517853    3      1      
iter:   4  09:26:49  -4.17  -3.07  -632.500455    3      1      
iter:   5  09:29:11  -4.76  -3.91  -632.499519    3      1      
iter:   6  09:31:33  -4.93  -3.86  -632.499190    2      1      
iter:   7  09:33:51  -5.27  -4.45  -632.499026    2      1      
iter:   8  09:36:09  -5.55  -4.60  -632.498855    2      1      
iter:   9  09:38:28  -5.81  -4.75  -632.498606    2      1      
iter:  10  09:40:46  -6.15  -4.53  -632.498912    2      1      
iter:  11  09:43:02  -6.39  -4.71  -632.498896    2      1      
iter:  12  09:45:18  -6.82  -4.95  -632.498780    2      1      
iter:  13  09:47:35  -6.95  -4.60  -632.498833    2      1      
iter:  14  09:49:53  -7.12  -5.12  -632.498899    2      1      
iter:  15  09:52:11  -7.46  -4.89  -632.498760    1      1      

Converged after 15 iterations.

Dipole moment: (-59.243786, -42.968353, 0.297066) |e|*Ang

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

Kinetic:       +212.135853
Potential:     -418.092404
External:        +0.000000
XC:            -438.760293
Entropy (-ST):   -1.446124
Local:          +12.941145
--------------------------
Free energy:   -633.221822
Extrapolated:  -632.498760

Fermi level: -4.57192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47694    0.06198
  0   319     -4.46145    0.05530
  0   320     -4.44412    0.04842
  0   321     -4.38648    0.03008

  1   318     -4.69861    0.34676
  1   319     -4.67471    0.32734
  1   320     -4.66236    0.31638
  1   321     -4.59204    0.24451



Forces in eV/Ang:
  0 O    -0.00000    0.00754    0.75417
  1 Mo    0.00000   -0.01055   -3.03704
  2 Mo    0.00000   -0.00243    2.35277
  3 O     2.47680    0.00083   -0.42490
  4 O    -2.47680    0.00083   -0.42490
  5 O     0.00000   -0.01865    2.33065
  6 O    -0.00000    0.00118   -3.01595
  7 Mo    0.00000   -0.17477   -0.16942
  8 Mo   -0.00000    0.07645   -0.22592
  9 O     2.61455    0.01991   -0.23724
 10 O    -2.61455    0.01991   -0.23724
 11 O     0.00000   -0.03847    2.20459
 12 O    -0.00000    0.10515    0.10823
 13 Mo    0.00000   -0.04416    0.03397
 14 Mo   -0.00000    0.04688   -0.03563
 15 O     0.00123    0.00052   -0.00113
 16 O    -0.00123    0.00052   -0.00113
 17 O    -0.00000    0.01867    0.01528
 18 O    -0.00000    0.01733    0.04016
 19 Mo    0.00000   -0.02915    0.06247
 20 Mo   -0.00000    0.04800    0.03920
 21 O    -0.05485    0.03985   -0.01935
 22 O     0.05485    0.03985   -0.01935
 23 O     0.00000   -0.17028    0.26120
 24 O     0.00000   -0.00167    0.75457
 25 Mo    0.00000   -0.02159   -3.07641
 26 Mo    0.00000   -0.00225    2.36231
 27 O     2.48242   -0.00042   -0.42576
 28 O    -2.48242   -0.00042   -0.42576
 29 O    -0.00000    0.01139    2.33980
 30 O     0.00000   -0.01527   -2.99909
 31 Mo   -0.00000    0.25631   -0.08089
 32 Mo    0.00000   -0.01071   -0.04476
 33 O     2.61300   -0.02736   -0.25754
 34 O    -2.61300   -0.02736   -0.25754
 35 O    -0.00000    0.03025    2.20194
 36 O     0.00000   -0.00725    0.20192
 37 Mo    0.00000   -0.37078    0.01574
 38 Mo    0.00000   -0.00208    0.01833
 39 O     0.01786   -0.00917    0.02069
 40 O    -0.01786   -0.00917    0.02069
 41 O     0.00000   -0.02352    0.31186
 42 O     0.00000    0.00047   -0.04961
 43 Mo   -0.00000    0.08117   -0.52917
 44 Mo    0.00000   -0.11271   -3.50909
 45 O     0.06703    0.24970    0.66993
 46 O    -0.06703    0.24970    0.66993
 47 O     0.00000   -0.12055    0.26574
 48 O     0.00000   -0.00479    0.74835
 49 Mo   -0.00000    0.02388   -3.06672
 50 Mo   -0.00000    0.00491    2.34507
 51 O     2.47638   -0.00051   -0.42721
 52 O    -2.47638   -0.00051   -0.42721
 53 O    -0.00000    0.01728    2.32586
 54 O    -0.00000    0.00656   -2.99192
 55 Mo    0.00000   -0.03708    0.13007
 56 Mo    0.00000   -0.04864   -0.08591
 57 O     2.60729    0.02263   -0.26970
 58 O    -2.60729    0.02263   -0.26970
 59 O     0.00000   -0.06737    2.43306
 60 O     0.00000   -0.09507    0.09919
 61 Mo   -0.00000    0.39931    0.10596
 62 Mo    0.00000   -0.03196   -0.00787
 63 O     0.00567    0.00908    0.02752
 64 O    -0.00567    0.00908    0.02752
 65 O     0.00000   -0.00370   -0.21685
 66 O    -0.00000    0.01257    0.01588
 67 Mo    0.00000   -0.09095   -0.67386
 68 Mo   -0.00000    0.06306    0.25806
 69 O     0.04051   -0.24475    0.80058
 70 O    -0.04051   -0.24475    0.80058
 71 O    -0.00000    0.30231    0.22257
 72 N    -0.00000    0.10235    0.01493
 73 N     0.00000   -0.04963   -0.06301
 74 O     0.00000   -0.07336    0.03606

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         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    1.368294   24.751106    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715882   25.840950    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.116593   26.960345    ( 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  10:22:03  -4.08   +inf  -632.540179    3      1      
iter:   2  10:24:22  -3.07  -2.83  -633.996611    3      1      
iter:   3  10:26:40  -3.32  -2.00  -632.507546    3      1      
iter:   4  10:28:59  -4.21  -3.31  -632.498984    3      1      
iter:   5  10:31:19  -4.64  -3.86  -632.499307    3      1      
iter:   6  10:33:36  -4.89  -3.93  -632.498867    3      1      
iter:   7  10:35:53  -5.23  -4.37  -632.498662    2      1      
iter:   8  10:38:10  -5.48  -4.54  -632.498409    2      1      
iter:   9  10:40:27  -5.82  -4.79  -632.498293    2      1      
iter:  10  10:42:43  -6.06  -4.73  -632.498564    2      1      
iter:  11  10:45:01  -6.40  -4.53  -632.498314    2      1      
iter:  12  10:47:19  -6.69  -4.87  -632.498403    2      1      
iter:  13  10:49:38  -6.92  -4.97  -632.498356    2      1      
iter:  14  10:51:56  -7.13  -5.14  -632.498364    2      1      
iter:  15  10:54:13  -7.31  -5.22  -632.498364    2      1      
iter:  16  10:56:32  -7.60  -5.28  -632.498357    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243763, -42.970139, 0.297686) |e|*Ang

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

Kinetic:       +212.204639
Potential:     -418.149359
External:        +0.000000
XC:            -438.772212
Entropy (-ST):   -1.445980
Local:          +12.941565
--------------------------
Free energy:   -633.221347
Extrapolated:  -632.498357

Fermi level: -4.57151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47662    0.06202
  0   319     -4.46097    0.05527
  0   320     -4.44347    0.04833
  0   321     -4.38604    0.03007

  1   318     -4.69834    0.34686
  1   319     -4.67424    0.32729
  1   320     -4.66196    0.31639
  1   321     -4.59147    0.24433



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75451
  1 Mo    0.00000   -0.01055   -3.03741
  2 Mo    0.00000   -0.00243    2.35197
  3 O     2.47622    0.00083   -0.42505
  4 O    -2.47622    0.00083   -0.42505
  5 O     0.00000   -0.01864    2.32998
  6 O    -0.00000    0.00117   -3.01647
  7 Mo    0.00000   -0.17477   -0.16998
  8 Mo   -0.00000    0.07646   -0.22605
  9 O     2.61450    0.01990   -0.23738
 10 O    -2.61450    0.01990   -0.23738
 11 O     0.00000   -0.03848    2.20419
 12 O    -0.00000    0.10524    0.10783
 13 Mo    0.00000   -0.04435    0.03355
 14 Mo   -0.00000    0.04686   -0.03600
 15 O     0.00142    0.00059   -0.00131
 16 O    -0.00142    0.00059   -0.00131
 17 O    -0.00000    0.02042    0.01602
 18 O    -0.00000    0.01712    0.04007
 19 Mo    0.00000   -0.02966    0.06260
 20 Mo   -0.00000    0.03943    0.03693
 21 O    -0.05564    0.04012   -0.01849
 22 O     0.05564    0.04012   -0.01849
 23 O     0.00000   -0.17042    0.26167
 24 O     0.00000   -0.00167    0.75491
 25 Mo    0.00000   -0.02161   -3.07678
 26 Mo    0.00000   -0.00224    2.36154
 27 O     2.48183   -0.00042   -0.42592
 28 O    -2.48183   -0.00042   -0.42592
 29 O    -0.00000    0.01139    2.33919
 30 O     0.00000   -0.01524   -2.99961
 31 Mo   -0.00000    0.25630   -0.08147
 32 Mo    0.00000   -0.01070   -0.04483
 33 O     2.61296   -0.02736   -0.25768
 34 O    -2.61296   -0.02736   -0.25768
 35 O    -0.00000    0.03021    2.20157
 36 O     0.00000   -0.00732    0.20161
 37 Mo    0.00000   -0.37064    0.01489
 38 Mo    0.00000   -0.00217    0.01787
 39 O     0.01808   -0.00920    0.02055
 40 O    -0.01808   -0.00920    0.02055
 41 O     0.00000   -0.02405    0.31145
 42 O     0.00000    0.00050   -0.04953
 43 Mo   -0.00000    0.08161   -0.52975
 44 Mo    0.00000   -0.10872   -3.50847
 45 O     0.06782    0.24911    0.67056
 46 O    -0.06782    0.24911    0.67056
 47 O     0.00000   -0.12059    0.26575
 48 O     0.00000   -0.00479    0.74867
 49 Mo   -0.00000    0.02390   -3.06709
 50 Mo   -0.00000    0.00490    2.34430
 51 O     2.47579   -0.00051   -0.42736
 52 O    -2.47579   -0.00051   -0.42736
 53 O    -0.00000    0.01727    2.32520
 54 O    -0.00000    0.00655   -2.99243
 55 Mo    0.00000   -0.03706    0.12951
 56 Mo    0.00000   -0.04867   -0.08613
 57 O     2.60724    0.02263   -0.26985
 58 O    -2.60724    0.02263   -0.26985
 59 O     0.00000   -0.06731    2.43277
 60 O     0.00000   -0.09499    0.09896
 61 Mo   -0.00000    0.39954    0.10539
 62 Mo    0.00000   -0.03186   -0.00813
 63 O     0.00594    0.00902    0.02740
 64 O    -0.00594    0.00902    0.02740
 65 O     0.00000   -0.00423   -0.21737
 66 O    -0.00000    0.01266    0.01614
 67 Mo    0.00000   -0.09071   -0.67376
 68 Mo   -0.00000    0.06460    0.26026
 69 O     0.04095   -0.24460    0.80085
 70 O    -0.04095   -0.24460    0.80085
 71 O    -0.00000    0.30235    0.22263
 72 N    -0.00000    0.07874   -0.00927
 73 N     0.00000   -0.03518   -0.04204
 74 O     0.00000   -0.06227    0.05112

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         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    1.365446   24.751413    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.715892   25.840746    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.120610   26.959118    ( 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  11:24:15  -4.10   +inf  -632.514524    3      1      
iter:   2  11:26:34  -3.47  -3.04  -633.087736    3      1      
iter:   3  11:28:51  -3.74  -2.19  -632.504866    3      1      
iter:   4  11:31:10  -4.55  -3.35  -632.498509    3      1      
iter:   5  11:33:27  -5.07  -4.11  -632.497911    3      1      
iter:   6  11:35:44  -5.23  -4.03  -632.497808    2      1      
iter:   7  11:38:10  -5.59  -4.46  -632.497899    2      1      
iter:   8  11:40:26  -5.83  -4.62  -632.497687    3      1      
iter:   9  11:42:43  -6.11  -4.44  -632.497854    2      1      
iter:  10  11:45:00  -6.28  -4.62  -632.497782    2      1      
iter:  11  11:47:18  -6.71  -4.65  -632.497742    2      1      
iter:  12  11:49:37  -6.89  -4.70  -632.497695    2      1      
iter:  13  11:51:55  -6.98  -4.68  -632.497834    2      1      
iter:  14  11:54:12  -7.39  -4.79  -632.497711    2      1      
iter:  15  11:56:31  -7.51  -5.00  -632.497743    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243778, -42.971391, 0.297163) |e|*Ang

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

Kinetic:       +212.118713
Potential:     -418.084221
External:        +0.000000
XC:            -438.750780
Entropy (-ST):   -1.445997
Local:          +12.941544
--------------------------
Free energy:   -633.220741
Extrapolated:  -632.497743

Fermi level: -4.57219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47733    0.06204
  0   319     -4.46164    0.05527
  0   320     -4.44412    0.04832
  0   321     -4.38671    0.03007

  1   318     -4.69902    0.34687
  1   319     -4.67495    0.32732
  1   320     -4.66264    0.31639
  1   321     -4.59207    0.24424



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75442
  1 Mo    0.00000   -0.01056   -3.03790
  2 Mo    0.00000   -0.00243    2.35167
  3 O     2.47622    0.00083   -0.42521
  4 O    -2.47622    0.00083   -0.42521
  5 O     0.00000   -0.01864    2.32988
  6 O    -0.00000    0.00118   -3.01677
  7 Mo    0.00000   -0.17479   -0.16982
  8 Mo   -0.00000    0.07652   -0.22627
  9 O     2.61468    0.01990   -0.23736
 10 O    -2.61468    0.01990   -0.23736
 11 O     0.00000   -0.03847    2.20456
 12 O    -0.00000    0.10523    0.10787
 13 Mo    0.00000   -0.04471    0.03424
 14 Mo   -0.00000    0.04684   -0.03574
 15 O     0.00145    0.00054   -0.00116
 16 O    -0.00145    0.00054   -0.00116
 17 O    -0.00000    0.02245    0.01609
 18 O    -0.00000    0.01720    0.04010
 19 Mo    0.00000   -0.02930    0.06316
 20 Mo   -0.00000    0.03548    0.03727
 21 O    -0.05610    0.03986   -0.01973
 22 O     0.05610    0.03986   -0.01973
 23 O     0.00000   -0.17063    0.26140
 24 O     0.00000   -0.00167    0.75482
 25 Mo    0.00000   -0.02163   -3.07730
 26 Mo    0.00000   -0.00225    2.36122
 27 O     2.48183   -0.00042   -0.42608
 28 O    -2.48183   -0.00042   -0.42608
 29 O    -0.00000    0.01138    2.33905
 30 O     0.00000   -0.01525   -2.99996
 31 Mo   -0.00000    0.25631   -0.08132
 32 Mo    0.00000   -0.01072   -0.04489
 33 O     2.61317   -0.02737   -0.25770
 34 O    -2.61317   -0.02737   -0.25770
 35 O    -0.00000    0.03023    2.20187
 36 O     0.00000   -0.00734    0.20158
 37 Mo    0.00000   -0.37068    0.01529
 38 Mo    0.00000   -0.00208    0.01819
 39 O     0.01811   -0.00916    0.02085
 40 O    -0.01811   -0.00916    0.02085
 41 O     0.00000   -0.02447    0.31008
 42 O     0.00000    0.00052   -0.04959
 43 Mo   -0.00000    0.08159   -0.52976
 44 Mo    0.00000   -0.11100   -3.51193
 45 O     0.06682    0.24891    0.67052
 46 O    -0.06682    0.24891    0.67052
 47 O     0.00000   -0.12040    0.26514
 48 O     0.00000   -0.00480    0.74858
 49 Mo   -0.00000    0.02393   -3.06759
 50 Mo   -0.00000    0.00491    2.34399
 51 O     2.47580   -0.00051   -0.42753
 52 O    -2.47580   -0.00051   -0.42753
 53 O    -0.00000    0.01727    2.32509
 54 O    -0.00000    0.00656   -2.99274
 55 Mo    0.00000   -0.03705    0.12966
 56 Mo    0.00000   -0.04869   -0.08649
 57 O     2.60742    0.02265   -0.26984
 58 O    -2.60742    0.02265   -0.26984
 59 O     0.00000   -0.06733    2.43317
 60 O     0.00000   -0.09487    0.09929
 61 Mo   -0.00000    0.40026    0.10577
 62 Mo    0.00000   -0.03197   -0.00808
 63 O     0.00593    0.00902    0.02764
 64 O    -0.00593    0.00902    0.02764
 65 O     0.00000   -0.00479   -0.21683
 66 O    -0.00000    0.01266    0.01632
 67 Mo    0.00000   -0.09106   -0.67387
 68 Mo   -0.00000    0.06418    0.25761
 69 O     0.04026   -0.24478    0.80042
 70 O    -0.04026   -0.24478    0.80042
 71 O    -0.00000    0.30231    0.22220
 72 N    -0.00000    0.12073    0.03721
 73 N     0.00000   -0.03903   -0.05245
 74 O     0.00000   -0.08904    0.03360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         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    1.364453   24.751860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.716485   25.840299    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.124228   26.957179    ( 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  12:40:33  -4.26   +inf  -632.500576    3      1      
iter:   2  12:42:53  -4.29  -3.46  -632.564253    3      1      
iter:   3  12:45:10  -4.50  -2.63  -632.497528    3      1      
iter:   4  12:47:29  -5.16  -4.41  -632.497264    2      1      
iter:   5  12:49:37  -5.44  -4.38  -632.497836    2      1      
iter:   6  12:51:43  -5.85  -4.20  -632.497239    3      1      
iter:   7  12:53:50  -6.16  -4.75  -632.497433    2      1      
iter:   8  12:55:57  -6.54  -4.46  -632.497369    2      1      
iter:   9  12:58:03  -6.67  -4.82  -632.497211    2      1      
iter:  10  13:00:10  -6.95  -4.76  -632.497333    2      1      
iter:  11  13:02:14  -7.38  -4.77  -632.497271    2      1      
iter:  12  13:04:18  -7.36  -4.89  -632.497227    2      1      
iter:  13  13:06:23  -7.68  -4.99  -632.497248    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243762, -42.972747, 0.298271) |e|*Ang

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

Kinetic:       +212.195383
Potential:     -418.143740
External:        +0.000000
XC:            -438.768278
Entropy (-ST):   -1.446022
Local:          +12.942398
--------------------------
Free energy:   -633.220259
Extrapolated:  -632.497248

Fermi level: -4.57097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47609    0.06203
  0   319     -4.46044    0.05528
  0   320     -4.44293    0.04833
  0   321     -4.38551    0.03007

  1   318     -4.69775    0.34683
  1   319     -4.67375    0.32733
  1   320     -4.66141    0.31638
  1   321     -4.59090    0.24429



Forces in eV/Ang:
  0 O    -0.00000    0.00756    0.75443
  1 Mo    0.00000   -0.01056   -3.03747
  2 Mo    0.00000   -0.00244    2.35170
  3 O     2.47628    0.00084   -0.42525
  4 O    -2.47628    0.00084   -0.42525
  5 O     0.00000   -0.01864    2.32974
  6 O    -0.00000    0.00118   -3.01676
  7 Mo    0.00000   -0.17477   -0.17006
  8 Mo   -0.00000    0.07651   -0.22624
  9 O     2.61465    0.01989   -0.23731
 10 O    -2.61465    0.01989   -0.23731
 11 O     0.00000   -0.03848    2.20436
 12 O    -0.00000    0.10523    0.10782
 13 Mo    0.00000   -0.04483    0.03408
 14 Mo   -0.00000    0.04683   -0.03574
 15 O     0.00144    0.00059   -0.00104
 16 O    -0.00144    0.00059   -0.00104
 17 O    -0.00000    0.02358    0.01674
 18 O    -0.00000    0.01707    0.03991
 19 Mo    0.00000   -0.02937    0.06319
 20 Mo   -0.00000    0.03056    0.03550
 21 O    -0.05673    0.04004   -0.01842
 22 O     0.05673    0.04004   -0.01842
 23 O     0.00000   -0.17032    0.26154
 24 O     0.00000   -0.00167    0.75483
 25 Mo    0.00000   -0.02163   -3.07687
 26 Mo    0.00000   -0.00224    2.36127
 27 O     2.48189   -0.00043   -0.42612
 28 O    -2.48189   -0.00043   -0.42612
 29 O    -0.00000    0.01138    2.33896
 30 O     0.00000   -0.01526   -2.99994
 31 Mo   -0.00000    0.25628   -0.08157
 32 Mo    0.00000   -0.01072   -0.04488
 33 O     2.61316   -0.02737   -0.25766
 34 O    -2.61316   -0.02737   -0.25766
 35 O    -0.00000    0.03022    2.20159
 36 O     0.00000   -0.00738    0.20143
 37 Mo    0.00000   -0.37051    0.01498
 38 Mo    0.00000   -0.00210    0.01833
 39 O     0.01807   -0.00923    0.02094
 40 O    -0.01807   -0.00923    0.02094
 41 O     0.00000   -0.02479    0.31070
 42 O     0.00000    0.00055   -0.04979
 43 Mo   -0.00000    0.08171   -0.52976
 44 Mo    0.00000   -0.10840   -3.50747
 45 O     0.06703    0.24848    0.67199
 46 O    -0.06703    0.24848    0.67199
 47 O     0.00000   -0.12062    0.26570
 48 O     0.00000   -0.00480    0.74857
 49 Mo   -0.00000    0.02393   -3.06715
 50 Mo   -0.00000    0.00491    2.34404
 51 O     2.47585   -0.00051   -0.42756
 52 O    -2.47585   -0.00051   -0.42756
 53 O    -0.00000    0.01727    2.32497
 54 O    -0.00000    0.00656   -2.99273
 55 Mo    0.00000   -0.03704    0.12938
 56 Mo    0.00000   -0.04868   -0.08655
 57 O     2.60739    0.02266   -0.26981
 58 O    -2.60739    0.02266   -0.26981
 59 O     0.00000   -0.06732    2.43288
 60 O     0.00000   -0.09479    0.09928
 61 Mo   -0.00000    0.40036    0.10581
 62 Mo    0.00000   -0.03193   -0.00782
 63 O     0.00586    0.00903    0.02771
 64 O    -0.00586    0.00903    0.02771
 65 O     0.00000   -0.00515   -0.21734
 66 O    -0.00000    0.01275    0.01602
 67 Mo    0.00000   -0.09091   -0.67342
 68 Mo   -0.00000    0.06492    0.25869
 69 O     0.04051   -0.24467    0.80092
 70 O    -0.04051   -0.24467    0.80092
 71 O    -0.00000    0.30232    0.22265
 72 N    -0.00000    0.10242    0.00800
 73 N     0.00000   -0.03347   -0.04111
 74 O     0.00000   -0.07940    0.07662

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         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    1.366632   24.751355    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.716479   25.840498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.122858   26.958106    ( 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  13:58:58  -4.58   +inf  -632.514969    3      1      
iter:   2  14:01:17  -3.46  -3.02  -633.121836    3      1      
iter:   3  14:03:35  -3.69  -2.18  -632.505628    3      1      
iter:   4  14:05:51  -4.46  -3.31  -632.498380    3      1      
iter:   5  14:08:05  -4.99  -4.19  -632.497853    2      1      
iter:   6  14:10:21  -5.15  -4.08  -632.497800    2      1      
iter:   7  14:12:36  -5.56  -4.56  -632.497762    2      1      
iter:   8  14:14:51  -5.84  -4.82  -632.497608    2      1      
iter:   9  14:17:06  -6.17  -4.73  -632.497715    2      1      
iter:  10  14:19:22  -6.38  -4.85  -632.497652    2      1      
iter:  11  14:22:12  -6.80  -4.93  -632.497612    2      1      
iter:  12  14:24:29  -6.99  -4.81  -632.497611    2      1      
iter:  13  14:26:47  -7.13  -4.93  -632.497675    2      1      
iter:  14  14:29:05  -7.48  -5.10  -632.497619    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243785, -42.970969, 0.297333) |e|*Ang

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

Kinetic:       +212.183450
Potential:     -418.134099
External:        +0.000000
XC:            -438.764954
Entropy (-ST):   -1.446004
Local:          +12.940986
--------------------------
Free energy:   -633.220621
Extrapolated:  -632.497619

Fermi level: -4.57201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47713    0.06203
  0   319     -4.46144    0.05526
  0   320     -4.44393    0.04832
  0   321     -4.38652    0.03007

  1   318     -4.69884    0.34687
  1   319     -4.67473    0.32728
  1   320     -4.66243    0.31637
  1   321     -4.59188    0.24423



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75448
  1 Mo    0.00000   -0.01056   -3.03775
  2 Mo    0.00000   -0.00243    2.35173
  3 O     2.47626    0.00083   -0.42517
  4 O    -2.47626    0.00083   -0.42517
  5 O     0.00000   -0.01864    2.33004
  6 O    -0.00000    0.00118   -3.01646
  7 Mo    0.00000   -0.17479   -0.16974
  8 Mo   -0.00000    0.07653   -0.22633
  9 O     2.61456    0.01990   -0.23738
 10 O    -2.61456    0.01990   -0.23738
 11 O     0.00000   -0.03847    2.20436
 12 O    -0.00000    0.10521    0.10775
 13 Mo    0.00000   -0.04481    0.03384
 14 Mo   -0.00000    0.04681   -0.03592
 15 O     0.00141    0.00060   -0.00119
 16 O    -0.00141    0.00060   -0.00119
 17 O    -0.00000    0.02244    0.01630
 18 O    -0.00000    0.01714    0.03998
 19 Mo    0.00000   -0.02955    0.06315
 20 Mo   -0.00000    0.03320    0.03507
 21 O    -0.05660    0.04013   -0.01840
 22 O     0.05660    0.04013   -0.01840
 23 O     0.00000   -0.17084    0.26143
 24 O     0.00000   -0.00167    0.75488
 25 Mo    0.00000   -0.02163   -3.07713
 26 Mo    0.00000   -0.00225    2.36129
 27 O     2.48187   -0.00042   -0.42604
 28 O    -2.48187   -0.00042   -0.42604
 29 O    -0.00000    0.01138    2.33922
 30 O     0.00000   -0.01525   -2.99963
 31 Mo   -0.00000    0.25631   -0.08124
 32 Mo    0.00000   -0.01071   -0.04497
 33 O     2.61304   -0.02737   -0.25771
 34 O    -2.61304   -0.02737   -0.25771
 35 O    -0.00000    0.03023    2.20155
 36 O     0.00000   -0.00738    0.20154
 37 Mo    0.00000   -0.37063    0.01518
 38 Mo    0.00000   -0.00206    0.01810
 39 O     0.01807   -0.00922    0.02077
 40 O    -0.01807   -0.00922    0.02077
 41 O     0.00000   -0.02456    0.30945
 42 O     0.00000    0.00062   -0.04967
 43 Mo   -0.00000    0.08177   -0.53054
 44 Mo    0.00000   -0.10702   -3.51356
 45 O     0.06798    0.24930    0.66917
 46 O    -0.06798    0.24930    0.66917
 47 O     0.00000   -0.12039    0.26509
 48 O     0.00000   -0.00480    0.74864
 49 Mo   -0.00000    0.02393   -3.06743
 50 Mo   -0.00000    0.00492    2.34406
 51 O     2.47583   -0.00051   -0.42748
 52 O    -2.47583   -0.00051   -0.42748
 53 O    -0.00000    0.01727    2.32525
 54 O    -0.00000    0.00655   -2.99242
 55 Mo    0.00000   -0.03706    0.12973
 56 Mo    0.00000   -0.04869   -0.08653
 57 O     2.60730    0.02264   -0.26986
 58 O    -2.60730    0.02264   -0.26986
 59 O     0.00000   -0.06732    2.43283
 60 O     0.00000   -0.09485    0.09912
 61 Mo   -0.00000    0.40000    0.10575
 62 Mo    0.00000   -0.03195   -0.00818
 63 O     0.00592    0.00902    0.02764
 64 O    -0.00592    0.00902    0.02764
 65 O     0.00000   -0.00478   -0.21740
 66 O    -0.00000    0.01264    0.01618
 67 Mo    0.00000   -0.09100   -0.67394
 68 Mo   -0.00000    0.06550    0.26017
 69 O     0.04048   -0.24474    0.80035
 70 O    -0.04048   -0.24474    0.80035
 71 O    -0.00000    0.30244    0.22228
 72 N    -0.00000    0.07878   -0.00178
 73 N     0.00000   -0.02547   -0.03334
 74 O     0.00000   -0.08300    0.05694

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         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    1.367231   24.750972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.716843   25.840450    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.123144   26.958331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:16  -5.34   +inf  -632.504341    3      1      
iter:   2  15:28:34  -3.95  -3.27  -632.691868    3      1      
iter:   3  15:30:51  -4.20  -2.42  -632.499083    3      1      
iter:   4  15:33:10  -5.00  -3.84  -632.497688    2      1      
iter:   5  15:35:27  -5.43  -4.38  -632.497528    2      1      
iter:   6  15:37:43  -5.58  -4.37  -632.497708    2      1      
iter:   7  15:40:00  -6.08  -4.63  -632.497655    2      1      
iter:   8  15:42:16  -6.35  -4.66  -632.497625    2      1      
iter:   9  15:44:33  -6.61  -4.73  -632.497725    2      1      
iter:  10  15:46:50  -6.85  -4.89  -632.497652    2      1      
iter:  11  15:49:08  -7.25  -5.14  -632.497630    2      1      
iter:  12  15:51:27  -7.42  -4.85  -632.497658    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243788, -42.970448, 0.296775) |e|*Ang

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

Kinetic:       +212.119459
Potential:     -418.082330
External:        +0.000000
XC:            -438.752054
Entropy (-ST):   -1.445988
Local:          +12.940261
--------------------------
Free energy:   -633.220652
Extrapolated:  -632.497658

Fermi level: -4.57245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47758    0.06203
  0   319     -4.46192    0.05528
  0   320     -4.44441    0.04833
  0   321     -4.38698    0.03007

  1   318     -4.69927    0.34686
  1   319     -4.67522    0.32732
  1   320     -4.66289    0.31638
  1   321     -4.59238    0.24429



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75463
  1 Mo    0.00000   -0.01056   -3.03772
  2 Mo    0.00000   -0.00243    2.35188
  3 O     2.47624    0.00083   -0.42515
  4 O    -2.47624    0.00083   -0.42515
  5 O     0.00000   -0.01865    2.32978
  6 O    -0.00000    0.00118   -3.01658
  7 Mo    0.00000   -0.17478   -0.17024
  8 Mo   -0.00000    0.07650   -0.22642
  9 O     2.61458    0.01989   -0.23754
 10 O    -2.61458    0.01989   -0.23754
 11 O     0.00000   -0.03848    2.20415
 12 O    -0.00000    0.10522    0.10758
 13 Mo    0.00000   -0.04473    0.03350
 14 Mo   -0.00000    0.04682   -0.03608
 15 O     0.00148    0.00058   -0.00142
 16 O    -0.00148    0.00058   -0.00142
 17 O    -0.00000    0.02219    0.01503
 18 O    -0.00000    0.01710    0.03999
 19 Mo    0.00000   -0.02968    0.06328
 20 Mo   -0.00000    0.03517    0.03813
 21 O    -0.05628    0.03989   -0.01870
 22 O     0.05628    0.03989   -0.01870
 23 O     0.00000   -0.17059    0.26144
 24 O     0.00000   -0.00167    0.75504
 25 Mo    0.00000   -0.02163   -3.07711
 26 Mo    0.00000   -0.00224    2.36144
 27 O     2.48185   -0.00042   -0.42602
 28 O    -2.48185   -0.00042   -0.42602
 29 O    -0.00000    0.01139    2.33900
 30 O     0.00000   -0.01524   -2.99976
 31 Mo   -0.00000    0.25630   -0.08174
 32 Mo    0.00000   -0.01070   -0.04512
 33 O     2.61306   -0.02736   -0.25789
 34 O    -2.61306   -0.02736   -0.25789
 35 O    -0.00000    0.03022    2.20143
 36 O     0.00000   -0.00734    0.20131
 37 Mo    0.00000   -0.37053    0.01492
 38 Mo    0.00000   -0.00213    0.01786
 39 O     0.01813   -0.00920    0.02053
 40 O    -0.01813   -0.00920    0.02053
 41 O     0.00000   -0.02445    0.31198
 42 O     0.00000    0.00057   -0.04994
 43 Mo   -0.00000    0.08153   -0.52979
 44 Mo    0.00000   -0.10986   -3.50469
 45 O     0.06799    0.24953    0.66935
 46 O    -0.06799    0.24953    0.66935
 47 O     0.00000   -0.12031    0.26527
 48 O     0.00000   -0.00480    0.74880
 49 Mo   -0.00000    0.02393   -3.06740
 50 Mo   -0.00000    0.00491    2.34421
 51 O     2.47582   -0.00051   -0.42746
 52 O    -2.47582   -0.00051   -0.42746
 53 O    -0.00000    0.01727    2.32499
 54 O    -0.00000    0.00655   -2.99255
 55 Mo    0.00000   -0.03705    0.12921
 56 Mo    0.00000   -0.04867   -0.08665
 57 O     2.60732    0.02264   -0.27003
 58 O    -2.60732    0.02264   -0.27003
 59 O     0.00000   -0.06732    2.43270
 60 O     0.00000   -0.09490    0.09888
 61 Mo   -0.00000    0.39978    0.10526
 62 Mo    0.00000   -0.03191   -0.00842
 63 O     0.00595    0.00903    0.02740
 64 O    -0.00595    0.00903    0.02740
 65 O     0.00000   -0.00470   -0.21724
 66 O    -0.00000    0.01267    0.01610
 67 Mo    0.00000   -0.09060   -0.67318
 68 Mo   -0.00000    0.06525    0.26014
 69 O     0.04057   -0.24468    0.80008
 70 O    -0.04057   -0.24468    0.80008
 71 O    -0.00000    0.30229    0.22231
 72 N    -0.00000    0.09645    0.01289
 73 N     0.00000   -0.02171   -0.04652
 74 O     0.00000   -0.08176    0.04481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         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    1.371495   24.749173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.719383   25.839255    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.123404   26.958059    ( 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  16:08:41  -4.18   +inf  -632.510746    3      1      
iter:   2  16:11:02  -3.60  -3.10  -632.936194    3      1      
iter:   3  16:13:21  -3.84  -2.25  -632.502474    3      1      
iter:   4  16:15:38  -4.64  -3.48  -632.498441    3      1      
iter:   5  16:17:56  -5.15  -4.27  -632.498139    2      1      
iter:   6  16:20:15  -5.33  -4.21  -632.498101    2      1      
iter:   7  16:22:33  -5.73  -4.48  -632.498111    2      1      
iter:   8  16:24:51  -5.89  -4.63  -632.497874    2      1      
iter:   9  16:27:09  -6.12  -4.78  -632.497989    2      1      
iter:  10  16:29:26  -6.42  -4.72  -632.497923    2      1      
iter:  11  16:31:42  -6.88  -4.68  -632.497893    2      1      
iter:  12  16:33:59  -7.04  -4.93  -632.497917    2      1      
iter:  13  16:36:17  -7.27  -5.14  -632.497939    2      1      
iter:  14  16:38:34  -7.56  -5.23  -632.497869    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243774, -42.965956, 0.295165) |e|*Ang

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

Kinetic:       +212.145216
Potential:     -418.101915
External:        +0.000000
XC:            -438.758099
Entropy (-ST):   -1.446065
Local:          +12.939962
--------------------------
Free energy:   -633.220901
Extrapolated:  -632.497869

Fermi level: -4.57384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47891    0.06200
  0   319     -4.46335    0.05529
  0   320     -4.44594    0.04838
  0   321     -4.38838    0.03007

  1   318     -4.70060    0.34681
  1   319     -4.67664    0.32734
  1   320     -4.66429    0.31639
  1   321     -4.59390    0.24443



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75449
  1 Mo    0.00000   -0.01055   -3.03742
  2 Mo    0.00000   -0.00243    2.35231
  3 O     2.47651    0.00083   -0.42498
  4 O    -2.47651    0.00083   -0.42498
  5 O     0.00000   -0.01865    2.33011
  6 O    -0.00000    0.00118   -3.01627
  7 Mo    0.00000   -0.17478   -0.16965
  8 Mo   -0.00000    0.07646   -0.22590
  9 O     2.61460    0.01990   -0.23724
 10 O    -2.61460    0.01990   -0.23724
 11 O     0.00000   -0.03848    2.20439
 12 O    -0.00000    0.10518    0.10807
 13 Mo    0.00000   -0.04430    0.03366
 14 Mo   -0.00000    0.04682   -0.03581
 15 O     0.00133    0.00050   -0.00118
 16 O    -0.00133    0.00050   -0.00118
 17 O    -0.00000    0.01974    0.01281
 18 O    -0.00000    0.01705    0.04009
 19 Mo    0.00000   -0.02935    0.06352
 20 Mo   -0.00000    0.04069    0.03594
 21 O    -0.05537    0.03962   -0.01868
 22 O     0.05537    0.03962   -0.01868
 23 O     0.00000   -0.17054    0.26062
 24 O     0.00000   -0.00167    0.75489
 25 Mo    0.00000   -0.02162   -3.07679
 26 Mo    0.00000   -0.00224    2.36186
 27 O     2.48212   -0.00042   -0.42585
 28 O    -2.48212   -0.00042   -0.42585
 29 O    -0.00000    0.01139    2.33931
 30 O     0.00000   -0.01525   -2.99944
 31 Mo   -0.00000    0.25630   -0.08112
 32 Mo    0.00000   -0.01070   -0.04468
 33 O     2.61305   -0.02736   -0.25755
 34 O    -2.61305   -0.02736   -0.25755
 35 O    -0.00000    0.03022    2.20176
 36 O     0.00000   -0.00729    0.20178
 37 Mo    0.00000   -0.37097    0.01577
 38 Mo    0.00000   -0.00217    0.01814
 39 O     0.01799   -0.00914    0.02054
 40 O    -0.01799   -0.00914    0.02054
 41 O     0.00000   -0.02367    0.31227
 42 O     0.00000    0.00059   -0.04982
 43 Mo   -0.00000    0.08124   -0.52918
 44 Mo    0.00000   -0.10720   -3.51228
 45 O     0.06895    0.25097    0.66784
 46 O    -0.06895    0.25097    0.66784
 47 O     0.00000   -0.12029    0.26533
 48 O     0.00000   -0.00479    0.74866
 49 Mo   -0.00000    0.02390   -3.06710
 50 Mo   -0.00000    0.00490    2.34463
 51 O     2.47608   -0.00051   -0.42729
 52 O    -2.47608   -0.00051   -0.42729
 53 O    -0.00000    0.01728    2.32532
 54 O    -0.00000    0.00656   -2.99224
 55 Mo    0.00000   -0.03705    0.12980
 56 Mo    0.00000   -0.04866   -0.08600
 57 O     2.60734    0.02264   -0.26972
 58 O    -2.60734    0.02264   -0.26972
 59 O     0.00000   -0.06732    2.43294
 60 O     0.00000   -0.09503    0.09905
 61 Mo   -0.00000    0.39933    0.10572
 62 Mo    0.00000   -0.03187   -0.00802
 63 O     0.00580    0.00908    0.02754
 64 O    -0.00580    0.00908    0.02754
 65 O     0.00000   -0.00409   -0.21670
 66 O    -0.00000    0.01265    0.01596
 67 Mo    0.00000   -0.09083   -0.67253
 68 Mo   -0.00000    0.06530    0.26136
 69 O     0.04065   -0.24452    0.80018
 70 O    -0.04065   -0.24452    0.80018
 71 O    -0.00000    0.30200    0.22179
 72 N    -0.00000    0.05273    0.02735
 73 N     0.00000   -0.04734   -0.03309
 74 O     0.00000   -0.08724    0.03643

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON Mo  O           
        O   O                      
         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    1.375055   24.747567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.722449   25.837687    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.124905   26.956950    ( 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  17:01:22  -4.11   +inf  -632.524250    3      1      
iter:   2  17:03:41  -3.28  -2.93  -633.420900    3      1      
iter:   3  17:05:58  -3.56  -2.10  -632.502307    3      1      
iter:   4  17:08:16  -4.42  -3.52  -632.498093    3      1      
iter:   5  17:10:36  -4.84  -3.99  -632.498392    3      1      
iter:   6  17:12:55  -5.09  -4.08  -632.498130    2      1      
iter:   7  17:15:13  -5.45  -4.41  -632.498074    2      1      
iter:   8  17:17:30  -5.68  -4.54  -632.497766    2      1      
iter:   9  17:19:47  -5.83  -4.80  -632.498099    2      1      
iter:  10  17:22:04  -6.20  -4.24  -632.497814    2      1      
iter:  11  17:24:21  -6.57  -4.65  -632.497798    2      1      
iter:  12  17:26:39  -6.76  -4.82  -632.497799    2      1      
iter:  13  17:28:55  -7.05  -5.07  -632.497806    2      1      
iter:  14  17:31:13  -7.31  -5.26  -632.497767    2      1      
iter:  15  17:33:30  -7.45  -5.05  -632.497864    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243765, -42.962822, 0.295029) |e|*Ang

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

Kinetic:       +212.194767
Potential:     -418.138016
External:        +0.000000
XC:            -438.771207
Entropy (-ST):   -1.445839
Local:          +12.939511
--------------------------
Free energy:   -633.220783
Extrapolated:  -632.497864

Fermi level: -4.57446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47973    0.06210
  0   319     -4.46384    0.05524
  0   320     -4.44604    0.04819
  0   321     -4.38891    0.03005

  1   318     -4.70156    0.34708
  1   319     -4.67714    0.32724
  1   320     -4.66494    0.31642
  1   321     -4.59409    0.24396



Forces in eV/Ang:
  0 O    -0.00000    0.00756    0.75496
  1 Mo    0.00000   -0.01055   -3.03828
  2 Mo    0.00000   -0.00242    2.35092
  3 O     2.47523    0.00083   -0.42540
  4 O    -2.47523    0.00083   -0.42540
  5 O     0.00000   -0.01864    2.32936
  6 O    -0.00000    0.00117   -3.01736
  7 Mo    0.00000   -0.17478   -0.17060
  8 Mo   -0.00000    0.07644   -0.22671
  9 O     2.61449    0.01990   -0.23765
 10 O    -2.61449    0.01990   -0.23765
 11 O     0.00000   -0.03846    2.20419
 12 O    -0.00000    0.10518    0.10795
 13 Mo    0.00000   -0.04377    0.03308
 14 Mo   -0.00000    0.04691   -0.03603
 15 O     0.00159    0.00051   -0.00139
 16 O    -0.00159    0.00051   -0.00139
 17 O    -0.00000    0.01770    0.00981
 18 O    -0.00000    0.01709    0.04022
 19 Mo    0.00000   -0.02977    0.06295
 20 Mo   -0.00000    0.04684    0.03594
 21 O    -0.05432    0.03957   -0.01892
 22 O     0.05432    0.03957   -0.01892
 23 O     0.00000   -0.17044    0.26105
 24 O     0.00000   -0.00168    0.75536
 25 Mo    0.00000   -0.02163   -3.07766
 26 Mo    0.00000   -0.00226    2.36046
 27 O     2.48085   -0.00042   -0.42627
 28 O    -2.48085   -0.00042   -0.42627
 29 O    -0.00000    0.01140    2.33860
 30 O     0.00000   -0.01521   -3.00054
 31 Mo   -0.00000    0.25630   -0.08209
 32 Mo    0.00000   -0.01069   -0.04549
 33 O     2.61291   -0.02733   -0.25795
 34 O    -2.61291   -0.02733   -0.25795
 35 O    -0.00000    0.03023    2.20165
 36 O     0.00000   -0.00714    0.20166
 37 Mo    0.00000   -0.37161    0.01539
 38 Mo    0.00000   -0.00217    0.01754
 39 O     0.01821   -0.00906    0.02039
 40 O    -0.01821   -0.00906    0.02039
 41 O     0.00000   -0.02304    0.30975
 42 O     0.00000    0.00057   -0.04955
 43 Mo   -0.00000    0.08141   -0.52925
 44 Mo    0.00000   -0.10815   -3.51919
 45 O     0.07037    0.25081    0.66795
 46 O    -0.07037    0.25081    0.66795
 47 O     0.00000   -0.12076    0.26558
 48 O     0.00000   -0.00480    0.74915
 49 Mo   -0.00000    0.02391   -3.06796
 50 Mo   -0.00000    0.00491    2.34324
 51 O     2.47481   -0.00051   -0.42771
 52 O    -2.47481   -0.00051   -0.42771
 53 O    -0.00000    0.01727    2.32459
 54 O    -0.00000    0.00653   -2.99334
 55 Mo    0.00000   -0.03705    0.12888
 56 Mo    0.00000   -0.04866   -0.08660
 57 O     2.60721    0.02261   -0.27012
 58 O    -2.60721    0.02261   -0.27012
 59 O     0.00000   -0.06733    2.43275
 60 O     0.00000   -0.09517    0.09864
 61 Mo   -0.00000    0.39922    0.10478
 62 Mo    0.00000   -0.03199   -0.00839
 63 O     0.00598    0.00898    0.02749
 64 O    -0.00598    0.00898    0.02749
 65 O     0.00000   -0.00343   -0.21683
 66 O    -0.00000    0.01252    0.01600
 67 Mo    0.00000   -0.09053   -0.67301
 68 Mo   -0.00000    0.06452    0.26223
 69 O     0.04183   -0.24371    0.80091
 70 O    -0.04183   -0.24371    0.80091
 71 O    -0.00000    0.30219    0.22216
 72 N    -0.00000    0.03991    0.01927
 73 N     0.00000   -0.04978   -0.01788
 74 O     0.00000   -0.07267    0.04397

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.375099   24.747618    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.722657   25.837431    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.125534   26.956392    ( 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  17:57:43  -4.83   +inf  -632.515406    3      1      
iter:   2  18:00:05  -3.16  -2.88  -633.761967    3      1      
iter:   3  18:02:24  -3.51  -2.05  -632.511052    3      1      
iter:   4  18:04:42  -3.99  -3.14  -632.497920    3      1      
iter:   5  18:06:59  -4.57  -4.10  -632.498238    2      1      
iter:   6  18:09:18  -4.87  -4.26  -632.497738    2      1      
iter:   7  18:11:37  -5.25  -4.54  -632.497917    2      1      
iter:   8  18:13:55  -5.54  -4.49  -632.497847    2      1      
iter:   9  18:16:12  -5.84  -4.59  -632.497745    2      1      
iter:  10  18:18:28  -6.16  -5.03  -632.497768    2      1      
iter:  11  18:20:46  -6.44  -4.81  -632.497788    2      1      
iter:  12  18:23:03  -6.66  -4.88  -632.497700    2      1      
iter:  13  18:25:20  -6.93  -5.08  -632.497732    2      1      
iter:  14  18:27:38  -7.17  -5.18  -632.497738    2      1      
iter:  15  18:29:55  -7.32  -5.19  -632.497679    2      1      
iter:  16  18:32:12  -7.61  -5.22  -632.497685    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243787, -42.962939, 0.295299) |e|*Ang

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

Kinetic:       +212.234077
Potential:     -418.168574
External:        +0.000000
XC:            -438.780694
Entropy (-ST):   -1.446026
Local:          +12.940519
--------------------------
Free energy:   -633.220698
Extrapolated:  -632.497685

Fermi level: -4.57395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47906    0.06203
  0   319     -4.46341    0.05527
  0   320     -4.44588    0.04832
  0   321     -4.38844    0.03006

  1   318     -4.70083    0.34691
  1   319     -4.67668    0.32729
  1   320     -4.66440    0.31639
  1   321     -4.59384    0.24425



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75457
  1 Mo    0.00000   -0.01056   -3.03777
  2 Mo    0.00000   -0.00242    2.35209
  3 O     2.47615    0.00083   -0.42508
  4 O    -2.47615    0.00083   -0.42508
  5 O     0.00000   -0.01867    2.32965
  6 O    -0.00000    0.00116   -3.01659
  7 Mo    0.00000   -0.17477   -0.17041
  8 Mo   -0.00000    0.07648   -0.22678
  9 O     2.61462    0.01990   -0.23761
 10 O    -2.61462    0.01990   -0.23761
 11 O     0.00000   -0.03847    2.20437
 12 O    -0.00000    0.10508    0.10807
 13 Mo    0.00000   -0.04351    0.03338
 14 Mo   -0.00000    0.04685   -0.03606
 15 O     0.00145    0.00047   -0.00154
 16 O    -0.00145    0.00047   -0.00154
 17 O    -0.00000    0.01776    0.01059
 18 O    -0.00000    0.01713    0.03988
 19 Mo    0.00000   -0.02973    0.06276
 20 Mo   -0.00000    0.04648    0.03529
 21 O    -0.05443    0.03946   -0.01901
 22 O     0.05443    0.03946   -0.01901
 23 O     0.00000   -0.17036    0.26101
 24 O     0.00000   -0.00167    0.75494
 25 Mo    0.00000   -0.02161   -3.07711
 26 Mo    0.00000   -0.00226    2.36165
 27 O     2.48176   -0.00042   -0.42595
 28 O    -2.48176   -0.00042   -0.42595
 29 O    -0.00000    0.01141    2.33892
 30 O     0.00000   -0.01525   -2.99977
 31 Mo   -0.00000    0.25632   -0.08195
 32 Mo    0.00000   -0.01069   -0.04551
 33 O     2.61300   -0.02734   -0.25793
 34 O    -2.61300   -0.02734   -0.25793
 35 O    -0.00000    0.03022    2.20165
 36 O     0.00000   -0.00716    0.20179
 37 Mo    0.00000   -0.37179    0.01565
 38 Mo    0.00000   -0.00224    0.01772
 39 O     0.01819   -0.00909    0.02025
 40 O    -0.01819   -0.00909    0.02025
 41 O     0.00000   -0.02331    0.31051
 42 O     0.00000    0.00056   -0.04989
 43 Mo   -0.00000    0.08110   -0.52971
 44 Mo    0.00000   -0.10802   -3.51562
 45 O     0.06940    0.25092    0.66788
 46 O    -0.06940    0.25092    0.66788
 47 O     0.00000   -0.12039    0.26549
 48 O     0.00000   -0.00479    0.74875
 49 Mo   -0.00000    0.02389   -3.06742
 50 Mo   -0.00000    0.00491    2.34443
 51 O     2.47573   -0.00051   -0.42739
 52 O    -2.47573   -0.00051   -0.42739
 53 O    -0.00000    0.01730    2.32485
 54 O    -0.00000    0.00659   -2.99258
 55 Mo    0.00000   -0.03706    0.12897
 56 Mo    0.00000   -0.04872   -0.08676
 57 O     2.60731    0.02261   -0.27010
 58 O    -2.60731    0.02261   -0.27010
 59 O     0.00000   -0.06732    2.43297
 60 O     0.00000   -0.09506    0.09875
 61 Mo   -0.00000    0.39929    0.10489
 62 Mo    0.00000   -0.03186   -0.00808
 63 O     0.00594    0.00906    0.02732
 64 O    -0.00594    0.00906    0.02732
 65 O     0.00000   -0.00335   -0.21669
 66 O    -0.00000    0.01250    0.01586
 67 Mo    0.00000   -0.09033   -0.67296
 68 Mo   -0.00000    0.06432    0.26156
 69 O     0.04113   -0.24409    0.80076
 70 O    -0.04113   -0.24409    0.80076
 71 O    -0.00000    0.30189    0.22178
 72 N    -0.00000    0.02442   -0.00131
 73 N     0.00000   -0.04842   -0.00131
 74 O     0.00000   -0.07408    0.06054

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.373637   24.748037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.722048   25.837425    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.126050   26.956341    ( 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  18:42:01  -5.05   +inf  -632.502776    3      1      
iter:   2  18:44:23  -4.11  -3.35  -632.630225    3      1      
iter:   3  18:46:42  -4.34  -2.50  -632.498261    3      1      
iter:   4  18:49:00  -5.16  -4.16  -632.497627    2      1      
iter:   5  18:51:18  -5.57  -4.62  -632.497666    2      1      
iter:   6  18:53:37  -5.79  -4.67  -632.497657    2      1      
iter:   7  18:55:55  -6.21  -4.73  -632.497659    2      1      
iter:   8  18:58:11  -6.58  -5.06  -632.497626    2      1      
iter:   9  19:00:28  -6.69  -4.96  -632.497793    2      1      
iter:  10  19:02:45  -7.05  -4.65  -632.497660    2      1      
iter:  11  19:05:03  -7.32  -5.03  -632.497656    2      1      
iter:  12  19:07:21  -7.60  -5.17  -632.497645    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243786, -42.963997, 0.294813) |e|*Ang

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

Kinetic:       +212.220642
Potential:     -418.160332
External:        +0.000000
XC:            -438.775151
Entropy (-ST):   -1.445978
Local:          +12.940185
--------------------------
Free energy:   -633.220633
Extrapolated:  -632.497645

Fermi level: -4.57438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47952    0.06204
  0   319     -4.46384    0.05527
  0   320     -4.44627    0.04830
  0   321     -4.38888    0.03006

  1   318     -4.70131    0.34694
  1   319     -4.67711    0.32728
  1   320     -4.66484    0.31639
  1   321     -4.59424    0.24421



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75473
  1 Mo    0.00000   -0.01056   -3.03783
  2 Mo    0.00000   -0.00242    2.35172
  3 O     2.47611    0.00083   -0.42519
  4 O    -2.47611    0.00083   -0.42519
  5 O     0.00000   -0.01865    2.32973
  6 O    -0.00000    0.00117   -3.01660
  7 Mo    0.00000   -0.17478   -0.17008
  8 Mo   -0.00000    0.07648   -0.22650
  9 O     2.61454    0.01990   -0.23744
 10 O    -2.61454    0.01990   -0.23744
 11 O     0.00000   -0.03848    2.20402
 12 O    -0.00000    0.10517    0.10777
 13 Mo    0.00000   -0.04374    0.03352
 14 Mo   -0.00000    0.04684   -0.03611
 15 O     0.00149    0.00050   -0.00140
 16 O    -0.00149    0.00050   -0.00140
 17 O    -0.00000    0.01885    0.01060
 18 O    -0.00000    0.01713    0.04007
 19 Mo    0.00000   -0.02987    0.06221
 20 Mo   -0.00000    0.04521    0.03589
 21 O    -0.05431    0.03956   -0.01963
 22 O     0.05431    0.03956   -0.01963
 23 O     0.00000   -0.17025    0.26093
 24 O     0.00000   -0.00167    0.75513
 25 Mo    0.00000   -0.02163   -3.07720
 26 Mo    0.00000   -0.00226    2.36127
 27 O     2.48172   -0.00042   -0.42606
 28 O    -2.48172   -0.00042   -0.42606
 29 O    -0.00000    0.01140    2.33897
 30 O     0.00000   -0.01524   -2.99977
 31 Mo   -0.00000    0.25631   -0.08158
 32 Mo    0.00000   -0.01069   -0.04522
 33 O     2.61296   -0.02734   -0.25775
 34 O    -2.61296   -0.02734   -0.25775
 35 O    -0.00000    0.03021    2.20133
 36 O     0.00000   -0.00717    0.20146
 37 Mo    0.00000   -0.37138    0.01565
 38 Mo    0.00000   -0.00218    0.01775
 39 O     0.01817   -0.00913    0.02044
 40 O    -0.01817   -0.00913    0.02044
 41 O     0.00000   -0.02350    0.31093
 42 O     0.00000    0.00053   -0.04972
 43 Mo   -0.00000    0.08140   -0.52990
 44 Mo    0.00000   -0.11034   -3.51362
 45 O     0.06885    0.25056    0.66863
 46 O    -0.06885    0.25056    0.66863
 47 O     0.00000   -0.12045    0.26499
 48 O     0.00000   -0.00479    0.74891
 49 Mo   -0.00000    0.02391   -3.06751
 50 Mo   -0.00000    0.00491    2.34404
 51 O     2.47569   -0.00051   -0.42750
 52 O    -2.47569   -0.00051   -0.42750
 53 O    -0.00000    0.01728    2.32497
 54 O    -0.00000    0.00656   -2.99258
 55 Mo    0.00000   -0.03706    0.12936
 56 Mo    0.00000   -0.04870   -0.08646
 57 O     2.60726    0.02262   -0.26991
 58 O    -2.60726    0.02262   -0.26991
 59 O     0.00000   -0.06732    2.43258
 60 O     0.00000   -0.09511    0.09863
 61 Mo   -0.00000    0.39928    0.10516
 62 Mo    0.00000   -0.03191   -0.00833
 63 O     0.00598    0.00907    0.02748
 64 O    -0.00598    0.00907    0.02748
 65 O     0.00000   -0.00369   -0.21663
 66 O    -0.00000    0.01251    0.01604
 67 Mo    0.00000   -0.09040   -0.67368
 68 Mo   -0.00000    0.06379    0.25945
 69 O     0.04118   -0.24417    0.80012
 70 O    -0.04118   -0.24417    0.80012
 71 O    -0.00000    0.30202    0.22144
 72 N    -0.00000    0.03700   -0.02085
 73 N     0.00000   -0.02898    0.03071
 74 O     0.00000   -0.08176    0.03762

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.374500   24.747841    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.722016   25.837470    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.126120   26.956298    ( 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  19:25:19  -5.62   +inf  -632.498999    2      1      
iter:   2  19:27:39  -4.94  -3.78  -632.512490    3      1      
iter:   3  19:29:58  -5.10  -2.92  -632.497512    3      1      
iter:   4  19:32:19  -5.79  -4.61  -632.497734    2      1      
iter:   5  19:34:35  -6.24  -4.96  -632.497667    2      1      
iter:   6  19:36:53  -6.58  -5.22  -632.497668    2      1      
iter:   7  19:39:10  -6.86  -5.43  -632.497694    2      1      
iter:   8  19:41:27  -7.30  -5.27  -632.497669    2      1      
iter:   9  19:43:45  -7.62  -5.33  -632.497634    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243780, -42.963547, 0.294481) |e|*Ang

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

Kinetic:       +212.240139
Potential:     -418.175710
External:        +0.000000
XC:            -438.779477
Entropy (-ST):   -1.446044
Local:          +12.940435
--------------------------
Free energy:   -633.220656
Extrapolated:  -632.497634

Fermi level: -4.57456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.47965    0.06201
  0   319     -4.46404    0.05528
  0   320     -4.44657    0.04835
  0   321     -4.38907    0.03007

  1   318     -4.70139    0.34687
  1   319     -4.67733    0.32732
  1   320     -4.66501    0.31639
  1   321     -4.59451    0.24432



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75469
  1 Mo    0.00000   -0.01055   -3.03770
  2 Mo    0.00000   -0.00242    2.35218
  3 O     2.47632    0.00083   -0.42512
  4 O    -2.47632    0.00083   -0.42512
  5 O     0.00000   -0.01866    2.32958
  6 O    -0.00000    0.00117   -3.01670
  7 Mo    0.00000   -0.17475   -0.17025
  8 Mo   -0.00000    0.07647   -0.22648
  9 O     2.61461    0.01990   -0.23762
 10 O    -2.61461    0.01990   -0.23762
 11 O     0.00000   -0.03849    2.20403
 12 O    -0.00000    0.10514    0.10775
 13 Mo    0.00000   -0.04374    0.03334
 14 Mo   -0.00000    0.04684   -0.03606
 15 O     0.00141    0.00048   -0.00159
 16 O    -0.00141    0.00048   -0.00159
 17 O    -0.00000    0.01823    0.01081
 18 O    -0.00000    0.01714    0.03996
 19 Mo    0.00000   -0.02979    0.06268
 20 Mo   -0.00000    0.04536    0.03491
 21 O    -0.05481    0.03947   -0.01891
 22 O     0.05481    0.03947   -0.01891
 23 O     0.00000   -0.17058    0.26073
 24 O     0.00000   -0.00167    0.75509
 25 Mo    0.00000   -0.02163   -3.07707
 26 Mo    0.00000   -0.00225    2.36173
 27 O     2.48194   -0.00042   -0.42598
 28 O    -2.48194   -0.00042   -0.42598
 29 O    -0.00000    0.01140    2.33885
 30 O     0.00000   -0.01525   -2.99989
 31 Mo   -0.00000    0.25629   -0.08177
 32 Mo    0.00000   -0.01069   -0.04522
 33 O     2.61303   -0.02735   -0.25793
 34 O    -2.61303   -0.02735   -0.25793
 35 O    -0.00000    0.03021    2.20134
 36 O     0.00000   -0.00716    0.20147
 37 Mo    0.00000   -0.37160    0.01561
 38 Mo    0.00000   -0.00223    0.01785
 39 O     0.01810   -0.00912    0.02018
 40 O    -0.01810   -0.00912    0.02018
 41 O     0.00000   -0.02353    0.31095
 42 O     0.00000    0.00045   -0.05001
 43 Mo   -0.00000    0.08117   -0.53011
 44 Mo    0.00000   -0.10783   -3.51454
 45 O     0.06951    0.25106    0.66679
 46 O    -0.06951    0.25106    0.66679
 47 O     0.00000   -0.12019    0.26502
 48 O     0.00000   -0.00479    0.74887
 49 Mo   -0.00000    0.02391   -3.06737
 50 Mo   -0.00000    0.00490    2.34450
 51 O     2.47590   -0.00051   -0.42743
 52 O    -2.47590   -0.00051   -0.42743
 53 O    -0.00000    0.01729    2.32478
 54 O    -0.00000    0.00658   -2.99269
 55 Mo    0.00000   -0.03706    0.12915
 56 Mo    0.00000   -0.04869   -0.08644
 57 O     2.60733    0.02262   -0.27010
 58 O    -2.60733    0.02262   -0.27010
 59 O     0.00000   -0.06731    2.43264
 60 O     0.00000   -0.09513    0.09853
 61 Mo   -0.00000    0.39926    0.10491
 62 Mo    0.00000   -0.03185   -0.00822
 63 O     0.00588    0.00909    0.02720
 64 O    -0.00588    0.00909    0.02720
 65 O     0.00000   -0.00352   -0.21679
 66 O    -0.00000    0.01258    0.01585
 67 Mo    0.00000   -0.09030   -0.67311
 68 Mo   -0.00000    0.06469    0.26073
 69 O     0.04101   -0.24426    0.80036
 70 O    -0.04101   -0.24426    0.80036
 71 O    -0.00000    0.30197    0.22165
 72 N    -0.00000    0.02696   -0.02308
 73 N     0.00000   -0.02368    0.03260
 74 O     0.00000   -0.08391    0.04131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.377308   24.747132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.722227   25.837558    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.126205   26.956290    ( 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  20:05:42  -4.64   +inf  -632.509482    2      1      
iter:   2  20:08:03  -3.70  -3.14  -632.853190    3      1      
iter:   3  20:10:21  -3.90  -2.29  -632.498249    3      1      
iter:   4  20:12:39  -4.72  -4.19  -632.497657    2      1      
iter:   5  20:14:56  -5.07  -4.28  -632.497837    2      1      
iter:   6  20:17:15  -5.44  -4.69  -632.497647    2      1      
iter:   7  20:19:34  -5.70  -4.77  -632.497667    2      1      
iter:   8  20:21:52  -6.06  -4.88  -632.497752    2      1      
iter:   9  20:24:08  -6.42  -4.90  -632.497673    2      1      
iter:  10  20:26:25  -6.67  -5.03  -632.497700    2      1      
iter:  11  20:28:42  -6.93  -5.18  -632.497695    2      1      
iter:  12  20:30:59  -7.29  -5.26  -632.497671    2      1      
iter:  13  20:33:16  -7.50  -5.16  -632.497682    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243780, -42.961528, 0.293983) |e|*Ang

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

Kinetic:       +212.259428
Potential:     -418.188680
External:        +0.000000
XC:            -438.785503
Entropy (-ST):   -1.446004
Local:          +12.940075
--------------------------
Free energy:   -633.220684
Extrapolated:  -632.497682

Fermi level: -4.57514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48027    0.06203
  0   319     -4.46457    0.05526
  0   320     -4.44701    0.04830
  0   321     -4.38961    0.03006

  1   318     -4.70203    0.34692
  1   319     -4.67784    0.32726
  1   320     -4.66558    0.31638
  1   321     -4.59498    0.24420



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75484
  1 Mo    0.00000   -0.01054   -3.03784
  2 Mo    0.00000   -0.00242    2.35172
  3 O     2.47596    0.00083   -0.42524
  4 O    -2.47596    0.00083   -0.42524
  5 O     0.00000   -0.01864    2.32968
  6 O    -0.00000    0.00117   -3.01679
  7 Mo    0.00000   -0.17478   -0.17019
  8 Mo   -0.00000    0.07645   -0.22645
  9 O     2.61444    0.01991   -0.23752
 10 O    -2.61444    0.01991   -0.23752
 11 O     0.00000   -0.03848    2.20397
 12 O    -0.00000    0.10513    0.10785
 13 Mo    0.00000   -0.04376    0.03279
 14 Mo   -0.00000    0.04691   -0.03630
 15 O     0.00144    0.00049   -0.00151
 16 O    -0.00144    0.00049   -0.00151
 17 O    -0.00000    0.01706    0.01011
 18 O    -0.00000    0.01715    0.04014
 19 Mo    0.00000   -0.02971    0.06281
 20 Mo   -0.00000    0.04893    0.03518
 21 O    -0.05449    0.03958   -0.01872
 22 O     0.05449    0.03958   -0.01872
 23 O     0.00000   -0.17048    0.26082
 24 O     0.00000   -0.00167    0.75524
 25 Mo    0.00000   -0.02163   -3.07721
 26 Mo    0.00000   -0.00225    2.36126
 27 O     2.48158   -0.00042   -0.42611
 28 O    -2.48158   -0.00042   -0.42611
 29 O    -0.00000    0.01139    2.33888
 30 O     0.00000   -0.01523   -2.99996
 31 Mo   -0.00000    0.25629   -0.08165
 32 Mo    0.00000   -0.01067   -0.04526
 33 O     2.61285   -0.02735   -0.25780
 34 O    -2.61285   -0.02735   -0.25780
 35 O    -0.00000    0.03021    2.20139
 36 O     0.00000   -0.00714    0.20158
 37 Mo    0.00000   -0.37170    0.01533
 38 Mo    0.00000   -0.00220    0.01750
 39 O     0.01803   -0.00909    0.02019
 40 O    -0.01803   -0.00909    0.02019
 41 O     0.00000   -0.02316    0.30978
 42 O     0.00000    0.00052   -0.04982
 43 Mo   -0.00000    0.08115   -0.52955
 44 Mo    0.00000   -0.10816   -3.51747
 45 O     0.07079    0.25156    0.66594
 46 O    -0.07079    0.25156    0.66594
 47 O     0.00000   -0.12044    0.26523
 48 O     0.00000   -0.00479    0.74902
 49 Mo   -0.00000    0.02389   -3.06753
 50 Mo   -0.00000    0.00491    2.34403
 51 O     2.47554   -0.00051   -0.42755
 52 O    -2.47554   -0.00051   -0.42755
 53 O    -0.00000    0.01727    2.32489
 54 O    -0.00000    0.00656   -2.99277
 55 Mo    0.00000   -0.03706    0.12929
 56 Mo    0.00000   -0.04867   -0.08631
 57 O     2.60718    0.02262   -0.26998
 58 O    -2.60718    0.02262   -0.26998
 59 O     0.00000   -0.06732    2.43251
 60 O     0.00000   -0.09521    0.09845
 61 Mo   -0.00000    0.39888    0.10459
 62 Mo    0.00000   -0.03195   -0.00867
 63 O     0.00584    0.00905    0.02726
 64 O    -0.00584    0.00905    0.02726
 65 O     0.00000   -0.00312   -0.21679
 66 O    -0.00000    0.01256    0.01587
 67 Mo    0.00000   -0.09060   -0.67285
 68 Mo   -0.00000    0.06485    0.26206
 69 O     0.04137   -0.24394    0.80045
 70 O    -0.04137   -0.24394    0.80045
 71 O    -0.00000    0.30216    0.22184
 72 N     0.00000   -0.00854   -0.01760
 73 N     0.00000   -0.02577    0.02159
 74 O     0.00000   -0.08239    0.05675

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.380144   24.746098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.723042   25.837328    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.126924   26.956250    ( 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  20:50:10  -4.65   +inf  -632.498530    3      1      
iter:   2  20:52:31  -5.29  -3.99  -632.496411    3      1      
iter:   3  20:54:50  -5.53  -3.63  -632.498909    2      1      
iter:   4  20:57:08  -5.92  -3.70  -632.497566    2      1      
iter:   5  20:59:25  -6.21  -4.35  -632.497791    2      1      
iter:   6  21:01:44  -6.28  -4.34  -632.497474    2      1      
iter:   7  21:04:03  -6.59  -4.48  -632.497609    2      1      
iter:   8  21:06:20  -6.83  -5.03  -632.497430    2      1      
iter:   9  21:08:37  -6.94  -4.58  -632.497540    2      1      
iter:  10  21:10:53  -7.25  -4.77  -632.497597    2      1      
iter:  11  21:13:11  -7.74  -5.33  -632.497599    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243807, -42.959278, 0.293095) |e|*Ang

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

Kinetic:       +212.229773
Potential:     -418.162852
External:        +0.000000
XC:            -438.780254
Entropy (-ST):   -1.445957
Local:          +12.938713
--------------------------
Free energy:   -633.220577
Extrapolated:  -632.497599

Fermi level: -4.57613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48131    0.06205
  0   319     -4.46555    0.05526
  0   320     -4.44793    0.04827
  0   321     -4.39059    0.03005

  1   318     -4.70308    0.34696
  1   319     -4.67882    0.32726
  1   320     -4.66658    0.31639
  1   321     -4.59592    0.24414



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75492
  1 Mo    0.00000   -0.01054   -3.03787
  2 Mo    0.00000   -0.00242    2.35174
  3 O     2.47595    0.00083   -0.42512
  4 O    -2.47595    0.00083   -0.42512
  5 O     0.00000   -0.01867    2.32940
  6 O    -0.00000    0.00117   -3.01684
  7 Mo    0.00000   -0.17478   -0.17039
  8 Mo   -0.00000    0.07645   -0.22664
  9 O     2.61452    0.01991   -0.23762
 10 O    -2.61452    0.01991   -0.23762
 11 O     0.00000   -0.03847    2.20416
 12 O    -0.00000    0.10510    0.10802
 13 Mo    0.00000   -0.04361    0.03297
 14 Mo   -0.00000    0.04694   -0.03574
 15 O     0.00153    0.00047   -0.00145
 16 O    -0.00153    0.00047   -0.00145
 17 O    -0.00000    0.01568    0.00869
 18 O    -0.00000    0.01719    0.04002
 19 Mo    0.00000   -0.03017    0.06292
 20 Mo   -0.00000    0.05347    0.03712
 21 O    -0.05440    0.03938   -0.01850
 22 O     0.05440    0.03938   -0.01850
 23 O     0.00000   -0.17064    0.26063
 24 O     0.00000   -0.00167    0.75532
 25 Mo    0.00000   -0.02163   -3.07721
 26 Mo    0.00000   -0.00226    2.36129
 27 O     2.48157   -0.00042   -0.42599
 28 O    -2.48157   -0.00042   -0.42599
 29 O    -0.00000    0.01141    2.33866
 30 O     0.00000   -0.01523   -3.00002
 31 Mo   -0.00000    0.25630   -0.08191
 32 Mo    0.00000   -0.01065   -0.04544
 33 O     2.61290   -0.02734   -0.25790
 34 O    -2.61290   -0.02734   -0.25790
 35 O    -0.00000    0.03022    2.20153
 36 O     0.00000   -0.00711    0.20183
 37 Mo    0.00000   -0.37214    0.01586
 38 Mo    0.00000   -0.00232    0.01802
 39 O     0.01816   -0.00904    0.02026
 40 O    -0.01816   -0.00904    0.02026
 41 O     0.00000   -0.02294    0.31016
 42 O     0.00000    0.00048   -0.04986
 43 Mo   -0.00000    0.08133   -0.52984
 44 Mo    0.00000   -0.10885   -3.51727
 45 O     0.07140    0.25258    0.66394
 46 O    -0.07140    0.25258    0.66394
 47 O     0.00000   -0.12003    0.26464
 48 O     0.00000   -0.00479    0.74911
 49 Mo   -0.00000    0.02389   -3.06752
 50 Mo   -0.00000    0.00491    2.34407
 51 O     2.47553   -0.00051   -0.42743
 52 O    -2.47553   -0.00051   -0.42743
 53 O    -0.00000    0.01728    2.32457
 54 O    -0.00000    0.00657   -2.99282
 55 Mo    0.00000   -0.03706    0.12901
 56 Mo    0.00000   -0.04869   -0.08646
 57 O     2.60724    0.02261   -0.27009
 58 O    -2.60724    0.02261   -0.27009
 59 O     0.00000   -0.06731    2.43277
 60 O     0.00000   -0.09527    0.09849
 61 Mo   -0.00000    0.39870    0.10460
 62 Mo    0.00000   -0.03189   -0.00811
 63 O     0.00599    0.00903    0.02746
 64 O    -0.00599    0.00903    0.02746
 65 O     0.00000   -0.00266   -0.21641
 66 O    -0.00000    0.01249    0.01602
 67 Mo    0.00000   -0.09058   -0.67281
 68 Mo   -0.00000    0.06469    0.26376
 69 O     0.04108   -0.24407    0.80056
 70 O    -0.04108   -0.24407    0.80056
 71 O    -0.00000    0.30203    0.22149
 72 N     0.00000   -0.01016   -0.00192
 73 N     0.00000   -0.02305    0.01055
 74 O     0.00000   -0.08160    0.05164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.384646   24.744524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.724737   25.836672    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.128494   26.955964    ( 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  21:38:39  -4.23   +inf  -632.496850    3      1      
iter:   2  21:41:00  -4.57  -3.66  -632.537224    2      1      
iter:   3  21:43:17  -4.83  -2.83  -632.497556    3      1      
iter:   4  21:45:35  -5.37  -4.17  -632.496979    2      1      
iter:   5  21:47:53  -5.76  -4.16  -632.497531    2      1      
iter:   6  21:50:11  -5.78  -4.33  -632.497117    2      1      
iter:   7  21:52:27  -6.21  -4.22  -632.497465    2      1      
iter:   8  21:54:44  -6.34  -4.47  -632.497180    2      1      
iter:   9  21:57:01  -6.54  -4.53  -632.497272    2      1      
iter:  10  21:59:17  -6.98  -5.13  -632.497438    2      1      
iter:  11  22:01:34  -7.40  -4.69  -632.497307    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243812, -42.955187, 0.291162) |e|*Ang

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

Kinetic:       +212.219714
Potential:     -418.153357
External:        +0.000000
XC:            -438.778748
Entropy (-ST):   -1.445965
Local:          +12.938067
--------------------------
Free energy:   -633.220290
Extrapolated:  -632.497307

Fermi level: -4.57806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48321    0.06204
  0   319     -4.46743    0.05524
  0   320     -4.44982    0.04825
  0   321     -4.39247    0.03004

  1   318     -4.70506    0.34700
  1   319     -4.68065    0.32717
  1   320     -4.66848    0.31636
  1   321     -4.59779    0.24408



Forces in eV/Ang:
  0 O    -0.00000    0.00754    0.75495
  1 Mo    0.00000   -0.01053   -3.03767
  2 Mo    0.00000   -0.00241    2.35206
  3 O     2.47595    0.00083   -0.42490
  4 O    -2.47595    0.00083   -0.42490
  5 O     0.00000   -0.01867    2.32965
  6 O    -0.00000    0.00116   -3.01613
  7 Mo    0.00000   -0.17477   -0.17012
  8 Mo   -0.00000    0.07643   -0.22639
  9 O     2.61431    0.01992   -0.23738
 10 O    -2.61431    0.01992   -0.23738
 11 O     0.00000   -0.03847    2.20422
 12 O    -0.00000    0.10508    0.10821
 13 Mo    0.00000   -0.04332    0.03227
 14 Mo   -0.00000    0.04698   -0.03609
 15 O     0.00145    0.00045   -0.00163
 16 O    -0.00145    0.00045   -0.00163
 17 O    -0.00000    0.01355    0.00662
 18 O    -0.00000    0.01716    0.03975
 19 Mo    0.00000   -0.03030    0.06315
 20 Mo   -0.00000    0.05852    0.03674
 21 O    -0.05382    0.03923   -0.01849
 22 O     0.05382    0.03923   -0.01849
 23 O     0.00000   -0.17084    0.26027
 24 O     0.00000   -0.00167    0.75534
 25 Mo    0.00000   -0.02163   -3.07698
 26 Mo    0.00000   -0.00227    2.36161
 27 O     2.48156   -0.00042   -0.42577
 28 O    -2.48156   -0.00042   -0.42577
 29 O    -0.00000    0.01142    2.33892
 30 O     0.00000   -0.01523   -2.99931
 31 Mo   -0.00000    0.25630   -0.08162
 32 Mo    0.00000   -0.01063   -0.04525
 33 O     2.61266   -0.02734   -0.25763
 34 O    -2.61266   -0.02734   -0.25763
 35 O    -0.00000    0.03020    2.20154
 36 O     0.00000   -0.00710    0.20211
 37 Mo    0.00000   -0.37277    0.01558
 38 Mo    0.00000   -0.00244    0.01768
 39 O     0.01806   -0.00903    0.01996
 40 O    -0.01806   -0.00903    0.01996
 41 O     0.00000   -0.02241    0.30780
 42 O     0.00000    0.00053   -0.04997
 43 Mo   -0.00000    0.08108   -0.52986
 44 Mo    0.00000   -0.10752   -3.52679
 45 O     0.07351    0.25339    0.66183
 46 O    -0.07351    0.25339    0.66183
 47 O     0.00000   -0.11984    0.26452
 48 O     0.00000   -0.00479    0.74915
 49 Mo   -0.00000    0.02387   -3.06731
 50 Mo   -0.00000    0.00491    2.34440
 51 O     2.47553   -0.00051   -0.42721
 52 O    -2.47553   -0.00051   -0.42721
 53 O    -0.00000    0.01728    2.32480
 54 O    -0.00000    0.00660   -2.99213
 55 Mo    0.00000   -0.03706    0.12924
 56 Mo    0.00000   -0.04869   -0.08612
 57 O     2.60703    0.02259   -0.26983
 58 O    -2.60703    0.02259   -0.26983
 59 O     0.00000   -0.06730    2.43278
 60 O     0.00000   -0.09534    0.09839
 61 Mo   -0.00000    0.39835    0.10386
 62 Mo    0.00000   -0.03182   -0.00844
 63 O     0.00594    0.00904    0.02730
 64 O    -0.00594    0.00904    0.02730
 65 O     0.00000   -0.00192   -0.21646
 66 O    -0.00000    0.01239    0.01598
 67 Mo    0.00000   -0.09052   -0.67245
 68 Mo   -0.00000    0.06481    0.26563
 69 O     0.04175   -0.24341    0.80085
 70 O    -0.04175   -0.24341    0.80085
 71 O    -0.00000    0.30189    0.22131
 72 N     0.00000   -0.01851    0.01176
 73 N     0.00000   -0.02710    0.03033
 74 O     0.00000   -0.08912    0.03726

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.384718   24.744638    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.725107   25.836625    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.128914   26.955736    ( 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  22:22:16  -4.93   +inf  -632.513200    3      1      
iter:   2  22:24:34  -3.27  -2.94  -633.471737    3      1      
iter:   3  22:26:51  -3.59  -2.11  -632.496968    3      1      
iter:   4  22:29:10  -4.33  -3.80  -632.498988    3      1      
iter:   5  22:31:28  -4.69  -3.82  -632.497380    2      1      
iter:   6  22:33:45  -5.08  -4.40  -632.497343    2      1      
iter:   7  22:36:02  -5.42  -4.78  -632.497381    2      1      
iter:   8  22:38:18  -5.71  -4.72  -632.497253    2      1      
iter:   9  22:40:35  -6.03  -5.03  -632.497285    2      1      
iter:  10  22:42:52  -6.32  -4.97  -632.497297    2      1      
iter:  11  22:45:08  -6.61  -5.06  -632.497263    2      1      
iter:  12  22:47:25  -6.86  -5.10  -632.497273    2      1      
iter:  13  22:49:42  -7.12  -5.19  -632.497265    2      1      
iter:  14  22:52:00  -7.17  -5.26  -632.497145    2      1      
iter:  15  22:54:18  -7.58  -4.73  -632.497238    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243773, -42.954834, 0.291048) |e|*Ang

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

Kinetic:       +212.243997
Potential:     -418.174144
External:        +0.000000
XC:            -438.784601
Entropy (-ST):   -1.445985
Local:          +12.940502
--------------------------
Free energy:   -633.220230
Extrapolated:  -632.497238

Fermi level: -4.57804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48321    0.06205
  0   319     -4.46749    0.05527
  0   320     -4.44991    0.04829
  0   321     -4.39251    0.03005

  1   318     -4.70495    0.34692
  1   319     -4.68077    0.32728
  1   320     -4.66851    0.31640
  1   321     -4.59788    0.24419



Forces in eV/Ang:
  0 O    -0.00000    0.00754    0.75496
  1 Mo    0.00000   -0.01053   -3.03793
  2 Mo    0.00000   -0.00241    2.35174
  3 O     2.47608    0.00083   -0.42514
  4 O    -2.47608    0.00083   -0.42514
  5 O     0.00000   -0.01868    2.32937
  6 O    -0.00000    0.00116   -3.01664
  7 Mo    0.00000   -0.17478   -0.17018
  8 Mo   -0.00000    0.07641   -0.22658
  9 O     2.61460    0.01991   -0.23756
 10 O    -2.61460    0.01991   -0.23756
 11 O     0.00000   -0.03849    2.20420
 12 O    -0.00000    0.10503    0.10813
 13 Mo    0.00000   -0.04319    0.03296
 14 Mo   -0.00000    0.04693   -0.03591
 15 O     0.00151    0.00041   -0.00154
 16 O    -0.00151    0.00041   -0.00154
 17 O    -0.00000    0.01363    0.00775
 18 O    -0.00000    0.01717    0.03985
 19 Mo    0.00000   -0.02996    0.06285
 20 Mo   -0.00000    0.06034    0.03667
 21 O    -0.05351    0.03925   -0.01913
 22 O     0.05351    0.03925   -0.01913
 23 O     0.00000   -0.16998    0.25964
 24 O     0.00000   -0.00167    0.75535
 25 Mo    0.00000   -0.02162   -3.07723
 26 Mo    0.00000   -0.00227    2.36130
 27 O     2.48169   -0.00042   -0.42600
 28 O    -2.48169   -0.00042   -0.42600
 29 O    -0.00000    0.01142    2.33867
 30 O     0.00000   -0.01524   -2.99982
 31 Mo   -0.00000    0.25630   -0.08173
 32 Mo    0.00000   -0.01063   -0.04540
 33 O     2.61294   -0.02733   -0.25785
 34 O    -2.61294   -0.02733   -0.25785
 35 O    -0.00000    0.03021    2.20163
 36 O     0.00000   -0.00710    0.20192
 37 Mo    0.00000   -0.37238    0.01631
 38 Mo    0.00000   -0.00236    0.01792
 39 O     0.01813   -0.00902    0.02007
 40 O    -0.01813   -0.00902    0.02007
 41 O     0.00000   -0.02237    0.31173
 42 O     0.00000    0.00060   -0.05013
 43 Mo   -0.00000    0.08076   -0.52862
 44 Mo    0.00000   -0.11075   -3.51675
 45 O     0.07184    0.25331    0.66354
 46 O    -0.07184    0.25331    0.66354
 47 O     0.00000   -0.12004    0.26473
 48 O     0.00000   -0.00479    0.74917
 49 Mo   -0.00000    0.02386   -3.06756
 50 Mo   -0.00000    0.00491    2.34408
 51 O     2.47566   -0.00051   -0.42744
 52 O    -2.47566   -0.00051   -0.42744
 53 O    -0.00000    0.01729    2.32453
 54 O    -0.00000    0.00661   -2.99263
 55 Mo    0.00000   -0.03706    0.12919
 56 Mo    0.00000   -0.04869   -0.08629
 57 O     2.60730    0.02259   -0.27004
 58 O    -2.60730    0.02259   -0.27004
 59 O     0.00000   -0.06728    2.43294
 60 O     0.00000   -0.09529    0.09833
 61 Mo   -0.00000    0.39817    0.10463
 62 Mo    0.00000   -0.03183   -0.00796
 63 O     0.00590    0.00907    0.02737
 64 O    -0.00590    0.00907    0.02737
 65 O     0.00000   -0.00187   -0.21592
 66 O    -0.00000    0.01236    0.01563
 67 Mo    0.00000   -0.09035   -0.67179
 68 Mo   -0.00000    0.06379    0.26324
 69 O     0.04106   -0.24388    0.80053
 70 O    -0.04106   -0.24388    0.80053
 71 O    -0.00000    0.30149    0.22086
 72 N     0.00000   -0.01028    0.00977
 73 N     0.00000   -0.02643    0.03673
 74 O     0.00000   -0.08669    0.04288

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.384569   24.745092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.726173   25.836615    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.129834   26.955366    ( 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  23:02:05  -5.09   +inf  -632.497480    3      1      
iter:   2  23:04:28  -5.67  -4.20  -632.497011    3      1      
iter:   3  23:06:50  -6.01  -3.92  -632.496707    2      1      
iter:   4  23:09:10  -6.38  -4.02  -632.497393    2      1      
iter:   5  23:11:29  -6.53  -4.42  -632.497232    2      1      
iter:   6  23:13:49  -6.63  -4.68  -632.497040    2      1      
iter:   7  23:16:06  -7.06  -4.78  -632.497183    2      1      
iter:   8  23:18:24  -7.36  -4.69  -632.497263    2      1      
iter:   9  23:20:43  -7.56  -4.62  -632.497058    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243775, -42.954913, 0.292188) |e|*Ang

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

Kinetic:       +212.311224
Potential:     -418.230585
External:        +0.000000
XC:            -438.797273
Entropy (-ST):   -1.446083
Local:          +12.942618
--------------------------
Free energy:   -633.220099
Extrapolated:  -632.497058

Fermi level: -4.57666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48171    0.06200
  0   319     -4.46609    0.05526
  0   320     -4.44860    0.04832
  0   321     -4.39110    0.03005

  1   318     -4.70352    0.34689
  1   319     -4.67927    0.32719
  1   320     -4.66707    0.31636
  1   321     -4.59656    0.24426



Forces in eV/Ang:
  0 O    -0.00000    0.00754    0.75488
  1 Mo    0.00000   -0.01053   -3.03713
  2 Mo    0.00000   -0.00241    2.35301
  3 O     2.47639    0.00083   -0.42478
  4 O    -2.47639    0.00083   -0.42478
  5 O     0.00000   -0.01866    2.32991
  6 O    -0.00000    0.00117   -3.01591
  7 Mo    0.00000   -0.17477   -0.16997
  8 Mo   -0.00000    0.07644   -0.22628
  9 O     2.61434    0.01992   -0.23731
 10 O    -2.61434    0.01992   -0.23731
 11 O     0.00000   -0.03849    2.20412
 12 O    -0.00000    0.10509    0.10818
 13 Mo    0.00000   -0.04319    0.03269
 14 Mo   -0.00000    0.04692   -0.03613
 15 O     0.00136    0.00042   -0.00158
 16 O    -0.00136    0.00042   -0.00158
 17 O    -0.00000    0.01362    0.00914
 18 O    -0.00000    0.01713    0.03999
 19 Mo    0.00000   -0.03004    0.06123
 20 Mo   -0.00000    0.05894    0.03252
 21 O    -0.05345    0.03955   -0.01969
 22 O     0.05345    0.03955   -0.01969
 23 O     0.00000   -0.17036    0.25940
 24 O     0.00000   -0.00167    0.75528
 25 Mo    0.00000   -0.02161   -3.07644
 26 Mo    0.00000   -0.00227    2.36255
 27 O     2.48201   -0.00042   -0.42565
 28 O    -2.48201   -0.00042   -0.42565
 29 O    -0.00000    0.01141    2.33916
 30 O     0.00000   -0.01526   -2.99908
 31 Mo   -0.00000    0.25630   -0.08149
 32 Mo    0.00000   -0.01065   -0.04514
 33 O     2.61268   -0.02734   -0.25756
 34 O    -2.61268   -0.02734   -0.25756
 35 O    -0.00000    0.03021    2.20145
 36 O     0.00000   -0.00709    0.20205
 37 Mo    0.00000   -0.37251    0.01571
 38 Mo    0.00000   -0.00239    0.01769
 39 O     0.01799   -0.00909    0.01998
 40 O    -0.01799   -0.00909    0.01998
 41 O     0.00000   -0.02239    0.30783
 42 O     0.00000    0.00040   -0.04983
 43 Mo   -0.00000    0.08081   -0.53075
 44 Mo    0.00000   -0.10910   -3.52888
 45 O     0.07209    0.25259    0.66327
 46 O    -0.07209    0.25259    0.66327
 47 O     0.00000   -0.12005    0.26395
 48 O     0.00000   -0.00478    0.74908
 49 Mo   -0.00000    0.02387   -3.06678
 50 Mo   -0.00000    0.00491    2.34532
 51 O     2.47598   -0.00051   -0.42709
 52 O    -2.47598   -0.00051   -0.42709
 53 O    -0.00000    0.01729    2.32507
 54 O    -0.00000    0.00661   -2.99191
 55 Mo    0.00000   -0.03707    0.12941
 56 Mo    0.00000   -0.04871   -0.08595
 57 O     2.60705    0.02259   -0.26975
 58 O    -2.60705    0.02259   -0.26975
 59 O     0.00000   -0.06729    2.43270
 60 O     0.00000   -0.09535    0.09841
 61 Mo   -0.00000    0.39837    0.10416
 62 Mo    0.00000   -0.03177   -0.00840
 63 O     0.00582    0.00912    0.02720
 64 O    -0.00582    0.00912    0.02720
 65 O     0.00000   -0.00175   -0.21624
 66 O    -0.00000    0.01247    0.01597
 67 Mo    0.00000   -0.09031   -0.67431
 68 Mo   -0.00000    0.06381    0.26110
 69 O     0.04191   -0.24365    0.80034
 70 O    -0.04191   -0.24365    0.80034
 71 O    -0.00000    0.30179    0.22038
 72 N     0.00000   -0.00337   -0.00002
 73 N     0.00000   -0.01902    0.02515
 74 O     0.00000   -0.06523    0.05069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.382785   24.745697    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.725893   25.836834    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.129442   26.955606    ( 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  23:43:00  -4.86   +inf  -632.502594    3      1      
iter:   2  23:45:21  -4.30  -3.31  -632.540536    3      1      
iter:   3  23:47:38  -4.39  -2.78  -632.503821    3      1      
iter:   4  23:49:55  -4.86  -3.01  -632.497596    3      1      
iter:   5  23:52:14  -5.54  -4.21  -632.497162    2      1      
iter:   6  23:54:33  -5.98  -4.55  -632.497187    2      1      
iter:   7  23:56:51  -6.25  -4.95  -632.497158    2      1      
iter:   8  23:59:07  -6.56  -5.12  -632.497191    2      1      
iter:   9  00:01:23  -7.03  -5.21  -632.497118    2      1      
iter:  10  00:03:40  -7.21  -4.94  -632.497176    2      1      
iter:  11  00:05:57  -7.56  -5.13  -632.497257    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243785, -42.956484, 0.293364) |e|*Ang

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

Kinetic:       +212.263427
Potential:     -418.189386
External:        +0.000000
XC:            -438.789157
Entropy (-ST):   -1.445859
Local:          +12.940789
--------------------------
Free energy:   -633.220186
Extrapolated:  -632.497257

Fermi level: -4.57613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48138    0.06209
  0   319     -4.46544    0.05521
  0   320     -4.44760    0.04815
  0   321     -4.39050    0.03003

  1   318     -4.70328    0.34711
  1   319     -4.67867    0.32713
  1   320     -4.66656    0.31638
  1   321     -4.59562    0.24381



Forces in eV/Ang:
  0 O    -0.00000    0.00756    0.75530
  1 Mo    0.00000   -0.01054   -3.03863
  2 Mo    0.00000   -0.00242    2.35089
  3 O     2.47508    0.00083   -0.42551
  4 O    -2.47508    0.00083   -0.42551
  5 O     0.00000   -0.01866    2.32881
  6 O    -0.00000    0.00116   -3.01738
  7 Mo    0.00000   -0.17482   -0.17102
  8 Mo   -0.00000    0.07647   -0.22721
  9 O     2.61437    0.01991   -0.23800
 10 O    -2.61437    0.01991   -0.23800
 11 O     0.00000   -0.03848    2.20396
 12 O    -0.00000    0.10516    0.10794
 13 Mo    0.00000   -0.04324    0.03246
 14 Mo   -0.00000    0.04691   -0.03648
 15 O     0.00168    0.00046   -0.00180
 16 O    -0.00168    0.00046   -0.00180
 17 O    -0.00000    0.01443    0.00897
 18 O    -0.00000    0.01702    0.03989
 19 Mo    0.00000   -0.03025    0.06240
 20 Mo   -0.00000    0.05760    0.03593
 21 O    -0.05319    0.03965   -0.01943
 22 O     0.05319    0.03965   -0.01943
 23 O     0.00000   -0.16998    0.26115
 24 O     0.00000   -0.00167    0.75569
 25 Mo    0.00000   -0.02163   -3.07796
 26 Mo    0.00000   -0.00227    2.36043
 27 O     2.48070   -0.00042   -0.42638
 28 O    -2.48070   -0.00042   -0.42638
 29 O    -0.00000    0.01140    2.33809
 30 O     0.00000   -0.01521   -3.00057
 31 Mo   -0.00000    0.25633   -0.08255
 32 Mo    0.00000   -0.01065   -0.04604
 33 O     2.61271   -0.02732   -0.25826
 34 O    -2.61271   -0.02732   -0.25826
 35 O    -0.00000    0.03021    2.20137
 36 O     0.00000   -0.00713    0.20185
 37 Mo    0.00000   -0.37241    0.01505
 38 Mo    0.00000   -0.00230    0.01717
 39 O     0.01832   -0.00903    0.01993
 40 O    -0.01832   -0.00903    0.01993
 41 O     0.00000   -0.02255    0.30648
 42 O     0.00000    0.00052   -0.04958
 43 Mo   -0.00000    0.08105   -0.52907
 44 Mo    0.00000   -0.11110   -3.52590
 45 O     0.07204    0.25138    0.66655
 46 O    -0.07204    0.25138    0.66655
 47 O     0.00000   -0.12055    0.26544
 48 O     0.00000   -0.00480    0.74949
 49 Mo   -0.00000    0.02389   -3.06827
 50 Mo   -0.00000    0.00492    2.34322
 51 O     2.47467   -0.00051   -0.42782
 52 O    -2.47467   -0.00051   -0.42782
 53 O    -0.00000    0.01729    2.32400
 54 O    -0.00000    0.00657   -2.99337
 55 Mo    0.00000   -0.03706    0.12839
 56 Mo    0.00000   -0.04874   -0.08693
 57 O     2.60707    0.02258   -0.27046
 58 O    -2.60707    0.02258   -0.27046
 59 O     0.00000   -0.06730    2.43261
 60 O     0.00000   -0.09526    0.09828
 61 Mo   -0.00000    0.39865    0.10370
 62 Mo    0.00000   -0.03189   -0.00868
 63 O     0.00613    0.00902    0.02717
 64 O    -0.00613    0.00902    0.02717
 65 O     0.00000   -0.00200   -0.21631
 66 O    -0.00000    0.01242    0.01627
 67 Mo    0.00000   -0.09014   -0.67285
 68 Mo   -0.00000    0.06339    0.26290
 69 O     0.04257   -0.24299    0.80151
 70 O    -0.04257   -0.24299    0.80151
 71 O    -0.00000    0.30182    0.22151
 72 N     0.00000   -0.01559    0.00753
 73 N     0.00000   -0.05690    0.01519
 74 O     0.00000   -0.07851    0.07422

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.380658   24.746228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.725468   25.836943    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.129489   26.956037    ( 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  00:21:03  -4.38   +inf  -632.555311    2      1      
iter:   2  00:23:20  -2.72  -2.66  -635.686898    2      1      
iter:   3  00:25:38  -3.07  -1.85  -632.507335    2      1      
iter:   4  00:27:55  -3.69  -3.21  -632.496409    3      1      
iter:   5  00:30:11  -4.31  -3.55  -632.499774    3      1      
iter:   6  00:32:28  -4.53  -3.65  -632.497385    2      1      
iter:   7  00:34:45  -4.89  -4.17  -632.497394    2      1      
iter:   8  00:37:02  -5.22  -4.41  -632.497562    2      1      
iter:   9  00:39:19  -5.52  -4.30  -632.497345    2      1      
iter:  10  00:41:37  -5.81  -4.65  -632.497311    2      1      
iter:  11  00:43:55  -6.12  -4.60  -632.497472    2      1      
iter:  12  00:46:13  -6.38  -4.56  -632.497417    2      1      
iter:  13  00:48:31  -6.56  -4.61  -632.497265    2      1      
iter:  14  00:50:50  -6.88  -5.00  -632.497337    2      1      
iter:  15  00:53:08  -7.05  -4.84  -632.497289    2      1      
iter:  16  00:55:18  -7.21  -5.06  -632.497225    2      1      
iter:  17  00:57:24  -7.56  -5.22  -632.497265    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243809, -42.957872, 0.292774) |e|*Ang

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

Kinetic:       +212.190115
Potential:     -418.131604
External:        +0.000000
XC:            -438.772509
Entropy (-ST):   -1.445967
Local:          +12.939716
--------------------------
Free energy:   -633.220249
Extrapolated:  -632.497265

Fermi level: -4.57654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48171    0.06205
  0   319     -4.46596    0.05526
  0   320     -4.44835    0.04827
  0   321     -4.39100    0.03005

  1   318     -4.70351    0.34697
  1   319     -4.67922    0.32724
  1   320     -4.66700    0.31640
  1   321     -4.59632    0.24413



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75462
  1 Mo    0.00000   -0.01055   -3.03812
  2 Mo    0.00000   -0.00242    2.35170
  3 O     2.47571    0.00083   -0.42509
  4 O    -2.47571    0.00083   -0.42509
  5 O     0.00000   -0.01868    2.32923
  6 O    -0.00000    0.00116   -3.01665
  7 Mo    0.00000   -0.17479   -0.17041
  8 Mo   -0.00000    0.07647   -0.22696
  9 O     2.61456    0.01991   -0.23762
 10 O    -2.61456    0.01991   -0.23762
 11 O     0.00000   -0.03847    2.20419
 12 O    -0.00000    0.10506    0.10792
 13 Mo    0.00000   -0.04336    0.03296
 14 Mo   -0.00000    0.04690   -0.03628
 15 O     0.00157    0.00047   -0.00165
 16 O    -0.00157    0.00047   -0.00165
 17 O    -0.00000    0.01548    0.00919
 18 O    -0.00000    0.01709    0.03975
 19 Mo    0.00000   -0.02983    0.06261
 20 Mo   -0.00000    0.05489    0.03661
 21 O    -0.05379    0.03940   -0.01939
 22 O     0.05379    0.03940   -0.01939
 23 O     0.00000   -0.17028    0.26044
 24 O     0.00000   -0.00167    0.75499
 25 Mo    0.00000   -0.02160   -3.07742
 26 Mo    0.00000   -0.00227    2.36126
 27 O     2.48132   -0.00042   -0.42595
 28 O    -2.48132   -0.00042   -0.42595
 29 O    -0.00000    0.01142    2.33853
 30 O     0.00000   -0.01524   -2.99982
 31 Mo   -0.00000    0.25634   -0.08195
 32 Mo    0.00000   -0.01067   -0.04575
 33 O     2.61289   -0.02732   -0.25793
 34 O    -2.61289   -0.02732   -0.25793
 35 O    -0.00000    0.03021    2.20157
 36 O     0.00000   -0.00715    0.20176
 37 Mo    0.00000   -0.37201    0.01594
 38 Mo    0.00000   -0.00228    0.01745
 39 O     0.01831   -0.00906    0.02008
 40 O    -0.01831   -0.00906    0.02008
 41 O     0.00000   -0.02282    0.31065
 42 O     0.00000    0.00078   -0.04988
 43 Mo   -0.00000    0.08086   -0.52931
 44 Mo    0.00000   -0.11039   -3.51779
 45 O     0.07054    0.25202    0.66541
 46 O    -0.07054    0.25202    0.66541
 47 O     0.00000   -0.12019    0.26511
 48 O     0.00000   -0.00479    0.74882
 49 Mo   -0.00000    0.02386   -3.06775
 50 Mo   -0.00000    0.00492    2.34404
 51 O     2.47530   -0.00051   -0.42740
 52 O    -2.47530   -0.00051   -0.42740
 53 O    -0.00000    0.01730    2.32441
 54 O    -0.00000    0.00660   -2.99264
 55 Mo    0.00000   -0.03707    0.12898
 56 Mo    0.00000   -0.04872   -0.08680
 57 O     2.60724    0.02258   -0.27011
 58 O    -2.60724    0.02258   -0.27011
 59 O     0.00000   -0.06730    2.43291
 60 O     0.00000   -0.09516    0.09834
 61 Mo   -0.00000    0.39867    0.10456
 62 Mo    0.00000   -0.03189   -0.00841
 63 O     0.00609    0.00904    0.02731
 64 O    -0.00609    0.00904    0.02731
 65 O     0.00000   -0.00248   -0.21620
 66 O    -0.00000    0.01231    0.01592
 67 Mo    0.00000   -0.09044   -0.67248
 68 Mo   -0.00000    0.06344    0.26209
 69 O     0.04124   -0.24392    0.80042
 70 O    -0.04124   -0.24392    0.80042
 71 O    -0.00000    0.30159    0.22110
 72 N     0.00000   -0.00296    0.01138
 73 N     0.00000   -0.03951    0.03060
 74 O     0.00000   -0.08655    0.03518

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
                                   
            O    O                 
                 N                 
          O         Mo             
           Mo   ON 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    1.381087   24.746231    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.725327   25.837037    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    2.129755   26.955977    ( 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  01:03:41  -5.61   +inf  -632.497322    2      1      
iter:   2  01:05:59  -4.22  -3.42  -632.622532    3      1      
iter:   3  01:08:17  -4.51  -2.56  -632.498146    3      1      
iter:   4  01:10:36  -5.15  -4.00  -632.497306    2      1      
iter:   5  01:12:55  -5.57  -4.71  -632.497283    2      1      
iter:   6  01:15:13  -5.96  -5.00  -632.497295    2      1      
iter:   7  01:17:31  -6.21  -4.91  -632.497221    2      1      
iter:   8  01:19:47  -6.54  -5.43  -632.497248    2      1      
iter:   9  01:22:04  -6.86  -5.45  -632.497228    2      1      
iter:  10  01:24:22  -7.22  -5.48  -632.497245    2      1      
iter:  11  01:26:39  -7.51  -5.51  -632.497260    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243789, -42.957690, 0.292632) |e|*Ang

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

Kinetic:       +212.213352
Potential:     -418.151512
External:        +0.000000
XC:            -438.776338
Entropy (-ST):   -1.445938
Local:          +12.940207
--------------------------
Free energy:   -633.220228
Extrapolated:  -632.497260

Fermi level: -4.57666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.48186    0.06206
  0   319     -4.46608    0.05526
  0   320     -4.44842    0.04826
  0   321     -4.39112    0.03005

  1   318     -4.70364    0.34699
  1   319     -4.67935    0.32726
  1   320     -4.66712    0.31641
  1   321     -4.59641    0.24410



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.75479
  1 Mo    0.00000   -0.01054   -3.03794
  2 Mo    0.00000   -0.00242    2.35162
  3 O     2.47594    0.00083   -0.42509
  4 O    -2.47594    0.00083   -0.42509
  5 O     0.00000   -0.01867    2.32956
  6 O    -0.00000    0.00117   -3.01661
  7 Mo    0.00000   -0.17477   -0.17019
  8 Mo   -0.00000    0.07645   -0.22660
  9 O     2.61458    0.01991   -0.23744
 10 O    -2.61458    0.01991   -0.23744
 11 O     0.00000   -0.03846    2.20460
 12 O    -0.00000    0.10505    0.10830
 13 Mo    0.00000   -0.04348    0.03324
 14 Mo   -0.00000    0.04693   -0.03580
 15 O     0.00156    0.00046   -0.00125
 16 O    -0.00156    0.00046   -0.00125
 17 O    -0.00000    0.01537    0.00961
 18 O    -0.00000    0.01717    0.03994
 19 Mo    0.00000   -0.02998    0.06311
 20 Mo   -0.00000    0.05448    0.03641
 21 O    -0.05409    0.03950   -0.01874
 22 O     0.05409    0.03950   -0.01874
 23 O     0.00000   -0.17024    0.26031
 24 O     0.00000   -0.00167    0.75518
 25 Mo    0.00000   -0.02162   -3.07727
 26 Mo    0.00000   -0.00227    2.36118
 27 O     2.48155   -0.00042   -0.42596
 28 O    -2.48155   -0.00042   -0.42596
 29 O    -0.00000    0.01141    2.33888
 30 O     0.00000   -0.01523   -2.99980
 31 Mo   -0.00000    0.25631   -0.08173
 32 Mo    0.00000   -0.01065   -0.04540
 33 O     2.61296   -0.02734   -0.25773
 34 O    -2.61296   -0.02734   -0.25773
 35 O    -0.00000    0.03022    2.20194
 36 O     0.00000   -0.00712    0.20211
 37 Mo    0.00000   -0.37215    0.01599
 38 Mo    0.00000   -0.00231    0.01796
 39 O     0.01822   -0.00905    0.02046
 40 O    -0.01822   -0.00905    0.02046
 41 O     0.00000   -0.02281    0.31008
 42 O     0.00000    0.00053   -0.04977
 43 Mo   -0.00000    0.08103   -0.52900
 44 Mo    0.00000   -0.10927   -3.51878
 45 O     0.07087    0.25226    0.66530
 46 O    -0.07087    0.25226    0.66530
 47 O     0.00000   -0.12011    0.26490
 48 O     0.00000   -0.00479    0.74899
 49 Mo   -0.00000    0.02388   -3.06759
 50 Mo   -0.00000    0.00491    2.34396
 51 O     2.47552   -0.00051   -0.42740
 52 O    -2.47552   -0.00051   -0.42740
 53 O    -0.00000    0.01729    2.32475
 54 O    -0.00000    0.00658   -2.99261
 55 Mo    0.00000   -0.03706    0.12917
 56 Mo    0.00000   -0.04872   -0.08641
 57 O     2.60729    0.02260   -0.26992
 58 O    -2.60729    0.02260   -0.26992
 59 O     0.00000   -0.06730    2.43319
 60 O     0.00000   -0.09518    0.09878
 61 Mo   -0.00000    0.39874    0.10467
 62 Mo    0.00000   -0.03188   -0.00797
 63 O     0.00601    0.00904    0.02769
 64 O    -0.00601    0.00904    0.02769
 65 O     0.00000   -0.00249   -0.21626
 66 O    -0.00000    0.01240    0.01610
 67 Mo    0.00000   -0.09035   -0.67215
 68 Mo   -0.00000    0.06405    0.26288
 69 O     0.04124   -0.24393    0.80081
 70 O    -0.04124   -0.24393    0.80081
 71 O    -0.00000    0.30166    0.22119
 72 N     0.00000   -0.01175    0.00678
 73 N     0.00000   -0.03522    0.03595
 74 O     0.00000   -0.08767    0.03785

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   227.928   225.334   0.2% |
 Symmetrize density:                         2.595     2.595   0.0% |
Forces:                                   1360.256  1360.256   1.1% |
Hamiltonian:                                74.885     0.006   0.0% |
 Atomic:                                    14.479     0.051   0.0% |
  XC Correction:                            14.428    14.428   0.0% |
 Calculate atomic Hamiltonians:              2.470     2.470   0.0% |
 Communicate:                                3.073     3.073   0.0% |
 Hartree integrate/restrict:                 0.908     0.908   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   20.354     0.781   0.0% |
  Communicate bwd 0:                         1.352     1.352   0.0% |
  Communicate bwd 1:                         2.815     2.815   0.0% |
  Communicate fwd 0:                         0.652     0.652   0.0% |
  Communicate fwd 1:                         3.113     3.113   0.0% |
  fft:                                       6.747     6.747   0.0% |
  fft2:                                      4.893     4.893   0.0% |
 XC 3D grid:                                33.474    33.474   0.0% |
 vbar:                                       0.119     0.119   0.0% |
LCAO initialization:                        30.960     0.485   0.0% |
 LCAO eigensolver:                           7.946     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.621     7.621   0.0% |
  Orbital Layouts:                           0.285     0.285   0.0% |
  Potential matrix:                          0.015     0.015   0.0% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              21.120    21.120   0.0% |
 Set positions (LCAO WFS):                   1.409     0.968   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.272     0.272   0.0% |
  mktci:                                     0.161     0.161   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                               80382.890   333.307   0.3% |
 Davidson:                               78178.593 13491.589  10.8% |---|
  Apply hamiltonian:                     10899.380 10899.380   8.7% |--|
  Subspace diag:                         12642.690     0.090   0.0% |
   calc_h_matrix:                         4727.709  3189.484   2.6% ||
    Apply hamiltonian:                    1538.225  1538.225   1.2% |
   diagonalize:                            142.645   142.645   0.1% |
   rotate_psi:                            7772.246  7772.246   6.2% |-|
  calc. matrices:                        25017.276 21943.254  17.5% |------|
   Apply hamiltonian:                     3074.023  3074.023   2.5% ||
  diagonalize:                             669.408   669.408   0.5% |
  rotate_psi:                            15458.250 15458.250  12.4% |----|
 Density:                                  224.991     0.022   0.0% |
  Atomic density matrices:                   6.384     6.384   0.0% |
  Mix:                                      18.633    18.633   0.0% |
  Multipole moments:                         0.633     0.633   0.0% |
  Pseudo density:                          199.319   166.078   0.1% |
   Symmetrize density:                      33.241    33.241   0.0% |
 Hamiltonian:                             1024.947     0.084   0.0% |
  Atomic:                                  193.971     0.721   0.0% |
   XC Correction:                          193.250   193.250   0.2% |
  Calculate atomic Hamiltonians:            33.187    33.187   0.0% |
  Communicate:                              42.412    42.412   0.0% |
  Hartree integrate/restrict:               12.469    12.469   0.0% |
  Poisson:                                 277.196    10.462   0.0% |
   Communicate bwd 0:                       18.465    18.465   0.0% |
   Communicate bwd 1:                       37.791    37.791   0.0% |
   Communicate fwd 0:                        8.846     8.846   0.0% |
   Communicate fwd 1:                       43.007    43.007   0.0% |
   fft:                                     91.743    91.743   0.1% |
   fft2:                                    66.882    66.882   0.1% |
  XC 3D grid:                              463.968   463.968   0.4% |
  vbar:                                      1.661     1.661   0.0% |
 Orthonormalize:                           621.051     0.012   0.0% |
  calc_s_matrix:                            88.028    88.028   0.1% |
  inverse-cholesky:                        250.890   250.890   0.2% |
  projections:                               0.003     0.003   0.0% |
  rotate_psi_s:                            282.118   282.118   0.2% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                   42992.897 42992.897  34.4% |-------------|
-------------------------------------------------------------------
Total:                                             125069.848 100.0%

Date: Sat May 15 01:34:32 2021
