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

User:   hao@node056.cluster
Date:   Wed Jan 12 12:18:26 2022
Arch:   x86_64
Pid:    64653
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: -2744429.982368

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: 157.98 MiB
  Calculator: 1174.19 MiB
    Density: 82.33 MiB
      Arrays: 17.70 MiB
      Localized functions: 57.90 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.33 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.76 MiB
    Wavefunctions: 1076.53 MiB
      Arrays psit_nG: 518.85 MiB
      Eigensolver: 548.22 MiB
      Projections: 1.59 MiB
      Projectors: 7.88 MiB

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

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 385
Bands to converge: occupied states only
Number of valence electrons: 634

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   ON  Mo O           
        O   O                      
         Mo   O    Mo O            
          O      Mo                
       Mo   Oo     OO              
        O Mo   O O  Mo  O          
            OO    MoO  O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O     OO             
       Mo   MO   MoOO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736417   24.705969    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.244035   25.695112    ( 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  12:21:51  +0.95   +inf  -760.636126    2      1      
iter:   2  12:24:18  +0.14  -0.94  -719.522379    35     1      
iter:   3  12:26:44  +0.47  -0.99  -659.492909    37     1      
iter:   4  12:29:11  +0.33  -1.18  -803.937228    34     1      
iter:   5  12:31:35  -0.48  -0.94  -649.831122    36     1      
iter:   6  12:33:40  -0.59  -1.30  -632.700255    4      1      
iter:   7  12:35:44  -1.12  -1.40  -630.638413    36     1      
iter:   8  12:37:49  -1.59  -1.44  -630.496402    3      1      
iter:   9  12:39:53  -1.39  -1.46  -630.775356    34     1      
iter:  10  12:41:58  -1.49  -1.55  -631.886622    3      1      
iter:  11  12:44:02  -1.42  -1.68  -632.871109    3      1      
iter:  12  12:46:07  -1.92  -1.69  -630.354718    3      1      
iter:  13  12:48:11  -1.87  -1.93  -629.862454    3      1      
iter:  14  12:50:16  -2.06  -2.18  -629.849513    3      1      
iter:  15  12:52:20  -2.35  -2.28  -629.784563    3      1      
iter:  16  12:54:25  -2.71  -2.40  -629.799032    3      1      
iter:  17  12:56:29  -3.08  -2.41  -629.776813    3      1      
iter:  18  12:58:34  -2.83  -2.44  -629.976665    3      1      
iter:  19  13:00:38  -3.11  -2.38  -629.733956    3      1      
iter:  20  13:02:43  -3.49  -2.73  -629.728313    2      1      
iter:  21  13:04:47  -3.54  -2.94  -629.732670    3      1      
iter:  22  13:06:52  -3.81  -3.16  -629.737284    2      1      
iter:  23  13:08:57  -4.28  -3.15  -629.732264    2      1      
iter:  24  13:11:01  -4.78  -3.33  -629.734027    2      1      
iter:  25  13:13:06  -4.99  -3.31  -629.731677    3      1      
iter:  26  13:15:10  -5.22  -3.40  -629.730957    3      1      
iter:  27  13:17:15  -5.41  -3.46  -629.731147    2      1      
iter:  28  13:19:19  -5.42  -3.49  -629.730529    2      1      
iter:  29  13:21:23  -5.53  -3.53  -629.731278    2      1      
iter:  30  13:23:27  -5.80  -3.56  -629.730476    2      1      
iter:  31  13:25:30  -5.81  -3.62  -629.731092    2      1      
iter:  32  13:27:33  -5.88  -3.68  -629.731455    3      1      
iter:  33  13:29:36  -6.07  -3.69  -629.730917    2      1      
iter:  34  13:31:39  -6.16  -3.81  -629.731197    2      1      
iter:  35  13:33:42  -6.00  -3.84  -629.730876    2      1      
iter:  36  13:35:45  -6.05  -3.97  -629.731441    2      1      
iter:  37  13:37:48  -6.46  -3.98  -629.731253    2      1      
iter:  38  13:39:51  -6.34  -4.09  -629.730966    3      1      
iter:  39  13:41:54  -6.63  -4.14  -629.731166    2      1      
iter:  40  13:43:56  -6.70  -4.25  -629.731009    2      1      
iter:  41  13:45:57  -6.89  -4.38  -629.731075    2      1      
iter:  42  13:47:58  -6.87  -4.50  -629.730947    2      1      
iter:  43  13:49:59  -7.66  -4.63  -629.730990    2      1      

Converged after 43 iterations.

Dipole moment: (-59.243381, -43.701321, 0.037034) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.817617
Potential:     -419.781501
External:        +0.000000
XC:            -434.570785
Entropy (-ST):   -1.303347
Local:          +12.455351
--------------------------
Free energy:   -630.382663
Extrapolated:  -629.730990

Fermi level: -4.82412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74369    0.06869
  0   316     -4.69604    0.04832
  0   317     -4.61762    0.02501
  0   318     -4.57703    0.01732

  1   315     -4.92707    0.32748
  1   316     -4.91874    0.32016
  1   317     -4.86993    0.27225
  1   318     -4.83672    0.23621



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77148
  1 Mo    0.00000   -0.00744   -3.09196
  2 Mo   -0.00000    0.00007    2.37080
  3 O     2.47665    0.00108   -0.42813
  4 O    -2.47665    0.00108   -0.42813
  5 O    -0.00000    0.00339    2.37580
  6 O     0.00000   -0.00052   -3.05642
  7 Mo    0.00000   -0.19252    0.14829
  8 Mo   -0.00000    0.00061   -0.72694
  9 O     2.62574    0.02506   -0.21502
 10 O    -2.62574    0.02506   -0.21502
 11 O    -0.00000    0.00661    2.33919
 12 O    -0.00000    0.01552    0.01577
 13 Mo    0.00000   -0.01692   -0.01428
 14 Mo   -0.00000    0.02519   -0.00069
 15 O     0.00973    0.00149    0.01946
 16 O    -0.00973    0.00149    0.01946
 17 O     0.00000   -0.02438   -0.00581
 18 O    -0.00000    0.00486    0.02395
 19 Mo   -0.00000    0.00926    0.03147
 20 Mo   -0.00000    0.19673   -0.07160
 21 O    -0.08662    0.04166    0.10162
 22 O     0.08662    0.04166    0.10162
 23 O     0.00000   -0.04161   -0.00782
 24 O     0.00000   -0.00279    0.76938
 25 Mo   -0.00000    0.00184   -3.09243
 26 Mo    0.00000   -0.00338    2.36276
 27 O     2.47563   -0.00090   -0.42832
 28 O    -2.47563   -0.00090   -0.42832
 29 O    -0.00000    0.00992    2.37089
 30 O     0.00000   -0.00746   -3.02187
 31 Mo   -0.00000    0.20786    0.14785
 32 Mo    0.00000   -0.01308   -0.58622
 33 O     2.62554   -0.02017   -0.21538
 34 O    -2.62554   -0.02017   -0.21538
 35 O    -0.00000    0.06627    2.30582
 36 O     0.00000   -0.00616    0.03030
 37 Mo    0.00000   -0.00456    0.02292
 38 Mo    0.00000   -0.00819    0.00541
 39 O    -0.00354   -0.00285    0.01082
 40 O     0.00354   -0.00285    0.01082
 41 O    -0.00000    0.04113   -0.01553
 42 O     0.00000    0.00196   -0.00411
 43 Mo    0.00000   -0.02575   -0.02918
 44 Mo    0.00000   -0.02195   -0.05415
 45 O     0.06797    0.04596   -0.11095
 46 O    -0.06797    0.04596   -0.11095
 47 O     0.00000   -0.00609    0.01699
 48 O    -0.00000    0.00341    0.76900
 49 Mo    0.00000   -0.00135   -3.08404
 50 Mo   -0.00000    0.00305    2.36385
 51 O     2.46477    0.00019   -0.42973
 52 O    -2.46477    0.00019   -0.42973
 53 O     0.00000   -0.00313    2.36940
 54 O    -0.00000    0.00600   -3.02379
 55 Mo   -0.00000    0.00241    0.38641
 56 Mo   -0.00000    0.00819   -0.59044
 57 O     2.61026    0.00284   -0.24360
 58 O    -2.61026    0.00284   -0.24360
 59 O     0.00000   -0.06186    2.31956
 60 O     0.00000   -0.01861    0.01300
 61 Mo    0.00000   -0.01899    0.00348
 62 Mo    0.00000   -0.03130   -0.00362
 63 O     0.00568   -0.01485    0.00062
 64 O    -0.00568   -0.01485    0.00062
 65 O    -0.00000    0.01269   -0.01747
 66 O    -0.00000    0.00113    0.01949
 67 Mo   -0.00000    0.01452    0.00489
 68 Mo    0.00000   -0.04919    0.09035
 69 O     0.00412    0.01069    0.01101
 70 O    -0.00412    0.01069    0.01101
 71 O     0.00000   -0.03623   -0.01370
 72 N     0.00000   -0.19788   -0.05749
 73 N     0.00000   -0.05785    0.35916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.734995   24.704627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.246623   25.697910    ( 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  14:36:16  -3.68   +inf  -629.829822    4      1      
iter:   2  14:38:40  -2.80  -2.66  -631.566006    3      1      
iter:   3  14:41:03  -3.17  -1.95  -629.770175    4      1      
iter:   4  14:43:27  -3.56  -2.79  -629.736280    3      1      
iter:   5  14:45:51  -4.25  -3.45  -629.731738    3      1      
iter:   6  14:48:15  -4.40  -3.87  -629.730204    3      1      
iter:   7  14:50:38  -4.68  -3.94  -629.729624    3      1      
iter:   8  14:53:01  -4.95  -3.78  -629.730464    2      1      
iter:   9  14:55:25  -5.37  -4.18  -629.729783    2      1      
iter:  10  14:57:49  -5.70  -3.96  -629.730254    2      1      
iter:  11  15:00:13  -5.77  -4.14  -629.730327    2      1      
iter:  12  15:02:36  -6.09  -4.42  -629.730354    2      1      
iter:  13  15:04:59  -6.15  -4.48  -629.730334    2      1      
iter:  14  15:07:23  -6.31  -4.59  -629.729981    2      1      
iter:  15  15:09:46  -6.61  -4.37  -629.730398    2      1      
iter:  16  15:12:10  -6.91  -4.57  -629.730124    2      1      
iter:  17  15:14:33  -7.03  -4.66  -629.730110    2      1      
iter:  18  15:16:57  -7.05  -4.58  -629.730177    2      1      
iter:  19  15:19:20  -7.42  -4.87  -629.730197    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243601, -43.696229, 0.029024) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.765093
Potential:     -418.893884
External:        +0.000000
XC:            -434.403681
Entropy (-ST):   -1.303698
Local:          +12.454124
--------------------------
Free energy:   -630.382046
Extrapolated:  -629.730197

Fermi level: -4.83187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75134    0.06864
  0   316     -4.70397    0.04838
  0   317     -4.62532    0.02500
  0   318     -4.58476    0.01731

  1   315     -4.93489    0.32753
  1   316     -4.92641    0.32008
  1   317     -4.87754    0.27210
  1   318     -4.84464    0.23639



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77123
  1 Mo    0.00000   -0.00750   -3.09260
  2 Mo   -0.00000    0.00007    2.37095
  3 O     2.47751    0.00107   -0.42843
  4 O    -2.47751    0.00107   -0.42843
  5 O    -0.00000    0.00339    2.37584
  6 O     0.00000   -0.00049   -3.05715
  7 Mo    0.00000   -0.19250    0.14755
  8 Mo   -0.00000    0.00060   -0.72615
  9 O     2.62568    0.02501   -0.21535
 10 O    -2.62568    0.02501   -0.21535
 11 O    -0.00000    0.00660    2.33854
 12 O    -0.00000    0.01546    0.01530
 13 Mo    0.00000   -0.01693   -0.01291
 14 Mo   -0.00000    0.02520    0.00048
 15 O     0.00972    0.00126    0.01956
 16 O    -0.00972    0.00126    0.01956
 17 O     0.00000   -0.02204   -0.01278
 18 O    -0.00000    0.00483    0.02344
 19 Mo    0.00000    0.00769    0.03558
 20 Mo   -0.00000    0.19659   -0.03973
 21 O    -0.08609    0.03905    0.09795
 22 O     0.08609    0.03905    0.09795
 23 O     0.00000   -0.04222   -0.01224
 24 O     0.00000   -0.00281    0.76912
 25 Mo   -0.00000    0.00192   -3.09306
 26 Mo    0.00000   -0.00340    2.36284
 27 O     2.47648   -0.00090   -0.42863
 28 O    -2.47648   -0.00090   -0.42863
 29 O    -0.00000    0.00992    2.37103
 30 O     0.00000   -0.00753   -3.02261
 31 Mo   -0.00000    0.20784    0.14712
 32 Mo    0.00000   -0.01306   -0.58555
 33 O     2.62546   -0.02012   -0.21573
 34 O    -2.62546   -0.02012   -0.21573
 35 O    -0.00000    0.06623    2.30548
 36 O     0.00000   -0.00608    0.02991
 37 Mo    0.00000   -0.00446    0.02364
 38 Mo    0.00000   -0.00836    0.00711
 39 O    -0.00349   -0.00264    0.01098
 40 O     0.00349   -0.00264    0.01098
 41 O    -0.00000    0.04187   -0.01480
 42 O    -0.00000    0.00209   -0.00558
 43 Mo    0.00000   -0.02315   -0.02504
 44 Mo    0.00000   -0.02678   -0.04768
 45 O     0.07041    0.04915   -0.11533
 46 O    -0.07041    0.04915   -0.11533
 47 O     0.00000   -0.00472    0.01444
 48 O    -0.00000    0.00342    0.76874
 49 Mo    0.00000   -0.00135   -3.08462
 50 Mo   -0.00000    0.00307    2.36391
 51 O     2.46564    0.00019   -0.43004
 52 O    -2.46564    0.00019   -0.43004
 53 O     0.00000   -0.00314    2.36959
 54 O    -0.00000    0.00605   -3.02451
 55 Mo   -0.00000    0.00243    0.38565
 56 Mo   -0.00000    0.00820   -0.58991
 57 O     2.61023    0.00285   -0.24389
 58 O    -2.61023    0.00285   -0.24389
 59 O     0.00000   -0.06184    2.31930
 60 O     0.00000   -0.01842    0.01281
 61 Mo    0.00000   -0.01895    0.00303
 62 Mo    0.00000   -0.03113   -0.00249
 63 O     0.00572   -0.01480    0.00080
 64 O    -0.00572   -0.01480    0.00080
 65 O    -0.00000    0.01179   -0.01702
 66 O    -0.00000    0.00115    0.01856
 67 Mo   -0.00000    0.01348    0.01202
 68 Mo    0.00000   -0.04917    0.09190
 69 O     0.00358    0.01092    0.00924
 70 O    -0.00358    0.01092    0.00924
 71 O     0.00000   -0.03685   -0.01603
 72 N    -0.00000    0.11032    0.52432
 73 N     0.00000   -0.37367   -0.21469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.735816   24.706988    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.245842   25.696380    ( 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  15:44:03  -4.07   +inf  -629.743636    3      1      
iter:   2  15:46:27  -3.92  -3.14  -629.814276    4      1      
iter:   3  15:48:51  -4.12  -2.69  -629.744810    3      1      
iter:   4  15:51:14  -4.63  -2.91  -629.733407    3      1      
iter:   5  15:53:38  -5.03  -3.83  -629.733566    3      1      
iter:   6  15:56:02  -4.82  -3.79  -629.732149    3      1      
iter:   7  15:58:25  -5.16  -3.94  -629.732537    2      1      
iter:   8  16:00:55  -5.45  -3.85  -629.731700    2      1      
iter:   9  16:03:18  -5.65  -4.18  -629.731358    2      1      
iter:  10  16:05:41  -6.43  -4.53  -629.731652    2      1      
iter:  11  16:08:05  -6.31  -4.25  -629.731077    2      1      
iter:  12  16:10:27  -6.23  -4.37  -629.731312    2      1      
iter:  13  16:12:50  -6.58  -4.82  -629.731232    2      1      
iter:  14  16:15:13  -6.75  -4.70  -629.731253    2      1      
iter:  15  16:17:37  -7.29  -4.94  -629.731275    2      1      
iter:  16  16:20:00  -7.51  -5.08  -629.731290    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243515, -43.700669, 0.036043) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.460741
Potential:     -419.454009
External:        +0.000000
XC:            -434.542032
Entropy (-ST):   -1.303369
Local:          +12.455695
--------------------------
Free energy:   -630.382974
Extrapolated:  -629.731290

Fermi level: -4.82527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74484    0.06869
  0   316     -4.69722    0.04832
  0   317     -4.61873    0.02500
  0   318     -4.57813    0.01731

  1   315     -4.92820    0.32746
  1   316     -4.91991    0.32017
  1   317     -4.87108    0.27225
  1   318     -4.83786    0.23619



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77059
  1 Mo    0.00000   -0.00746   -3.09296
  2 Mo   -0.00000    0.00006    2.37019
  3 O     2.47721    0.00107   -0.42868
  4 O    -2.47721    0.00107   -0.42868
  5 O    -0.00000    0.00338    2.37582
  6 O     0.00000   -0.00052   -3.05737
  7 Mo    0.00000   -0.19254    0.14712
  8 Mo   -0.00000    0.00060   -0.72691
  9 O     2.62575    0.02506   -0.21526
 10 O    -2.62575    0.02506   -0.21526
 11 O    -0.00000    0.00661    2.33879
 12 O    -0.00000    0.01552    0.01548
 13 Mo    0.00000   -0.01717   -0.01364
 14 Mo   -0.00000    0.02516   -0.00001
 15 O     0.00972    0.00144    0.01952
 16 O    -0.00972    0.00144    0.01952
 17 O     0.00000   -0.02314   -0.00558
 18 O    -0.00000    0.00472    0.02286
 19 Mo    0.00000    0.00777    0.03405
 20 Mo   -0.00000    0.19335   -0.06330
 21 O    -0.08727    0.04176    0.10362
 22 O     0.08727    0.04176    0.10362
 23 O     0.00000   -0.04174   -0.00766
 24 O     0.00000   -0.00279    0.76848
 25 Mo   -0.00000    0.00187   -3.09342
 26 Mo    0.00000   -0.00340    2.36211
 27 O     2.47618   -0.00089   -0.42887
 28 O    -2.47618   -0.00089   -0.42887
 29 O    -0.00000    0.00993    2.37093
 30 O     0.00000   -0.00749   -3.02289
 31 Mo   -0.00000    0.20788    0.14668
 32 Mo    0.00000   -0.01308   -0.58617
 33 O     2.62553   -0.02018   -0.21563
 34 O    -2.62553   -0.02018   -0.21563
 35 O    -0.00000    0.06623    2.30546
 36 O     0.00000   -0.00615    0.03002
 37 Mo    0.00000   -0.00403    0.02285
 38 Mo    0.00000   -0.00843    0.00612
 39 O    -0.00352   -0.00280    0.01091
 40 O     0.00352   -0.00280    0.01091
 41 O    -0.00000    0.04124   -0.01639
 42 O     0.00000    0.00151   -0.00452
 43 Mo    0.00000   -0.02390   -0.02704
 44 Mo    0.00000   -0.02197   -0.05399
 45 O     0.06684    0.04569   -0.10854
 46 O    -0.06684    0.04569   -0.10854
 47 O     0.00000   -0.00682    0.01788
 48 O    -0.00000    0.00340    0.76810
 49 Mo    0.00000   -0.00133   -3.08502
 50 Mo   -0.00000    0.00308    2.36320
 51 O     2.46534    0.00019   -0.43028
 52 O    -2.46534    0.00019   -0.43028
 53 O     0.00000   -0.00314    2.36948
 54 O    -0.00000    0.00603   -3.02481
 55 Mo   -0.00000    0.00242    0.38527
 56 Mo   -0.00000    0.00819   -0.59049
 57 O     2.61029    0.00286   -0.24382
 58 O    -2.61029    0.00286   -0.24382
 59 O     0.00000   -0.06182    2.31924
 60 O     0.00000   -0.01846    0.01281
 61 Mo    0.00000   -0.01906    0.00382
 62 Mo    0.00000   -0.03101   -0.00292
 63 O     0.00568   -0.01484    0.00064
 64 O    -0.00568   -0.01484    0.00064
 65 O    -0.00000    0.01227   -0.01850
 66 O    -0.00000    0.00166    0.01906
 67 Mo   -0.00000    0.01421    0.00820
 68 Mo    0.00000   -0.04918    0.09188
 69 O     0.00377    0.01067    0.01244
 70 O    -0.00377    0.01067    0.01244
 71 O     0.00000   -0.03552   -0.01257
 72 N     0.00000   -0.11742    0.08361
 73 N     0.00000   -0.13176    0.23931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.735207   24.707352    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.247611   25.698100    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:44  -4.35   +inf  -629.754000    3      1      
iter:   2  16:47:07  -3.51  -3.01  -630.070768    3      1      
iter:   3  16:49:32  -3.85  -2.31  -629.738371    3      1      
iter:   4  16:51:55  -4.31  -3.21  -629.732632    3      1      
iter:   5  16:54:18  -4.93  -3.86  -629.730927    3      1      
iter:   6  16:56:42  -5.07  -4.06  -629.730823    3      1      
iter:   7  16:59:05  -5.45  -4.20  -629.730770    2      1      
iter:   8  17:01:29  -5.72  -4.13  -629.731032    2      1      
iter:   9  17:03:52  -6.06  -4.43  -629.731102    2      1      
iter:  10  17:06:15  -6.30  -4.52  -629.731117    2      1      
iter:  11  17:08:39  -6.59  -4.61  -629.731325    2      1      
iter:  12  17:11:01  -7.04  -4.60  -629.731031    2      1      
iter:  13  17:13:24  -6.93  -4.60  -629.731191    2      1      
iter:  14  17:15:47  -7.12  -5.00  -629.731107    2      1      
iter:  15  17:18:10  -7.17  -4.91  -629.731170    2      1      
iter:  16  17:20:34  -7.34  -5.28  -629.731172    2      1      
iter:  17  17:22:56  -7.73  -5.37  -629.731173    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243536, -43.698728, 0.032994) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.072634
Potential:     -419.145148
External:        +0.000000
XC:            -434.461797
Entropy (-ST):   -1.303463
Local:          +12.454869
--------------------------
Free energy:   -630.382904
Extrapolated:  -629.731173

Fermi level: -4.82813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74766    0.06867
  0   316     -4.70008    0.04832
  0   317     -4.62158    0.02500
  0   318     -4.58091    0.01729

  1   315     -4.93103    0.32743
  1   316     -4.92277    0.32017
  1   317     -4.87392    0.27222
  1   318     -4.84076    0.23623



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77109
  1 Mo    0.00000   -0.00749   -3.09253
  2 Mo   -0.00000    0.00006    2.37094
  3 O     2.47727    0.00107   -0.42848
  4 O    -2.47727    0.00107   -0.42848
  5 O    -0.00000    0.00340    2.37587
  6 O     0.00000   -0.00050   -3.05724
  7 Mo    0.00000   -0.19257    0.14735
  8 Mo   -0.00000    0.00060   -0.72670
  9 O     2.62565    0.02504   -0.21533
 10 O    -2.62565    0.02504   -0.21533
 11 O    -0.00000    0.00661    2.33874
 12 O    -0.00000    0.01544    0.01545
 13 Mo    0.00000   -0.01738   -0.01327
 14 Mo   -0.00000    0.02518    0.00022
 15 O     0.00974    0.00140    0.01968
 16 O    -0.00974    0.00140    0.01968
 17 O     0.00000   -0.02201   -0.00511
 18 O    -0.00000    0.00483    0.02320
 19 Mo    0.00000    0.00771    0.03368
 20 Mo   -0.00000    0.19321   -0.05500
 21 O    -0.08697    0.04102    0.09911
 22 O     0.08697    0.04102    0.09911
 23 O     0.00000   -0.04202   -0.01002
 24 O     0.00000   -0.00280    0.76899
 25 Mo   -0.00000    0.00190   -3.09299
 26 Mo    0.00000   -0.00339    2.36287
 27 O     2.47624   -0.00089   -0.42867
 28 O    -2.47624   -0.00089   -0.42867
 29 O    -0.00000    0.00991    2.37100
 30 O     0.00000   -0.00751   -3.02272
 31 Mo   -0.00000    0.20790    0.14691
 32 Mo    0.00000   -0.01305   -0.58595
 33 O     2.62542   -0.02016   -0.21572
 34 O    -2.62542   -0.02016   -0.21572
 35 O    -0.00000    0.06623    2.30550
 36 O     0.00000   -0.00619    0.03004
 37 Mo    0.00000   -0.00366    0.02277
 38 Mo    0.00000   -0.00844    0.00641
 39 O    -0.00346   -0.00277    0.01113
 40 O     0.00346   -0.00277    0.01113
 41 O    -0.00000    0.04115   -0.01507
 42 O     0.00000    0.00172   -0.00482
 43 Mo    0.00000   -0.02347   -0.02709
 44 Mo    0.00000   -0.02452   -0.05140
 45 O     0.06828    0.04655   -0.11290
 46 O    -0.06828    0.04655   -0.11290
 47 O     0.00000   -0.00577    0.01566
 48 O    -0.00000    0.00341    0.76859
 49 Mo    0.00000   -0.00133   -3.08456
 50 Mo   -0.00000    0.00307    2.36395
 51 O     2.46540    0.00019   -0.43008
 52 O    -2.46540    0.00019   -0.43008
 53 O     0.00000   -0.00314    2.36958
 54 O    -0.00000    0.00604   -3.02464
 55 Mo   -0.00000    0.00242    0.38548
 56 Mo   -0.00000    0.00819   -0.59038
 57 O     2.61016    0.00286   -0.24389
 58 O    -2.61016    0.00286   -0.24389
 59 O     0.00000   -0.06183    2.31932
 60 O     0.00000   -0.01828    0.01299
 61 Mo    0.00000   -0.01904    0.00343
 62 Mo    0.00000   -0.03103   -0.00287
 63 O     0.00578   -0.01483    0.00085
 64 O    -0.00578   -0.01483    0.00085
 65 O    -0.00000    0.01219   -0.01768
 66 O    -0.00000    0.00144    0.01904
 67 Mo   -0.00000    0.01389    0.00884
 68 Mo    0.00000   -0.04912    0.08989
 69 O     0.00422    0.01082    0.00943
 70 O    -0.00422    0.01082    0.00943
 71 O     0.00000   -0.03606   -0.01484
 72 N    -0.00000    0.01541    0.33762
 73 N     0.00000   -0.27888   -0.02005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736305   24.713692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.248318   25.697193    ( 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  17:28:32  -3.59   +inf  -629.789283    4      1      
iter:   2  17:30:56  -2.97  -2.73  -630.927659    4      1      
iter:   3  17:33:21  -3.37  -2.07  -629.741107    3      1      
iter:   4  17:35:45  -4.01  -3.01  -629.737443    3      1      
iter:   5  17:38:09  -4.60  -3.45  -629.734189    3      1      
iter:   6  17:40:33  -4.45  -3.78  -629.732200    3      1      
iter:   7  17:42:57  -4.56  -3.68  -629.732444    3      1      
iter:   8  17:45:21  -4.94  -3.68  -629.731173    2      1      
iter:   9  17:47:46  -5.34  -4.04  -629.731131    2      1      
iter:  10  17:50:02  -5.45  -4.08  -629.730103    2      1      
iter:  11  17:52:15  -6.10  -4.00  -629.730782    2      1      
iter:  12  17:54:27  -6.05  -4.22  -629.730486    2      1      
iter:  13  17:56:38  -6.07  -4.37  -629.730439    2      1      
iter:  14  17:58:50  -6.34  -4.51  -629.730700    2      1      
iter:  15  18:01:01  -6.52  -4.53  -629.730742    2      1      
iter:  16  18:03:13  -6.53  -4.52  -629.730603    2      1      
iter:  17  18:05:23  -6.88  -4.86  -629.730526    2      1      
iter:  18  18:07:31  -7.45  -5.20  -629.730491    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243502, -43.707307, 0.044736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +213.088290
Potential:     -419.958258
External:        +0.000000
XC:            -434.664882
Entropy (-ST):   -1.303070
Local:          +12.455895
--------------------------
Free energy:   -630.382026
Extrapolated:  -629.730491

Fermi level: -4.81692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73650    0.06869
  0   316     -4.68894    0.04835
  0   317     -4.61049    0.02503
  0   318     -4.56978    0.01731

  1   315     -4.91988    0.32748
  1   316     -4.91148    0.32009
  1   317     -4.86288    0.27240
  1   318     -4.82946    0.23613



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77012
  1 Mo    0.00000   -0.00745   -3.09269
  2 Mo    0.00000    0.00006    2.37039
  3 O     2.47730    0.00108   -0.42872
  4 O    -2.47730    0.00108   -0.42872
  5 O    -0.00000    0.00339    2.37640
  6 O     0.00000   -0.00054   -3.05694
  7 Mo    0.00000   -0.19256    0.14711
  8 Mo   -0.00000    0.00059   -0.72741
  9 O     2.62581    0.02510   -0.21518
 10 O    -2.62581    0.02510   -0.21518
 11 O    -0.00000    0.00663    2.33932
 12 O    -0.00000    0.01548    0.01605
 13 Mo    0.00000   -0.01845   -0.01543
 14 Mo   -0.00000    0.02510   -0.00092
 15 O     0.00956    0.00174    0.01975
 16 O    -0.00956    0.00174    0.01975
 17 O     0.00000   -0.02297    0.00999
 18 O    -0.00000    0.00468    0.02231
 19 Mo    0.00000    0.00731    0.03209
 20 Mo   -0.00000    0.18747   -0.08853
 21 O    -0.08977    0.04578    0.10891
 22 O     0.08977    0.04578    0.10891
 23 O     0.00000   -0.04090   -0.00105
 24 O     0.00000   -0.00276    0.76800
 25 Mo   -0.00000    0.00182   -3.09316
 26 Mo    0.00000   -0.00340    2.36239
 27 O     2.47628   -0.00090   -0.42891
 28 O    -2.47628   -0.00090   -0.42891
 29 O    -0.00000    0.00990    2.37134
 30 O     0.00000   -0.00744   -3.02244
 31 Mo   -0.00000    0.20792    0.14665
 32 Mo    0.00000   -0.01309   -0.58652
 33 O     2.62559   -0.02024   -0.21556
 34 O    -2.62559   -0.02024   -0.21556
 35 O    -0.00000    0.06621    2.30557
 36 O     0.00000   -0.00648    0.03052
 37 Mo    0.00000   -0.00191    0.01989
 38 Mo    0.00000   -0.00842    0.00525
 39 O    -0.00367   -0.00312    0.01121
 40 O     0.00367   -0.00312    0.01121
 41 O    -0.00000    0.03981   -0.01767
 42 O     0.00000    0.00102   -0.00292
 43 Mo    0.00000   -0.02374   -0.02825
 44 Mo    0.00000   -0.01844   -0.05583
 45 O     0.06102    0.04025   -0.09902
 46 O    -0.06102    0.04025   -0.09902
 47 O     0.00000   -0.00877    0.02205
 48 O    -0.00000    0.00338    0.76759
 49 Mo    0.00000   -0.00129   -3.08479
 50 Mo   -0.00000    0.00308    2.36350
 51 O     2.46543    0.00019   -0.43033
 52 O    -2.46543    0.00019   -0.43033
 53 O     0.00000   -0.00314    2.36995
 54 O    -0.00000    0.00597   -3.02439
 55 Mo   -0.00000    0.00239    0.38531
 56 Mo   -0.00000    0.00823   -0.59096
 57 O     2.61032    0.00287   -0.24376
 58 O    -2.61032    0.00287   -0.24376
 59 O     0.00000   -0.06180    2.31928
 60 O     0.00000   -0.01805    0.01348
 61 Mo    0.00000   -0.01921    0.00403
 62 Mo    0.00000   -0.03095   -0.00330
 63 O     0.00557   -0.01487    0.00051
 64 O    -0.00557   -0.01487    0.00051
 65 O    -0.00000    0.01289   -0.02019
 66 O    -0.00000    0.00199    0.02004
 67 Mo   -0.00000    0.01496    0.00397
 68 Mo    0.00000   -0.04949    0.09145
 69 O     0.00428    0.01025    0.01434
 70 O    -0.00428    0.01025    0.01434
 71 O     0.00000   -0.03440   -0.00900
 72 N     0.00000   -0.37505   -0.45282
 73 N    -0.00000    0.10915    0.73128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.735238   24.714327    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.251660   25.700307    ( 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  18:25:13  -3.80   +inf  -629.805733    4      1      
iter:   2  18:27:37  -2.95  -2.73  -631.097606    4      1      
iter:   3  18:30:01  -3.33  -2.02  -629.756230    4      1      
iter:   4  18:32:24  -3.79  -2.91  -629.736190    3      1      
iter:   5  18:34:47  -4.45  -3.55  -629.732734    3      1      
iter:   6  18:37:11  -4.59  -3.95  -629.731650    3      1      
iter:   7  18:39:35  -4.87  -3.99  -629.731316    3      1      
iter:   8  18:41:58  -5.15  -3.88  -629.731901    2      1      
iter:   9  18:44:21  -5.54  -4.31  -629.731551    2      1      
iter:  10  18:46:44  -5.84  -4.10  -629.731900    2      1      
iter:  11  18:49:07  -5.95  -4.31  -629.731970    2      1      
iter:  12  18:51:30  -6.36  -4.49  -629.731935    2      1      
iter:  13  18:53:53  -6.38  -4.62  -629.731955    2      1      
iter:  14  18:56:15  -6.56  -4.72  -629.731690    2      1      
iter:  15  18:58:36  -6.84  -4.45  -629.731979    2      1      
iter:  16  19:00:55  -7.09  -4.72  -629.731807    2      1      
iter:  17  19:03:16  -7.16  -4.72  -629.731808    2      1      
iter:  18  19:05:35  -7.20  -4.69  -629.731874    2      1      
iter:  19  19:07:55  -7.57  -5.00  -629.731880    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243535, -43.703867, 0.039440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.362475
Potential:     -419.379318
External:        +0.000000
XC:            -434.517261
Entropy (-ST):   -1.303269
Local:          +12.453858
--------------------------
Free energy:   -630.383515
Extrapolated:  -629.731880

Fermi level: -4.82192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74145    0.06867
  0   316     -4.69393    0.04835
  0   317     -4.61546    0.02502
  0   318     -4.57472    0.01730

  1   315     -4.92487    0.32747
  1   316     -4.91645    0.32008
  1   317     -4.86779    0.27231
  1   318     -4.83452    0.23620



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77084
  1 Mo    0.00000   -0.00750   -3.09231
  2 Mo    0.00000    0.00006    2.37101
  3 O     2.47742    0.00107   -0.42847
  4 O    -2.47742    0.00107   -0.42847
  5 O    -0.00000    0.00341    2.37619
  6 O     0.00000   -0.00052   -3.05701
  7 Mo    0.00000   -0.19250    0.14732
  8 Mo   -0.00000    0.00058   -0.72687
  9 O     2.62572    0.02507   -0.21535
 10 O    -2.62572    0.02507   -0.21535
 11 O    -0.00000    0.00662    2.33892
 12 O    -0.00000    0.01539    0.01591
 13 Mo    0.00000   -0.01890   -0.01475
 14 Mo   -0.00000    0.02512   -0.00048
 15 O     0.00964    0.00163    0.01985
 16 O    -0.00964    0.00163    0.01985
 17 O     0.00000   -0.02080    0.00967
 18 O    -0.00000    0.00475    0.02302
 19 Mo    0.00000    0.00754    0.03202
 20 Mo   -0.00000    0.18631   -0.06982
 21 O    -0.08967    0.04432    0.10316
 22 O     0.08967    0.04432    0.10316
 23 O     0.00000   -0.04159   -0.00634
 24 O     0.00000   -0.00277    0.76873
 25 Mo   -0.00000    0.00188   -3.09276
 26 Mo    0.00000   -0.00340    2.36295
 27 O     2.47639   -0.00089   -0.42867
 28 O    -2.47639   -0.00089   -0.42867
 29 O    -0.00000    0.00989    2.37116
 30 O     0.00000   -0.00749   -3.02249
 31 Mo   -0.00000    0.20786    0.14688
 32 Mo    0.00000   -0.01307   -0.58591
 33 O     2.62546   -0.02021   -0.21576
 34 O    -2.62546   -0.02021   -0.21576
 35 O    -0.00000    0.06624    2.30539
 36 O     0.00000   -0.00654    0.03049
 37 Mo    0.00000   -0.00114    0.01970
 38 Mo    0.00000   -0.00830    0.00593
 39 O    -0.00351   -0.00302    0.01139
 40 O     0.00351   -0.00302    0.01139
 41 O    -0.00000    0.04002   -0.01593
 42 O     0.00000    0.00135   -0.00401
 43 Mo    0.00000   -0.02335   -0.02831
 44 Mo    0.00000   -0.02228   -0.05124
 45 O     0.06297    0.04183   -0.10484
 46 O    -0.06297    0.04183   -0.10484
 47 O     0.00000   -0.00706    0.01830
 48 O    -0.00000    0.00338    0.76830
 49 Mo    0.00000   -0.00129   -3.08436
 50 Mo   -0.00000    0.00308    2.36404
 51 O     2.46556    0.00019   -0.43009
 52 O    -2.46556    0.00019   -0.43009
 53 O     0.00000   -0.00315    2.36983
 54 O    -0.00000    0.00602   -3.02443
 55 Mo   -0.00000    0.00241    0.38551
 56 Mo   -0.00000    0.00825   -0.59058
 57 O     2.61021    0.00287   -0.24392
 58 O    -2.61021    0.00287   -0.24392
 59 O     0.00000   -0.06183    2.31918
 60 O     0.00000   -0.01774    0.01368
 61 Mo    0.00000   -0.01920    0.00353
 62 Mo    0.00000   -0.03110   -0.00305
 63 O     0.00556   -0.01485    0.00074
 64 O    -0.00556   -0.01485    0.00074
 65 O    -0.00000    0.01236   -0.01915
 66 O    -0.00000    0.00169    0.01952
 67 Mo   -0.00000    0.01440    0.00557
 68 Mo    0.00000   -0.04950    0.08987
 69 O     0.00424    0.01058    0.01060
 70 O    -0.00424    0.01058    0.01060
 71 O     0.00000   -0.03519   -0.01268
 72 N     0.00000   -0.12568    0.01281
 73 N     0.00000   -0.17082    0.22784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.734715   24.716687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.254686   25.702361    ( 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  19:13:30  -4.16   +inf  -629.755763    3      1      
iter:   2  19:15:53  -3.46  -3.00  -630.134668    3      1      
iter:   3  19:18:16  -3.82  -2.27  -629.735208    3      1      
iter:   4  19:20:40  -4.34  -3.39  -629.733049    3      1      
iter:   5  19:23:04  -4.92  -3.88  -629.731660    3      1      
iter:   6  19:25:27  -5.09  -4.30  -629.731464    3      1      
iter:   7  19:27:50  -5.50  -4.34  -629.731455    2      1      
iter:   8  19:30:14  -5.80  -4.30  -629.731627    2      1      
iter:   9  19:32:36  -6.08  -4.53  -629.731735    2      1      
iter:  10  19:35:00  -6.34  -4.79  -629.731768    2      1      
iter:  11  19:37:23  -6.68  -4.78  -629.731894    2      1      
iter:  12  19:39:46  -7.12  -4.66  -629.731540    1      1      
iter:  13  19:42:10  -7.02  -4.49  -629.731747    2      1      
iter:  14  19:44:34  -7.27  -5.17  -629.731710    2      1      
iter:  15  19:46:57  -7.34  -5.09  -629.731767    2      1      
iter:  16  19:49:19  -7.65  -5.49  -629.731772    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243499, -43.702949, 0.038899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.129639
Potential:     -419.196044
External:        +0.000000
XC:            -434.467940
Entropy (-ST):   -1.303195
Local:          +12.454170
--------------------------
Free energy:   -630.383370
Extrapolated:  -629.731772

Fermi level: -4.82257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74223    0.06873
  0   316     -4.69441    0.04828
  0   317     -4.61608    0.02501
  0   318     -4.57543    0.01731

  1   315     -4.92546    0.32742
  1   316     -4.91722    0.32018
  1   317     -4.86847    0.27234
  1   318     -4.83503    0.23605



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77089
  1 Mo    0.00000   -0.00752   -3.09266
  2 Mo    0.00000    0.00005    2.37048
  3 O     2.47707    0.00106   -0.42861
  4 O    -2.47707    0.00106   -0.42861
  5 O    -0.00000    0.00342    2.37598
  6 O     0.00000   -0.00052   -3.05759
  7 Mo    0.00000   -0.19258    0.14721
  8 Mo   -0.00000    0.00057   -0.72723
  9 O     2.62587    0.02505   -0.21532
 10 O    -2.62587    0.02505   -0.21532
 11 O    -0.00000    0.00662    2.33901
 12 O    -0.00000    0.01534    0.01601
 13 Mo    0.00000   -0.01931   -0.01396
 14 Mo   -0.00000    0.02512   -0.00001
 15 O     0.00982    0.00174    0.02015
 16 O    -0.00982    0.00174    0.02015
 17 O     0.00000   -0.01930    0.01459
 18 O    -0.00000    0.00474    0.02300
 19 Mo   -0.00000    0.00815    0.03204
 20 Mo   -0.00000    0.18206   -0.06833
 21 O    -0.09059    0.04510    0.10245
 22 O     0.09059    0.04510    0.10245
 23 O     0.00000   -0.04177   -0.00728
 24 O     0.00000   -0.00277    0.76878
 25 Mo   -0.00000    0.00189   -3.09311
 26 Mo    0.00000   -0.00339    2.36245
 27 O     2.47603   -0.00088   -0.42881
 28 O    -2.47603   -0.00088   -0.42881
 29 O    -0.00000    0.00987    2.37091
 30 O     0.00000   -0.00747   -3.02309
 31 Mo   -0.00000    0.20794    0.14677
 32 Mo    0.00000   -0.01306   -0.58619
 33 O     2.62560   -0.02021   -0.21575
 34 O    -2.62560   -0.02021   -0.21575
 35 O    -0.00000    0.06621    2.30551
 36 O     0.00000   -0.00656    0.03042
 37 Mo    0.00000   -0.00026    0.01954
 38 Mo    0.00000   -0.00836    0.00601
 39 O    -0.00332   -0.00313    0.01176
 40 O     0.00332   -0.00313    0.01176
 41 O    -0.00000    0.03966   -0.01524
 42 O     0.00000    0.00128   -0.00357
 43 Mo    0.00000   -0.02375   -0.02875
 44 Mo    0.00000   -0.02237   -0.05306
 45 O     0.06188    0.04066   -0.10495
 46 O    -0.06188    0.04066   -0.10495
 47 O     0.00000   -0.00672    0.01745
 48 O    -0.00000    0.00339    0.76834
 49 Mo    0.00000   -0.00127   -3.08469
 50 Mo   -0.00000    0.00308    2.36355
 51 O     2.46519    0.00019   -0.43022
 52 O    -2.46519    0.00019   -0.43022
 53 O     0.00000   -0.00315    2.36964
 54 O    -0.00000    0.00599   -3.02503
 55 Mo   -0.00000    0.00241    0.38541
 56 Mo   -0.00000    0.00827   -0.59101
 57 O     2.61032    0.00289   -0.24390
 58 O    -2.61032    0.00289   -0.24390
 59 O     0.00000   -0.06181    2.31932
 60 O     0.00000   -0.01750    0.01380
 61 Mo    0.00000   -0.01929    0.00417
 62 Mo    0.00000   -0.03104   -0.00297
 63 O     0.00579   -0.01486    0.00112
 64 O    -0.00579   -0.01486    0.00112
 65 O    -0.00000    0.01225   -0.01921
 66 O    -0.00000    0.00175    0.02001
 67 Mo   -0.00000    0.01431    0.00501
 68 Mo    0.00000   -0.04931    0.08799
 69 O     0.00464    0.01059    0.01014
 70 O    -0.00464    0.01059    0.01014
 71 O     0.00000   -0.03532   -0.01331
 72 N     0.00000   -0.02548    0.15377
 73 N     0.00000   -0.27270    0.03768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.733703   24.726586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.265164   25.708708    ( 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  20:00:52  -3.16   +inf  -629.760554    3      1      
iter:   2  20:03:15  -3.30  -2.94  -630.141603    4      1      
iter:   3  20:05:39  -3.66  -2.27  -629.748512    3      1      
iter:   4  20:08:01  -4.08  -3.01  -629.732401    3      1      
iter:   5  20:10:24  -4.53  -3.68  -629.729616    3      1      
iter:   6  20:12:48  -4.61  -3.90  -629.729449    3      1      
iter:   7  20:15:12  -5.06  -4.08  -629.729341    2      1      
iter:   8  20:17:36  -5.35  -3.99  -629.729807    2      1      
iter:   9  20:19:59  -5.67  -4.42  -629.729767    2      1      
iter:  10  20:22:22  -5.85  -4.25  -629.729764    3      1      
iter:  11  20:24:47  -6.16  -4.29  -629.730232    2      1      
iter:  12  20:27:10  -6.50  -4.31  -629.729853    2      1      
iter:  13  20:29:30  -6.42  -4.74  -629.729992    2      1      
iter:  14  20:31:42  -6.71  -4.64  -629.729763    2      1      
iter:  15  20:33:55  -7.14  -4.69  -629.729860    2      1      
iter:  16  20:36:07  -7.34  -4.97  -629.729834    2      1      
iter:  17  20:38:19  -7.51  -4.84  -629.729813    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243468, -43.704244, 0.040337) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.645894
Potential:     -418.813712
External:        +0.000000
XC:            -434.364607
Entropy (-ST):   -1.303342
Local:          +12.454283
--------------------------
Free energy:   -630.381484
Extrapolated:  -629.729813

Fermi level: -4.82070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74014    0.06863
  0   316     -4.69291    0.04843
  0   317     -4.61433    0.02504
  0   318     -4.57342    0.01729

  1   315     -4.92370    0.32752
  1   316     -4.91503    0.31989
  1   317     -4.86654    0.27228
  1   318     -4.83342    0.23633



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77076
  1 Mo    0.00000   -0.00759   -3.09163
  2 Mo    0.00000    0.00004    2.37206
  3 O     2.47802    0.00106   -0.42817
  4 O    -2.47802    0.00106   -0.42817
  5 O    -0.00000    0.00345    2.37678
  6 O     0.00000   -0.00053   -3.05654
  7 Mo    0.00000   -0.19255    0.14768
  8 Mo   -0.00000    0.00052   -0.72676
  9 O     2.62587    0.02504   -0.21508
 10 O    -2.62587    0.02504   -0.21508
 11 O    -0.00000    0.00662    2.33901
 12 O    -0.00000    0.01519    0.01652
 13 Mo    0.00000   -0.02140   -0.01470
 14 Mo   -0.00000    0.02505   -0.00056
 15 O     0.00969    0.00195    0.02007
 16 O    -0.00969    0.00195    0.02007
 17 O     0.00000   -0.01482    0.03320
 18 O    -0.00000    0.00465    0.02229
 19 Mo   -0.00000    0.00925    0.03270
 20 Mo   -0.00000    0.16888   -0.06604
 21 O    -0.09475    0.04823    0.10422
 22 O     0.09475    0.04823    0.10422
 23 O     0.00000   -0.04200   -0.00782
 24 O     0.00000   -0.00277    0.76863
 25 Mo   -0.00000    0.00193   -3.09207
 26 Mo    0.00000   -0.00337    2.36403
 27 O     2.47698   -0.00088   -0.42838
 28 O    -2.47698   -0.00088   -0.42838
 29 O    -0.00000    0.00982    2.37150
 30 O     0.00000   -0.00752   -3.02200
 31 Mo   -0.00000    0.20793    0.14726
 32 Mo    0.00000   -0.01313   -0.58561
 33 O     2.62553   -0.02025   -0.21558
 34 O    -2.62553   -0.02025   -0.21558
 35 O    -0.00000    0.06619    2.30535
 36 O     0.00000   -0.00692    0.03060
 37 Mo    0.00000    0.00349    0.01557
 38 Mo    0.00000   -0.00823    0.00583
 39 O    -0.00332   -0.00336    0.01188
 40 O     0.00332   -0.00336    0.01188
 41 O    -0.00000    0.03846   -0.01457
 42 O     0.00000    0.00094   -0.00329
 43 Mo    0.00000   -0.02408   -0.02847
 44 Mo    0.00000   -0.02254   -0.05251
 45 O     0.05616    0.03585   -0.09927
 46 O    -0.05616    0.03585   -0.09927
 47 O     0.00000   -0.00638    0.01735
 48 O    -0.00000    0.00338    0.76813
 49 Mo    0.00000   -0.00119   -3.08367
 50 Mo   -0.00000    0.00308    2.36514
 51 O     2.46615    0.00019   -0.42978
 52 O    -2.46615    0.00019   -0.42978
 53 O     0.00000   -0.00317    2.37043
 54 O    -0.00000    0.00602   -3.02397
 55 Mo   -0.00000    0.00241    0.38586
 56 Mo   -0.00000    0.00843   -0.59096
 57 O     2.61028    0.00293   -0.24368
 58 O    -2.61028    0.00293   -0.24368
 59 O     0.00000   -0.06180    2.31921
 60 O     0.00000   -0.01654    0.01460
 61 Mo    0.00000   -0.01958    0.00400
 62 Mo    0.00000   -0.03108   -0.00317
 63 O     0.00541   -0.01487    0.00068
 64 O    -0.00541   -0.01487    0.00068
 65 O    -0.00000    0.01177   -0.02058
 66 O    -0.00000    0.00203    0.02032
 67 Mo   -0.00000    0.01419    0.00471
 68 Mo    0.00000   -0.04942    0.08623
 69 O     0.00454    0.01058    0.01022
 70 O    -0.00454    0.01058    0.01022
 71 O     0.00000   -0.03537   -0.01343
 72 N    -0.00000    0.16366    0.40997
 73 N     0.00000   -0.40378   -0.28775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.733946   24.730382    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.268329   25.710308    ( 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  21:00:50  -4.08   +inf  -629.761664    2      1      
iter:   2  21:03:13  -3.31  -2.93  -630.295508    3      1      
iter:   3  21:05:37  -3.60  -2.20  -629.731374    3      1      
iter:   4  21:08:01  -4.42  -3.78  -629.730379    3      1      
iter:   5  21:10:23  -4.82  -4.14  -629.730402    2      1      
iter:   6  21:12:47  -5.24  -4.19  -629.729849    2      1      
iter:   7  21:15:11  -5.48  -4.72  -629.729907    2      1      
iter:   8  21:17:36  -5.84  -4.69  -629.729762    2      1      
iter:   9  21:20:00  -6.11  -4.86  -629.729853    2      1      
iter:  10  21:22:23  -6.41  -4.96  -629.729851    2      1      
iter:  11  21:24:46  -6.76  -4.83  -629.729719    2      1      
iter:  12  21:27:10  -6.90  -4.63  -629.729849    2      1      
iter:  13  21:29:33  -7.23  -5.12  -629.729786    2      1      
iter:  14  21:31:53  -7.42  -5.21  -629.729810    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243482, -43.706094, 0.043464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +211.667277
Potential:     -418.827865
External:        +0.000000
XC:            -434.371110
Entropy (-ST):   -1.303088
Local:          +12.453432
--------------------------
Free energy:   -630.381354
Extrapolated:  -629.729810

Fermi level: -4.81818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73786    0.06874
  0   316     -4.69004    0.04829
  0   317     -4.61177    0.02503
  0   318     -4.57100    0.01730

  1   315     -4.92106    0.32742
  1   316     -4.91271    0.32007
  1   317     -4.86415    0.27242
  1   318     -4.83058    0.23598



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.77057
  1 Mo    0.00000   -0.00761   -3.09275
  2 Mo    0.00000    0.00004    2.36998
  3 O     2.47701    0.00106   -0.42878
  4 O    -2.47701    0.00106   -0.42878
  5 O    -0.00000    0.00344    2.37661
  6 O     0.00000   -0.00053   -3.05772
  7 Mo    0.00000   -0.19256    0.14733
  8 Mo   -0.00000    0.00052   -0.72768
  9 O     2.62590    0.02507   -0.21526
 10 O    -2.62590    0.02507   -0.21526
 11 O    -0.00000    0.00664    2.33907
 12 O    -0.00000    0.01519    0.01665
 13 Mo    0.00000   -0.02217   -0.01512
 14 Mo   -0.00000    0.02501   -0.00112
 15 O     0.00971    0.00210    0.02022
 16 O    -0.00971    0.00210    0.02022
 17 O     0.00000   -0.01397    0.03964
 18 O    -0.00000    0.00456    0.02248
 19 Mo   -0.00000    0.00961    0.03328
 20 Mo   -0.00000    0.16533   -0.06967
 21 O    -0.09631    0.05001    0.10763
 22 O     0.09631    0.05001    0.10763
 23 O     0.00000   -0.04174   -0.00520
 24 O     0.00000   -0.00274    0.76843
 25 Mo   -0.00000    0.00193   -3.09318
 26 Mo    0.00000   -0.00337    2.36194
 27 O     2.47596   -0.00088   -0.42899
 28 O    -2.47596   -0.00088   -0.42899
 29 O    -0.00000    0.00980    2.37129
 30 O     0.00000   -0.00749   -3.02324
 31 Mo   -0.00000    0.20796    0.14691
 32 Mo    0.00000   -0.01315   -0.58629
 33 O     2.62555   -0.02029   -0.21578
 34 O    -2.62555   -0.02029   -0.21578
 35 O    -0.00000    0.06620    2.30548
 36 O     0.00000   -0.00706    0.03074
 37 Mo   -0.00000    0.00482    0.01423
 38 Mo    0.00000   -0.00794    0.00493
 39 O    -0.00329   -0.00353    0.01205
 40 O     0.00329   -0.00353    0.01205
 41 O    -0.00000    0.03825   -0.01549
 42 O     0.00000    0.00085   -0.00281
 43 Mo    0.00000   -0.02445   -0.02809
 44 Mo    0.00000   -0.02127   -0.05199
 45 O     0.05312    0.03351   -0.09385
 46 O    -0.05312    0.03351   -0.09385
 47 O     0.00000   -0.00779    0.01958
 48 O    -0.00000    0.00334    0.76793
 49 Mo    0.00000   -0.00117   -3.08479
 50 Mo   -0.00000    0.00308    2.36304
 51 O     2.46514    0.00019   -0.43040
 52 O    -2.46514    0.00019   -0.43040
 53 O     0.00000   -0.00316    2.37026
 54 O    -0.00000    0.00598   -3.02522
 55 Mo   -0.00000    0.00240    0.38572
 56 Mo   -0.00000    0.00847   -0.59176
 57 O     2.61029    0.00294   -0.24386
 58 O    -2.61029    0.00294   -0.24386
 59 O     0.00000   -0.06181    2.31934
 60 O     0.00000   -0.01628    0.01485
 61 Mo    0.00000   -0.01970    0.00442
 62 Mo    0.00000   -0.03133   -0.00391
 63 O     0.00534   -0.01487    0.00083
 64 O    -0.00534   -0.01487    0.00083
 65 O    -0.00000    0.01154   -0.02161
 66 O    -0.00000    0.00211    0.02060
 67 Mo   -0.00000    0.01443    0.00383
 68 Mo    0.00000   -0.04964    0.08807
 69 O     0.00425    0.01042    0.01151
 70 O    -0.00425    0.01042    0.01151
 71 O     0.00000   -0.03434   -0.01120
 72 N    -0.00000    0.13819    0.34055
 73 N     0.00000   -0.35143   -0.22104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736109   24.733100    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.268550   25.709260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:54  -3.99   +inf  -629.757863    3      1      
iter:   2  21:50:16  -3.21  -2.86  -630.461716    4      1      
iter:   3  21:52:40  -3.56  -2.18  -629.732708    3      1      
iter:   4  21:55:05  -4.20  -3.27  -629.733230    3      1      
iter:   5  21:57:28  -4.79  -3.67  -629.731907    3      1      
iter:   6  21:59:51  -4.74  -3.92  -629.731191    3      1      
iter:   7  22:02:15  -4.91  -3.85  -629.731288    2      1      
iter:   8  22:04:37  -5.25  -3.89  -629.730533    2      1      
iter:   9  22:07:00  -5.68  -4.30  -629.730663    2      1      
iter:  10  22:09:23  -5.76  -4.23  -629.729961    2      1      
iter:  11  22:11:46  -6.37  -4.19  -629.730299    2      1      
iter:  12  22:14:10  -6.42  -4.52  -629.730184    2      1      
iter:  13  22:16:33  -6.45  -4.56  -629.730212    2      1      
iter:  14  22:18:56  -6.67  -4.68  -629.730389    2      1      
iter:  15  22:21:19  -6.83  -4.64  -629.730340    2      1      
iter:  16  22:23:42  -6.91  -4.79  -629.730323    2      1      
iter:  17  22:26:04  -7.17  -4.90  -629.730183    2      1      
iter:  18  22:28:23  -7.89  -5.05  -629.730246    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243450, -43.710764, 0.050216) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.351853
Potential:     -419.378554
External:        +0.000000
XC:            -434.505398
Entropy (-ST):   -1.302802
Local:          +12.453254
--------------------------
Free energy:   -630.381646
Extrapolated:  -629.730246

Fermi level: -4.81175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73143    0.06875
  0   316     -4.68360    0.04829
  0   317     -4.60539    0.02504
  0   318     -4.56450    0.01729

  1   315     -4.91460    0.32739
  1   316     -4.90628    0.32008
  1   317     -4.85784    0.27255
  1   318     -4.82408    0.23591



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.77030
  1 Mo    0.00000   -0.00758   -3.09276
  2 Mo    0.00000    0.00003    2.37033
  3 O     2.47711    0.00107   -0.42878
  4 O    -2.47711    0.00107   -0.42878
  5 O    -0.00000    0.00344    2.37662
  6 O     0.00000   -0.00055   -3.05697
  7 Mo    0.00000   -0.19255    0.14668
  8 Mo   -0.00000    0.00052   -0.72820
  9 O     2.62589    0.02510   -0.21537
 10 O    -2.62589    0.02510   -0.21537
 11 O    -0.00000    0.00664    2.33939
 12 O    -0.00000    0.01526    0.01677
 13 Mo    0.00000   -0.02282   -0.01724
 14 Mo   -0.00000    0.02496   -0.00213
 15 O     0.00965    0.00227    0.01987
 16 O    -0.00965    0.00227    0.01987
 17 O     0.00000   -0.01596    0.04755
 18 O    -0.00000    0.00447    0.02165
 19 Mo   -0.00000    0.00876    0.03158
 20 Mo   -0.00000    0.16650   -0.09409
 21 O    -0.09717    0.05241    0.11240
 22 O     0.09717    0.05241    0.11240
 23 O     0.00000   -0.04112   -0.00037
 24 O     0.00000   -0.00274    0.76815
 25 Mo   -0.00000    0.00189   -3.09319
 26 Mo    0.00000   -0.00338    2.36238
 27 O     2.47606   -0.00088   -0.42899
 28 O    -2.47606   -0.00088   -0.42899
 29 O    -0.00000    0.00980    2.37114
 30 O     0.00000   -0.00742   -3.02249
 31 Mo   -0.00000    0.20796    0.14625
 32 Mo    0.00000   -0.01316   -0.58696
 33 O     2.62555   -0.02032   -0.21586
 34 O    -2.62555   -0.02032   -0.21586
 35 O    -0.00000    0.06623    2.30535
 36 O     0.00000   -0.00735    0.03087
 37 Mo   -0.00000    0.00545    0.01256
 38 Mo    0.00000   -0.00814    0.00387
 39 O    -0.00338   -0.00369    0.01165
 40 O     0.00338   -0.00369    0.01165
 41 O    -0.00000    0.03765   -0.01746
 42 O     0.00000    0.00042   -0.00179
 43 Mo    0.00000   -0.02416   -0.02952
 44 Mo    0.00000   -0.01710   -0.05469
 45 O     0.05079    0.03073   -0.08830
 46 O    -0.05079    0.03073   -0.08830
 47 O     0.00000   -0.00934    0.02276
 48 O    -0.00000    0.00335    0.76765
 49 Mo    0.00000   -0.00117   -3.08484
 50 Mo   -0.00000    0.00309    2.36349
 51 O     2.46523    0.00018   -0.43041
 52 O    -2.46523    0.00018   -0.43041
 53 O     0.00000   -0.00315    2.37008
 54 O    -0.00000    0.00592   -3.02448
 55 Mo   -0.00000    0.00239    0.38499
 56 Mo   -0.00000    0.00846   -0.59228
 57 O     2.61028    0.00293   -0.24397
 58 O    -2.61028    0.00293   -0.24397
 59 O     0.00000   -0.06182    2.31915
 60 O     0.00000   -0.01621    0.01484
 61 Mo    0.00000   -0.01974    0.00410
 62 Mo    0.00000   -0.03108   -0.00453
 63 O     0.00543   -0.01489    0.00033
 64 O    -0.00543   -0.01489    0.00033
 65 O    -0.00000    0.01223   -0.02322
 66 O    -0.00000    0.00250    0.02111
 67 Mo   -0.00000    0.01507    0.00047
 68 Mo    0.00000   -0.05012    0.08935
 69 O     0.00476    0.01015    0.01365
 70 O    -0.00476    0.01015    0.01365
 71 O     0.00000   -0.03355   -0.00846
 72 N     0.00000   -0.11751   -0.11702
 73 N     0.00000   -0.10024    0.24971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736355   24.731996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.268249   25.709005    ( 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  22:56:04  -5.35   +inf  -629.729613    2      1      
iter:   2  22:58:17  -5.25  -3.90  -629.740426    3      1      
iter:   3  23:00:33  -5.42  -3.23  -629.730344    3      1      
iter:   4  23:02:56  -5.92  -4.59  -629.730213    2      1      
iter:   5  23:05:20  -6.39  -4.63  -629.730144    2      1      
iter:   6  23:07:43  -6.55  -4.73  -629.730230    2      1      
iter:   7  23:10:06  -6.84  -4.95  -629.730178    2      1      
iter:   8  23:12:31  -7.22  -4.82  -629.730263    2      1      
iter:   9  23:14:55  -7.73  -5.35  -629.730262    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243472, -43.710332, 0.049131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.273498
Potential:     -419.313663
External:        +0.000000
XC:            -434.489564
Entropy (-ST):   -1.302867
Local:          +12.450901
--------------------------
Free energy:   -630.381696
Extrapolated:  -629.730262

Fermi level: -4.81273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73241    0.06874
  0   316     -4.68462    0.04830
  0   317     -4.60638    0.02504
  0   318     -4.56555    0.01730

  1   315     -4.91564    0.32744
  1   316     -4.90724    0.32005
  1   317     -4.85877    0.27249
  1   318     -4.82512    0.23597



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.77053
  1 Mo    0.00000   -0.00758   -3.09217
  2 Mo    0.00000    0.00004    2.37067
  3 O     2.47725    0.00106   -0.42851
  4 O    -2.47725    0.00106   -0.42851
  5 O    -0.00000    0.00344    2.37669
  6 O     0.00000   -0.00054   -3.05690
  7 Mo    0.00000   -0.19254    0.14713
  8 Mo   -0.00000    0.00052   -0.72777
  9 O     2.62593    0.02508   -0.21516
 10 O    -2.62593    0.02508   -0.21516
 11 O    -0.00000    0.00663    2.33954
 12 O    -0.00000    0.01523    0.01702
 13 Mo    0.00000   -0.02275   -0.01650
 14 Mo   -0.00000    0.02500   -0.00116
 15 O     0.00968    0.00216    0.02037
 16 O    -0.00968    0.00216    0.02037
 17 O     0.00000   -0.01629    0.04471
 18 O    -0.00000    0.00456    0.02238
 19 Mo   -0.00000    0.00859    0.03059
 20 Mo   -0.00000    0.16955   -0.09090
 21 O    -0.09665    0.05174    0.11043
 22 O     0.09665    0.05174    0.11043
 23 O     0.00000   -0.04119   -0.00134
 24 O     0.00000   -0.00274    0.76838
 25 Mo   -0.00000    0.00189   -3.09260
 26 Mo    0.00000   -0.00339    2.36271
 27 O     2.47620   -0.00088   -0.42872
 28 O    -2.47620   -0.00088   -0.42872
 29 O    -0.00000    0.00982    2.37127
 30 O     0.00000   -0.00744   -3.02243
 31 Mo   -0.00000    0.20794    0.14670
 32 Mo    0.00000   -0.01314   -0.58653
 33 O     2.62559   -0.02029   -0.21564
 34 O    -2.62559   -0.02029   -0.21564
 35 O    -0.00000    0.06623    2.30559
 36 O     0.00000   -0.00728    0.03119
 37 Mo   -0.00000    0.00520    0.01371
 38 Mo    0.00000   -0.00818    0.00500
 39 O    -0.00334   -0.00358    0.01215
 40 O     0.00334   -0.00358    0.01215
 41 O    -0.00000    0.03772   -0.01647
 42 O     0.00000    0.00042   -0.00216
 43 Mo    0.00000   -0.02399   -0.03023
 44 Mo    0.00000   -0.01856   -0.05292
 45 O     0.05234    0.03166   -0.09100
 46 O    -0.05234    0.03166   -0.09100
 47 O     0.00000   -0.00897    0.02186
 48 O    -0.00000    0.00335    0.76788
 49 Mo    0.00000   -0.00118   -3.08424
 50 Mo   -0.00000    0.00309    2.36382
 51 O     2.46538    0.00019   -0.43013
 52 O    -2.46538    0.00019   -0.43013
 53 O     0.00000   -0.00316    2.37018
 54 O    -0.00000    0.00594   -3.02442
 55 Mo   -0.00000    0.00239    0.38542
 56 Mo   -0.00000    0.00845   -0.59185
 57 O     2.61030    0.00292   -0.24376
 58 O    -2.61030    0.00292   -0.24376
 59 O     0.00000   -0.06182    2.31940
 60 O     0.00000   -0.01631    0.01511
 61 Mo    0.00000   -0.01974    0.00475
 62 Mo    0.00000   -0.03108   -0.00355
 63 O     0.00534   -0.01489    0.00087
 64 O    -0.00534   -0.01489    0.00087
 65 O    -0.00000    0.01228   -0.02215
 66 O    -0.00000    0.00248    0.02094
 67 Mo   -0.00000    0.01509    0.00013
 68 Mo    0.00000   -0.04998    0.08861
 69 O     0.00461    0.01022    0.01220
 70 O    -0.00461    0.01022    0.01220
 71 O     0.00000   -0.03375   -0.00958
 72 N     0.00000   -0.09339   -0.07164
 73 N     0.00000   -0.12604    0.20243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736993   24.727630    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.266396   25.707715    ( 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  23:36:36  -4.16   +inf  -629.735641    3      1      
iter:   2  23:38:59  -4.17  -3.39  -629.780776    3      1      
iter:   3  23:41:23  -4.44  -2.69  -629.731379    3      1      
iter:   4  23:43:47  -4.97  -3.70  -629.730535    3      1      
iter:   5  23:46:11  -5.48  -4.28  -629.729892    3      1      
iter:   6  23:48:35  -5.47  -4.22  -629.730013    3      1      
iter:   7  23:50:57  -5.90  -4.41  -629.729961    2      1      
iter:   8  23:53:21  -6.14  -4.35  -629.730183    2      1      
iter:   9  23:55:44  -6.45  -4.80  -629.730274    2      1      
iter:  10  23:58:07  -6.87  -4.82  -629.730156    2      1      
iter:  11  00:00:27  -6.76  -4.81  -629.730237    2      1      
iter:  12  00:02:47  -7.16  -4.82  -629.730264    2      1      
iter:  13  00:05:06  -7.66  -5.02  -629.730189    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243461, -43.706936, 0.044786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.093004
Potential:     -419.169880
External:        +0.000000
XC:            -434.453091
Entropy (-ST):   -1.303038
Local:          +12.451297
--------------------------
Free energy:   -630.381707
Extrapolated:  -629.730189

Fermi level: -4.81681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73644    0.06872
  0   316     -4.68877    0.04833
  0   317     -4.61043    0.02504
  0   318     -4.56966    0.01731

  1   315     -4.91976    0.32747
  1   316     -4.91131    0.32005
  1   317     -4.86279    0.27242
  1   318     -4.82928    0.23606



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77063
  1 Mo    0.00000   -0.00757   -3.09252
  2 Mo    0.00000    0.00004    2.37090
  3 O     2.47730    0.00107   -0.42855
  4 O    -2.47730    0.00107   -0.42855
  5 O    -0.00000    0.00343    2.37661
  6 O     0.00000   -0.00053   -3.05707
  7 Mo    0.00000   -0.19257    0.14743
  8 Mo   -0.00000    0.00054   -0.72751
  9 O     2.62593    0.02507   -0.21518
 10 O    -2.62593    0.02507   -0.21518
 11 O    -0.00000    0.00663    2.33932
 12 O    -0.00000    0.01529    0.01662
 13 Mo    0.00000   -0.02200   -0.01582
 14 Mo   -0.00000    0.02506   -0.00107
 15 O     0.00964    0.00202    0.02036
 16 O    -0.00964    0.00202    0.02036
 17 O     0.00000   -0.01724    0.03822
 18 O    -0.00000    0.00462    0.02278
 19 Mo   -0.00000    0.00883    0.03133
 20 Mo   -0.00000    0.17427   -0.08569
 21 O    -0.09475    0.04943    0.10665
 22 O     0.09475    0.04943    0.10665
 23 O     0.00000   -0.04156   -0.00447
 24 O     0.00000   -0.00275    0.76850
 25 Mo   -0.00000    0.00191   -3.09295
 26 Mo    0.00000   -0.00338    2.36291
 27 O     2.47626   -0.00089   -0.42876
 28 O    -2.47626   -0.00089   -0.42876
 29 O    -0.00000    0.00984    2.37131
 30 O     0.00000   -0.00746   -3.02259
 31 Mo   -0.00000    0.20796    0.14701
 32 Mo    0.00000   -0.01313   -0.58633
 33 O     2.62560   -0.02026   -0.21565
 34 O    -2.62560   -0.02026   -0.21565
 35 O    -0.00000    0.06622    2.30560
 36 O     0.00000   -0.00715    0.03096
 37 Mo    0.00000    0.00374    0.01544
 38 Mo    0.00000   -0.00824    0.00498
 39 O    -0.00340   -0.00343    0.01205
 40 O     0.00340   -0.00343    0.01205
 41 O    -0.00000    0.03842   -0.01539
 42 O     0.00000    0.00074   -0.00255
 43 Mo    0.00000   -0.02420   -0.02986
 44 Mo    0.00000   -0.01949   -0.05500
 45 O     0.05635    0.03506   -0.09778
 46 O    -0.05635    0.03506   -0.09778
 47 O     0.00000   -0.00782    0.01971
 48 O    -0.00000    0.00335    0.76802
 49 Mo    0.00000   -0.00121   -3.08458
 50 Mo   -0.00000    0.00308    2.36401
 51 O     2.46543    0.00019   -0.43017
 52 O    -2.46543    0.00019   -0.43017
 53 O     0.00000   -0.00317    2.37017
 54 O    -0.00000    0.00597   -3.02456
 55 Mo   -0.00000    0.00240    0.38572
 56 Mo   -0.00000    0.00840   -0.59148
 57 O     2.61033    0.00291   -0.24377
 58 O    -2.61033    0.00291   -0.24377
 59 O     0.00000   -0.06182    2.31940
 60 O     0.00000   -0.01661    0.01470
 61 Mo    0.00000   -0.01960    0.00446
 62 Mo    0.00000   -0.03108   -0.00380
 63 O     0.00541   -0.01488    0.00091
 64 O    -0.00541   -0.01488    0.00091
 65 O    -0.00000    0.01239   -0.02066
 66 O    -0.00000    0.00223    0.02079
 67 Mo   -0.00000    0.01478    0.00224
 68 Mo    0.00000   -0.04997    0.08679
 69 O     0.00469    0.01041    0.01077
 70 O    -0.00469    0.01041    0.01077
 71 O     0.00000   -0.03459   -0.01139
 72 N     0.00000   -0.02522    0.12787
 73 N     0.00000   -0.23733    0.01817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736849   24.729034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.267058   25.707940    ( 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  00:26:29  -5.07   +inf  -629.732444    3      1      
iter:   2  00:28:53  -4.90  -3.70  -629.735148    2      1      
iter:   3  00:31:16  -5.03  -3.05  -629.730868    3      1      
iter:   4  00:33:41  -5.74  -4.01  -629.730233    3      1      
iter:   5  00:36:05  -6.11  -4.58  -629.730434    2      1      
iter:   6  00:38:28  -6.23  -4.58  -629.730305    2      1      
iter:   7  00:40:51  -6.56  -4.83  -629.730359    2      1      
iter:   8  00:43:23  -6.98  -4.71  -629.730236    2      1      
iter:   9  00:45:45  -7.31  -5.17  -629.730239    2      1      
iter:  10  00:48:08  -7.79  -5.29  -629.730264    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243426, -43.707683, 0.046347) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.199445
Potential:     -419.259864
External:        +0.000000
XC:            -434.472899
Entropy (-ST):   -1.302885
Local:          +12.454496
--------------------------
Free energy:   -630.381707
Extrapolated:  -629.730264

Fermi level: -4.81537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73504    0.06874
  0   316     -4.68714    0.04826
  0   317     -4.60896    0.02503
  0   318     -4.56803    0.01728

  1   315     -4.91815    0.32733
  1   316     -4.90999    0.32016
  1   317     -4.86143    0.27252
  1   318     -4.82771    0.23592



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77073
  1 Mo    0.00000   -0.00757   -3.09249
  2 Mo    0.00000    0.00004    2.37068
  3 O     2.47701    0.00106   -0.42871
  4 O    -2.47701    0.00106   -0.42871
  5 O    -0.00000    0.00343    2.37621
  6 O     0.00000   -0.00054   -3.05730
  7 Mo    0.00000   -0.19255    0.14672
  8 Mo   -0.00000    0.00054   -0.72807
  9 O     2.62575    0.02509   -0.21552
 10 O    -2.62575    0.02509   -0.21552
 11 O    -0.00000    0.00663    2.33915
 12 O    -0.00000    0.01528    0.01655
 13 Mo    0.00000   -0.02222   -0.01654
 14 Mo   -0.00000    0.02503   -0.00192
 15 O     0.00976    0.00209    0.01993
 16 O    -0.00976    0.00209    0.01993
 17 O     0.00000   -0.01701    0.04173
 18 O    -0.00000    0.00459    0.02236
 19 Mo   -0.00000    0.00878    0.03119
 20 Mo   -0.00000    0.17168   -0.08767
 21 O    -0.09545    0.05041    0.10806
 22 O     0.09545    0.05041    0.10806
 23 O     0.00000   -0.04159   -0.00384
 24 O     0.00000   -0.00274    0.76859
 25 Mo   -0.00000    0.00190   -3.09293
 26 Mo    0.00000   -0.00339    2.36270
 27 O     2.47596   -0.00088   -0.42891
 28 O    -2.47596   -0.00088   -0.42891
 29 O    -0.00000    0.00983    2.37084
 30 O     0.00000   -0.00744   -3.02282
 31 Mo   -0.00000    0.20794    0.14629
 32 Mo    0.00000   -0.01314   -0.58683
 33 O     2.62542   -0.02029   -0.21599
 34 O    -2.62542   -0.02029   -0.21599
 35 O    -0.00000    0.06624    2.30535
 36 O     0.00000   -0.00729    0.03086
 37 Mo   -0.00000    0.00423    0.01419
 38 Mo    0.00000   -0.00815    0.00412
 39 O    -0.00330   -0.00350    0.01167
 40 O     0.00330   -0.00350    0.01167
 41 O    -0.00000    0.03825   -0.01638
 42 O     0.00000    0.00062   -0.00232
 43 Mo    0.00000   -0.02425   -0.03010
 44 Mo    0.00000   -0.01875   -0.05517
 45 O     0.05441    0.03351   -0.09516
 46 O    -0.05441    0.03351   -0.09516
 47 O     0.00000   -0.00849    0.02031
 48 O    -0.00000    0.00335    0.76811
 49 Mo    0.00000   -0.00120   -3.08456
 50 Mo   -0.00000    0.00309    2.36380
 51 O     2.46514    0.00019   -0.43033
 52 O    -2.46514    0.00019   -0.43033
 53 O     0.00000   -0.00316    2.36971
 54 O    -0.00000    0.00595   -3.02480
 55 Mo   -0.00000    0.00239    0.38502
 56 Mo   -0.00000    0.00840   -0.59200
 57 O     2.61015    0.00291   -0.24411
 58 O    -2.61015    0.00291   -0.24411
 59 O     0.00000   -0.06183    2.31915
 60 O     0.00000   -0.01645    0.01463
 61 Mo    0.00000   -0.01961    0.00382
 62 Mo    0.00000   -0.03115   -0.00449
 63 O     0.00545   -0.01489    0.00058
 64 O    -0.00545   -0.01489    0.00058
 65 O    -0.00000    0.01239   -0.02180
 66 O    -0.00000    0.00234    0.02084
 67 Mo   -0.00000    0.01483    0.00139
 68 Mo    0.00000   -0.05019    0.08729
 69 O     0.00486    0.01045    0.01155
 70 O    -0.00486    0.01045    0.01155
 71 O     0.00000   -0.03392   -0.01068
 72 N     0.00000   -0.04924    0.06652
 73 N     0.00000   -0.19553    0.07713

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.736980   24.728677    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.266796   25.707405    ( 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  01:12:26  -5.10   +inf  -629.733656    3      1      
iter:   2  01:14:49  -3.78  -3.14  -629.963665    3      1      
iter:   3  01:17:13  -4.06  -2.44  -629.730292    3      1      
iter:   4  01:19:38  -4.71  -3.77  -629.730347    3      1      
iter:   5  01:22:01  -5.25  -4.49  -629.730255    2      1      
iter:   6  01:24:25  -5.63  -4.76  -629.730324    2      1      
iter:   7  01:26:48  -5.87  -4.71  -629.730197    2      1      
iter:   8  01:29:11  -6.23  -5.13  -629.730246    2      1      
iter:   9  01:31:34  -6.55  -5.08  -629.730234    1      1      
iter:  10  01:33:53  -6.80  -5.22  -629.730229    2      1      
iter:  11  01:36:13  -7.17  -5.31  -629.730245    2      1      
iter:  12  01:38:33  -7.36  -5.17  -629.730201    2      1      
iter:  13  01:40:52  -7.69  -5.52  -629.730215    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243440, -43.708107, 0.046598) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.249929
Potential:     -419.296514
External:        +0.000000
XC:            -434.484543
Entropy (-ST):   -1.302913
Local:          +12.452368
--------------------------
Free energy:   -630.381672
Extrapolated:  -629.730215

Fermi level: -4.81520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73488    0.06874
  0   316     -4.68704    0.04829
  0   317     -4.60881    0.02504
  0   318     -4.56802    0.01730

  1   315     -4.91809    0.32742
  1   316     -4.90975    0.32009
  1   317     -4.86123    0.27248
  1   318     -4.82757    0.23595



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77051
  1 Mo    0.00000   -0.00756   -3.09248
  2 Mo    0.00000    0.00004    2.37050
  3 O     2.47713    0.00106   -0.42859
  4 O    -2.47713    0.00106   -0.42859
  5 O    -0.00000    0.00343    2.37654
  6 O     0.00000   -0.00054   -3.05705
  7 Mo    0.00000   -0.19252    0.14704
  8 Mo   -0.00000    0.00054   -0.72767
  9 O     2.62596    0.02509   -0.21522
 10 O    -2.62596    0.02509   -0.21522
 11 O    -0.00000    0.00663    2.33963
 12 O    -0.00000    0.01528    0.01691
 13 Mo    0.00000   -0.02218   -0.01607
 14 Mo   -0.00000    0.02502   -0.00115
 15 O     0.00969    0.00206    0.02019
 16 O    -0.00969    0.00206    0.02019
 17 O     0.00000   -0.01723    0.03997
 18 O    -0.00000    0.00459    0.02240
 19 Mo   -0.00000    0.00867    0.03137
 20 Mo   -0.00000    0.17272   -0.08783
 21 O    -0.09561    0.05043    0.10882
 22 O     0.09561    0.05043    0.10882
 23 O     0.00000   -0.04145   -0.00328
 24 O     0.00000   -0.00275    0.76838
 25 Mo   -0.00000    0.00189   -3.09292
 26 Mo    0.00000   -0.00339    2.36253
 27 O     2.47608   -0.00088   -0.42880
 28 O    -2.47608   -0.00088   -0.42880
 29 O    -0.00000    0.00983    2.37114
 30 O     0.00000   -0.00746   -3.02259
 31 Mo   -0.00000    0.20791    0.14660
 32 Mo    0.00000   -0.01313   -0.58653
 33 O     2.62564   -0.02028   -0.21569
 34 O    -2.62564   -0.02028   -0.21569
 35 O    -0.00000    0.06621    2.30581
 36 O     0.00000   -0.00717    0.03114
 37 Mo   -0.00000    0.00410    0.01495
 38 Mo    0.00000   -0.00819    0.00502
 39 O    -0.00336   -0.00348    0.01191
 40 O     0.00336   -0.00348    0.01191
 41 O    -0.00000    0.03827   -0.01610
 42 O     0.00000    0.00061   -0.00239
 43 Mo    0.00000   -0.02415   -0.02980
 44 Mo    0.00000   -0.01897   -0.05446
 45 O     0.05440    0.03361   -0.09479
 46 O    -0.05440    0.03361   -0.09479
 47 O     0.00000   -0.00846    0.02073
 48 O    -0.00000    0.00336    0.76789
 49 Mo    0.00000   -0.00120   -3.08457
 50 Mo   -0.00000    0.00309    2.36364
 51 O     2.46526    0.00019   -0.43022
 52 O    -2.46526    0.00019   -0.43022
 53 O     0.00000   -0.00316    2.37001
 54 O    -0.00000    0.00597   -3.02457
 55 Mo   -0.00000    0.00240    0.38529
 56 Mo   -0.00000    0.00840   -0.59169
 57 O     2.61036    0.00291   -0.24382
 58 O    -2.61036    0.00291   -0.24382
 59 O     0.00000   -0.06180    2.31962
 60 O     0.00000   -0.01657    0.01491
 61 Mo    0.00000   -0.01963    0.00459
 62 Mo    0.00000   -0.03109   -0.00359
 63 O     0.00532   -0.01488    0.00084
 64 O    -0.00532   -0.01488    0.00084
 65 O    -0.00000    0.01236   -0.02147
 66 O    -0.00000    0.00234    0.02078
 67 Mo   -0.00000    0.01488    0.00163
 68 Mo    0.00000   -0.04994    0.08810
 69 O     0.00452    0.01037    0.01189
 70 O    -0.00452    0.01037    0.01189
 71 O     0.00000   -0.03408   -0.01037
 72 N     0.00000   -0.06849    0.01709
 73 N     0.00000   -0.17015    0.13578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.737427   24.728187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.267074   25.706722    ( 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  01:56:18  -5.55   +inf  -629.729280    3      1      
iter:   2  01:58:41  -4.82  -3.69  -629.756534    3      1      
iter:   3  02:01:04  -5.01  -2.97  -629.729940    3      1      
iter:   4  02:03:26  -5.67  -4.26  -629.729996    2      1      
iter:   5  02:05:49  -6.25  -4.82  -629.730069    2      1      
iter:   6  02:08:12  -6.50  -5.04  -629.730069    2      1      
iter:   7  02:10:35  -6.82  -5.01  -629.730068    2      1      
iter:   8  02:12:57  -7.15  -5.09  -629.730029    2      1      
iter:   9  02:15:17  -7.46  -5.54  -629.730034    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243441, -43.708195, 0.046833) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.300354
Potential:     -419.336533
External:        +0.000000
XC:            -434.494643
Entropy (-ST):   -1.302903
Local:          +12.452239
--------------------------
Free energy:   -630.381485
Extrapolated:  -629.730034

Fermi level: -4.81500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73470    0.06875
  0   316     -4.68684    0.04828
  0   317     -4.60861    0.02503
  0   318     -4.56786    0.01731

  1   315     -4.91790    0.32743
  1   316     -4.90958    0.32011
  1   317     -4.86104    0.27249
  1   318     -4.82736    0.23593



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77048
  1 Mo    0.00000   -0.00756   -3.09270
  2 Mo    0.00000    0.00004    2.37034
  3 O     2.47709    0.00107   -0.42870
  4 O    -2.47709    0.00107   -0.42870
  5 O    -0.00000    0.00344    2.37662
  6 O     0.00000   -0.00054   -3.05703
  7 Mo    0.00000   -0.19256    0.14724
  8 Mo   -0.00000    0.00054   -0.72771
  9 O     2.62599    0.02509   -0.21511
 10 O    -2.62599    0.02509   -0.21511
 11 O    -0.00000    0.00663    2.33987
 12 O    -0.00000    0.01527    0.01696
 13 Mo    0.00000   -0.02207   -0.01595
 14 Mo   -0.00000    0.02503   -0.00111
 15 O     0.00969    0.00207    0.02042
 16 O    -0.00969    0.00207    0.02042
 17 O     0.00000   -0.01747    0.03959
 18 O    -0.00000    0.00462    0.02252
 19 Mo   -0.00000    0.00869    0.03129
 20 Mo   -0.00000    0.17307   -0.09011
 21 O    -0.09548    0.05036    0.10870
 22 O     0.09548    0.05036    0.10870
 23 O     0.00000   -0.04155   -0.00320
 24 O     0.00000   -0.00275    0.76835
 25 Mo   -0.00000    0.00189   -3.09313
 26 Mo    0.00000   -0.00339    2.36238
 27 O     2.47605   -0.00088   -0.42891
 28 O    -2.47605   -0.00088   -0.42891
 29 O    -0.00000    0.00983    2.37127
 30 O     0.00000   -0.00744   -3.02256
 31 Mo   -0.00000    0.20795    0.14680
 32 Mo    0.00000   -0.01312   -0.58653
 33 O     2.62566   -0.02028   -0.21557
 34 O    -2.62566   -0.02028   -0.21557
 35 O    -0.00000    0.06623    2.30599
 36 O     0.00000   -0.00713    0.03130
 37 Mo    0.00000    0.00390    0.01526
 38 Mo    0.00000   -0.00821    0.00499
 39 O    -0.00337   -0.00348    0.01214
 40 O     0.00337   -0.00348    0.01214
 41 O    -0.00000    0.03830   -0.01591
 42 O     0.00000    0.00064   -0.00218
 43 Mo    0.00000   -0.02421   -0.03009
 44 Mo    0.00000   -0.01871   -0.05562
 45 O     0.05490    0.03379   -0.09570
 46 O    -0.05490    0.03379   -0.09570
 47 O     0.00000   -0.00826    0.02053
 48 O    -0.00000    0.00336    0.76787
 49 Mo    0.00000   -0.00121   -3.08477
 50 Mo   -0.00000    0.00309    2.36348
 51 O     2.46522    0.00019   -0.43032
 52 O    -2.46522    0.00019   -0.43032
 53 O     0.00000   -0.00316    2.37013
 54 O    -0.00000    0.00595   -3.02454
 55 Mo   -0.00000    0.00239    0.38550
 56 Mo   -0.00000    0.00838   -0.59166
 57 O     2.61038    0.00291   -0.24370
 58 O    -2.61038    0.00291   -0.24370
 59 O     0.00000   -0.06182    2.31979
 60 O     0.00000   -0.01663    0.01501
 61 Mo    0.00000   -0.01962    0.00469
 62 Mo    0.00000   -0.03109   -0.00363
 63 O     0.00545   -0.01488    0.00101
 64 O    -0.00545   -0.01488    0.00101
 65 O    -0.00000    0.01245   -0.02136
 66 O    -0.00000    0.00230    0.02096
 67 Mo   -0.00000    0.01490    0.00137
 68 Mo    0.00000   -0.04987    0.08760
 69 O     0.00474    0.01041    0.01180
 70 O    -0.00474    0.01041    0.01180
 71 O     0.00000   -0.03421   -0.01051
 72 N     0.00000   -0.08250   -0.01132
 73 N     0.00000   -0.15160    0.16318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.742947   24.719756    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.269229   25.697988    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:39:31  -3.38   +inf  -629.746198    3      1      
iter:   2  02:41:54  -3.29  -2.92  -630.325464    3      1      
iter:   3  02:44:17  -3.58  -2.23  -629.728111    3      1      
iter:   4  02:46:40  -4.23  -3.39  -629.729019    3      1      
iter:   5  02:49:03  -4.78  -3.75  -629.728191    3      1      
iter:   6  02:51:26  -4.81  -4.01  -629.727928    3      1      
iter:   7  02:53:49  -5.13  -3.99  -629.728060    2      1      
iter:   8  02:56:03  -5.43  -4.04  -629.727533    2      1      
iter:   9  02:58:15  -5.81  -4.50  -629.727831    2      1      
iter:  10  03:00:27  -5.92  -4.25  -629.727151    2      1      
iter:  11  03:02:39  -6.47  -4.26  -629.727336    2      1      
iter:  12  03:04:51  -6.58  -4.60  -629.727280    2      1      
iter:  13  03:07:04  -6.67  -4.55  -629.727363    2      1      
iter:  14  03:09:16  -6.89  -4.76  -629.727519    2      1      
iter:  15  03:11:26  -7.17  -4.76  -629.727443    2      1      
iter:  16  03:13:42  -7.47  -4.98  -629.727522    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243483, -43.706091, 0.045835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.704227
Potential:     -419.650426
External:        +0.000000
XC:            -434.580865
Entropy (-ST):   -1.302752
Local:          +12.450918
--------------------------
Free energy:   -630.378898
Extrapolated:  -629.727522

Fermi level: -4.81630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73611    0.06880
  0   316     -4.68782    0.04816
  0   317     -4.60980    0.02501
  0   318     -4.56899    0.01728

  1   315     -4.91896    0.32722
  1   316     -4.91119    0.32040
  1   317     -4.86243    0.27258
  1   318     -4.82846    0.23572



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77075
  1 Mo    0.00000   -0.00751   -3.09336
  2 Mo    0.00000    0.00006    2.36972
  3 O     2.47633    0.00107   -0.42899
  4 O    -2.47633    0.00107   -0.42899
  5 O    -0.00000    0.00340    2.37566
  6 O     0.00000   -0.00053   -3.05763
  7 Mo    0.00000   -0.19259    0.14607
  8 Mo   -0.00000    0.00057   -0.72861
  9 O     2.62565    0.02512   -0.21573
 10 O    -2.62565    0.02512   -0.21573
 11 O    -0.00000    0.00662    2.33932
 12 O    -0.00000    0.01542    0.01614
 13 Mo    0.00000   -0.02045   -0.01704
 14 Mo   -0.00000    0.02508   -0.00178
 15 O     0.00976    0.00195    0.01954
 16 O    -0.00976    0.00195    0.01954
 17 O     0.00000   -0.02133    0.02466
 18 O    -0.00000    0.00461    0.02246
 19 Mo    0.00000    0.00753    0.03074
 20 Mo   -0.00000    0.18438   -0.09486
 21 O    -0.09248    0.04850    0.10843
 22 O     0.09248    0.04850    0.10843
 23 O     0.00000   -0.04128   -0.00232
 24 O     0.00000   -0.00276    0.76861
 25 Mo   -0.00000    0.00189   -3.09380
 26 Mo    0.00000   -0.00340    2.36178
 27 O     2.47529   -0.00089   -0.42919
 28 O    -2.47529   -0.00089   -0.42919
 29 O    -0.00000    0.00985    2.37050
 30 O     0.00000   -0.00739   -3.02316
 31 Mo   -0.00000    0.20797    0.14562
 32 Mo    0.00000   -0.01308   -0.58762
 33 O     2.62536   -0.02025   -0.21614
 34 O    -2.62536   -0.02025   -0.21614
 35 O    -0.00000    0.06626    2.30544
 36 O     0.00000   -0.00689    0.03072
 37 Mo    0.00000    0.00074    0.01708
 38 Mo    0.00000   -0.00837    0.00396
 39 O    -0.00338   -0.00335    0.01102
 40 O     0.00338   -0.00335    0.01102
 41 O    -0.00000    0.03998   -0.01778
 42 O     0.00000    0.00094   -0.00214
 43 Mo    0.00000   -0.02353   -0.03097
 44 Mo    0.00000   -0.01827   -0.05745
 45 O     0.05998    0.03798   -0.10153
 46 O    -0.05998    0.03798   -0.10153
 47 O     0.00000   -0.00888    0.02059
 48 O    -0.00000    0.00338    0.76818
 49 Mo    0.00000   -0.00128   -3.08542
 50 Mo   -0.00000    0.00309    2.36288
 51 O     2.46445    0.00019   -0.43061
 52 O    -2.46445    0.00019   -0.43061
 53 O     0.00000   -0.00312    2.36917
 54 O    -0.00000    0.00591   -3.02512
 55 Mo   -0.00000    0.00240    0.38431
 56 Mo   -0.00000    0.00825   -0.59219
 57 O     2.61012    0.00287   -0.24431
 58 O    -2.61012    0.00287   -0.24431
 59 O     0.00000   -0.06185    2.31921
 60 O     0.00000   -0.01730    0.01377
 61 Mo    0.00000   -0.01952    0.00361
 62 Mo    0.00000   -0.03101   -0.00461
 63 O     0.00590   -0.01485    0.00047
 64 O    -0.00590   -0.01485    0.00047
 65 O    -0.00000    0.01277   -0.02117
 66 O    -0.00000    0.00217    0.02085
 67 Mo   -0.00000    0.01495    0.00122
 68 Mo    0.00000   -0.05022    0.09124
 69 O     0.00531    0.01060    0.01179
 70 O    -0.00531    0.01060    0.01179
 71 O     0.00000   -0.03422   -0.01050
 72 N     0.00000   -0.24587   -0.23839
 73 N     0.00000   -0.03409    0.43095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.738602   24.726509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.267855   25.704975    ( 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  03:47:31  -3.58   +inf  -629.736578    3      1      
iter:   2  03:49:55  -3.48  -2.99  -630.092098    3      1      
iter:   3  03:52:19  -3.79  -2.36  -629.732930    3      1      
iter:   4  03:54:43  -4.44  -3.33  -629.730802    3      1      
iter:   5  03:57:06  -4.69  -3.90  -629.729014    3      1      
iter:   6  03:59:29  -5.04  -3.93  -629.729210    3      1      
iter:   7  04:01:51  -5.30  -4.14  -629.729343    2      1      
iter:   8  04:04:14  -5.73  -4.36  -629.729140    2      1      
iter:   9  04:06:37  -6.03  -4.20  -629.729646    2      1      
iter:  10  04:08:59  -6.37  -4.59  -629.729523    2      1      
iter:  11  04:11:22  -6.74  -4.74  -629.729441    2      1      
iter:  12  04:13:45  -6.71  -4.69  -629.729669    2      1      
iter:  13  04:16:03  -6.95  -4.50  -629.729453    2      1      
iter:  14  04:18:14  -7.35  -4.96  -629.729502    2      1      
iter:  15  04:20:25  -7.38  -5.02  -629.729406    2      1      
iter:  16  04:22:34  -7.68  -4.84  -629.729500    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243452, -43.707762, 0.046219) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.342556
Potential:     -419.370222
External:        +0.000000
XC:            -434.504709
Entropy (-ST):   -1.302936
Local:          +12.454344
--------------------------
Free energy:   -630.380968
Extrapolated:  -629.729500

Fermi level: -4.81550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73522    0.06876
  0   316     -4.68736    0.04829
  0   317     -4.60912    0.02504
  0   318     -4.56844    0.01732

  1   315     -4.91845    0.32747
  1   316     -4.91008    0.32011
  1   317     -4.86149    0.27244
  1   318     -4.82791    0.23599



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77085
  1 Mo    0.00000   -0.00756   -3.09267
  2 Mo    0.00000    0.00004    2.37046
  3 O     2.47710    0.00106   -0.42884
  4 O    -2.47710    0.00106   -0.42884
  5 O    -0.00000    0.00343    2.37609
  6 O     0.00000   -0.00054   -3.05735
  7 Mo    0.00000   -0.19259    0.14685
  8 Mo   -0.00000    0.00054   -0.72809
  9 O     2.62606    0.02506   -0.21559
 10 O    -2.62606    0.02506   -0.21559
 11 O    -0.00000    0.00663    2.33939
 12 O    -0.00000    0.01530    0.01667
 13 Mo    0.00000   -0.02174   -0.01617
 14 Mo   -0.00000    0.02511   -0.00124
 15 O     0.00990    0.00210    0.02020
 16 O    -0.00990    0.00210    0.02020
 17 O     0.00000   -0.01823    0.03714
 18 O    -0.00000    0.00469    0.02265
 19 Mo   -0.00000    0.00848    0.03108
 20 Mo   -0.00000    0.17628   -0.08700
 21 O    -0.09490    0.04978    0.10811
 22 O     0.09490    0.04978    0.10811
 23 O     0.00000   -0.04162   -0.00323
 24 O     0.00000   -0.00276    0.76870
 25 Mo   -0.00000    0.00189   -3.09312
 26 Mo    0.00000   -0.00339    2.36250
 27 O     2.47606   -0.00088   -0.42904
 28 O    -2.47606   -0.00088   -0.42904
 29 O    -0.00000    0.00984    2.37075
 30 O     0.00000   -0.00742   -3.02286
 31 Mo   -0.00000    0.20796    0.14643
 32 Mo    0.00000   -0.01310   -0.58700
 33 O     2.62576   -0.02025   -0.21604
 34 O    -2.62576   -0.02025   -0.21604
 35 O    -0.00000    0.06622    2.30555
 36 O     0.00000   -0.00715    0.03093
 37 Mo    0.00000    0.00335    0.01546
 38 Mo    0.00000   -0.00835    0.00490
 39 O    -0.00321   -0.00349    0.01191
 40 O     0.00321   -0.00349    0.01191
 41 O    -0.00000    0.03859   -0.01593
 42 O     0.00000    0.00075   -0.00253
 43 Mo    0.00000   -0.02415   -0.02993
 44 Mo    0.00000   -0.01989   -0.05384
 45 O     0.05596    0.03449   -0.09679
 46 O    -0.05596    0.03449   -0.09679
 47 O     0.00000   -0.00801    0.02061
 48 O    -0.00000    0.00337    0.76822
 49 Mo    0.00000   -0.00122   -3.08473
 50 Mo   -0.00000    0.00308    2.36361
 51 O     2.46522    0.00019   -0.43045
 52 O    -2.46522    0.00019   -0.43045
 53 O     0.00000   -0.00316    2.36958
 54 O    -0.00000    0.00594   -3.02483
 55 Mo   -0.00000    0.00242    0.38506
 56 Mo   -0.00000    0.00835   -0.59204
 57 O     2.61045    0.00291   -0.24417
 58 O    -2.61045    0.00291   -0.24417
 59 O     0.00000   -0.06181    2.31931
 60 O     0.00000   -0.01673    0.01450
 61 Mo    0.00000   -0.01961    0.00422
 62 Mo    0.00000   -0.03104   -0.00380
 63 O     0.00570   -0.01490    0.00086
 64 O    -0.00570   -0.01490    0.00086
 65 O    -0.00000    0.01254   -0.02094
 66 O    -0.00000    0.00217    0.02076
 67 Mo   -0.00000    0.01505    0.00199
 68 Mo    0.00000   -0.05012    0.08721
 69 O     0.00467    0.01058    0.01143
 70 O    -0.00467    0.01058    0.01143
 71 O     0.00000   -0.03436   -0.01089
 72 N     0.00000   -0.10515   -0.04585
 73 N     0.00000   -0.13166    0.19651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.738881   24.726485    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.268428   25.704734    ( 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  04:55:19  -5.72   +inf  -629.731006    3      1      
iter:   2  04:57:32  -4.86  -3.69  -629.736499    3      1      
iter:   3  04:59:44  -5.03  -3.02  -629.730488    3      1      
iter:   4  05:01:57  -5.52  -3.82  -629.729433    3      1      
iter:   5  05:04:09  -6.12  -4.78  -629.729390    2      1      
iter:   6  05:06:22  -6.58  -5.01  -629.729389    2      1      
iter:   7  05:08:35  -7.00  -5.22  -629.729322    2      1      
iter:   8  05:10:47  -7.39  -5.50  -629.729356    2      1      
iter:   9  05:13:02  -7.81  -5.46  -629.729325    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243449, -43.707691, 0.046261) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.359071
Potential:     -419.381656
External:        +0.000000
XC:            -434.508143
Entropy (-ST):   -1.302963
Local:          +12.452885
--------------------------
Free energy:   -630.380806
Extrapolated:  -629.729325

Fermi level: -4.81539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73504    0.06873
  0   316     -4.68731    0.04831
  0   317     -4.60902    0.02504
  0   318     -4.56824    0.01731

  1   315     -4.91832    0.32746
  1   316     -4.90990    0.32006
  1   317     -4.86140    0.27246
  1   318     -4.82782    0.23601



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77057
  1 Mo    0.00000   -0.00755   -3.09235
  2 Mo    0.00000    0.00004    2.37089
  3 O     2.47728    0.00107   -0.42855
  4 O    -2.47728    0.00107   -0.42855
  5 O    -0.00000    0.00343    2.37662
  6 O     0.00000   -0.00053   -3.05693
  7 Mo    0.00000   -0.19252    0.14716
  8 Mo   -0.00000    0.00055   -0.72769
  9 O     2.62588    0.02509   -0.21528
 10 O    -2.62588    0.02509   -0.21528
 11 O    -0.00000    0.00663    2.33898
 12 O    -0.00000    0.01531    0.01628
 13 Mo    0.00000   -0.02178   -0.01680
 14 Mo   -0.00000    0.02504   -0.00176
 15 O     0.00966    0.00204    0.01969
 16 O    -0.00966    0.00204    0.01969
 17 O     0.00000   -0.01824    0.03643
 18 O    -0.00000    0.00460    0.02243
 19 Mo   -0.00000    0.00848    0.03132
 20 Mo   -0.00000    0.17563   -0.08891
 21 O    -0.09492    0.04989    0.10888
 22 O     0.09492    0.04989    0.10888
 23 O     0.00000   -0.04151   -0.00298
 24 O     0.00000   -0.00274    0.76843
 25 Mo   -0.00000    0.00190   -3.09278
 26 Mo    0.00000   -0.00339    2.36291
 27 O     2.47624   -0.00089   -0.42876
 28 O    -2.47624   -0.00089   -0.42876
 29 O    -0.00000    0.00984    2.37130
 30 O     0.00000   -0.00743   -3.02246
 31 Mo   -0.00000    0.20791    0.14672
 32 Mo    0.00000   -0.01314   -0.58654
 33 O     2.62556   -0.02027   -0.21574
 34 O    -2.62556   -0.02027   -0.21574
 35 O    -0.00000    0.06623    2.30519
 36 O     0.00000   -0.00711    0.03060
 37 Mo    0.00000    0.00334    0.01492
 38 Mo    0.00000   -0.00818    0.00441
 39 O    -0.00341   -0.00345    0.01137
 40 O     0.00341   -0.00345    0.01137
 41 O    -0.00000    0.03873   -0.01653
 42 O     0.00000    0.00065   -0.00273
 43 Mo    0.00000   -0.02404   -0.03000
 44 Mo    0.00000   -0.01906   -0.05515
 45 O     0.05588    0.03469   -0.09665
 46 O    -0.05588    0.03469   -0.09665
 47 O     0.00000   -0.00837    0.02076
 48 O    -0.00000    0.00335    0.76797
 49 Mo    0.00000   -0.00122   -3.08443
 50 Mo   -0.00000    0.00308    2.36401
 51 O     2.46540    0.00019   -0.43017
 52 O    -2.46540    0.00019   -0.43017
 53 O     0.00000   -0.00315    2.37012
 54 O    -0.00000    0.00594   -3.02443
 55 Mo   -0.00000    0.00240    0.38543
 56 Mo   -0.00000    0.00838   -0.59155
 57 O     2.61031    0.00290   -0.24387
 58 O    -2.61031    0.00290   -0.24387
 59 O     0.00000   -0.06184    2.31898
 60 O     0.00000   -0.01675    0.01419
 61 Mo    0.00000   -0.01960    0.00378
 62 Mo    0.00000   -0.03113   -0.00424
 63 O     0.00538   -0.01487    0.00028
 64 O    -0.00538   -0.01487    0.00028
 65 O    -0.00000    0.01250   -0.02147
 66 O    -0.00000    0.00236    0.02040
 67 Mo   -0.00000    0.01487    0.00184
 68 Mo    0.00000   -0.05008    0.08840
 69 O     0.00462    0.01046    0.01187
 70 O    -0.00462    0.01046    0.01187
 71 O     0.00000   -0.03421   -0.01038
 72 N     0.00000   -0.11496   -0.04864
 73 N     0.00000   -0.13052    0.20984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.742010   24.723474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.273501   25.700647    ( 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  05:43:38  -3.94   +inf  -629.728223    3      1      
iter:   2  05:46:03  -4.77  -3.98  -629.726471    3      1      
iter:   3  05:48:26  -5.22  -3.54  -629.728382    2      1      
iter:   4  05:50:50  -5.71  -3.95  -629.727482    3      1      
iter:   5  05:53:13  -5.96  -4.37  -629.727740    2      1      
iter:   6  05:55:35  -5.74  -4.44  -629.727430    2      1      
iter:   7  05:57:58  -6.21  -4.70  -629.727591    2      1      
iter:   8  06:00:21  -6.63  -4.80  -629.727462    2      1      
iter:   9  06:02:43  -6.89  -4.87  -629.727499    2      1      
iter:  10  06:05:07  -7.39  -5.12  -629.727550    2      1      
iter:  11  06:07:29  -7.70  -5.04  -629.727464    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243471, -43.706190, 0.044597) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.405075
Potential:     -419.413583
External:        +0.000000
XC:            -434.518214
Entropy (-ST):   -1.303086
Local:          +12.450801
--------------------------
Free energy:   -630.379007
Extrapolated:  -629.727464

Fermi level: -4.81701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73663    0.06872
  0   316     -4.68908    0.04837
  0   317     -4.61066    0.02504
  0   318     -4.56997    0.01733

  1   315     -4.92007    0.32757
  1   316     -4.91143    0.31998
  1   317     -4.86295    0.27239
  1   318     -4.82957    0.23616



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77039
  1 Mo    0.00000   -0.00755   -3.09279
  2 Mo    0.00000    0.00005    2.37042
  3 O     2.47754    0.00107   -0.42869
  4 O    -2.47754    0.00107   -0.42869
  5 O    -0.00000    0.00342    2.37652
  6 O     0.00000   -0.00053   -3.05711
  7 Mo    0.00000   -0.19252    0.14742
  8 Mo   -0.00000    0.00055   -0.72732
  9 O     2.62603    0.02509   -0.21512
 10 O    -2.62603    0.02509   -0.21512
 11 O    -0.00000    0.00662    2.33959
 12 O    -0.00000    0.01537    0.01689
 13 Mo    0.00000   -0.02151   -0.01605
 14 Mo   -0.00000    0.02509   -0.00099
 15 O     0.00963    0.00192    0.02026
 16 O    -0.00963    0.00192    0.02026
 17 O     0.00000   -0.01910    0.03157
 18 O    -0.00000    0.00459    0.02263
 19 Mo   -0.00000    0.00848    0.03293
 20 Mo   -0.00000    0.17700   -0.08979
 21 O    -0.09467    0.04909    0.10973
 22 O     0.09467    0.04909    0.10973
 23 O     0.00000   -0.04187   -0.00342
 24 O     0.00000   -0.00274    0.76824
 25 Mo   -0.00000    0.00191   -3.09322
 26 Mo    0.00000   -0.00338    2.36243
 27 O     2.47649   -0.00089   -0.42890
 28 O    -2.47649   -0.00089   -0.42890
 29 O    -0.00000    0.00985    2.37126
 30 O     0.00000   -0.00746   -3.02263
 31 Mo   -0.00000    0.20791    0.14699
 32 Mo    0.00000   -0.01312   -0.58624
 33 O     2.62571   -0.02025   -0.21556
 34 O    -2.62571   -0.02025   -0.21556
 35 O    -0.00000    0.06621    2.30585
 36 O     0.00000   -0.00695    0.03118
 37 Mo    0.00000    0.00243    0.01663
 38 Mo    0.00000   -0.00817    0.00537
 39 O    -0.00344   -0.00331    0.01185
 40 O     0.00344   -0.00331    0.01185
 41 O    -0.00000    0.03952   -0.01583
 42 O     0.00000    0.00080   -0.00260
 43 Mo    0.00000   -0.02381   -0.02930
 44 Mo    0.00000   -0.01871   -0.05785
 45 O     0.05823    0.03661   -0.10003
 46 O    -0.05823    0.03661   -0.10003
 47 O     0.00000   -0.00764    0.02070
 48 O    -0.00000    0.00336    0.76779
 49 Mo    0.00000   -0.00125   -3.08487
 50 Mo   -0.00000    0.00308    2.36353
 51 O     2.46566    0.00019   -0.43031
 52 O    -2.46566    0.00019   -0.43031
 53 O     0.00000   -0.00314    2.37003
 54 O    -0.00000    0.00597   -3.02460
 55 Mo   -0.00000    0.00239    0.38566
 56 Mo   -0.00000    0.00834   -0.59111
 57 O     2.61047    0.00289   -0.24370
 58 O    -2.61047    0.00289   -0.24370
 59 O     0.00000   -0.06181    2.31960
 60 O     0.00000   -0.01696    0.01453
 61 Mo    0.00000   -0.01953    0.00464
 62 Mo    0.00000   -0.03119   -0.00332
 63 O     0.00531   -0.01486    0.00083
 64 O    -0.00531   -0.01486    0.00083
 65 O    -0.00000    0.01240   -0.02050
 66 O    -0.00000    0.00228    0.02050
 67 Mo   -0.00000    0.01447    0.00390
 68 Mo    0.00000   -0.04975    0.09002
 69 O     0.00427    0.01083    0.01225
 70 O    -0.00427    0.01083    0.01225
 71 O     0.00000   -0.03479   -0.01069
 72 N     0.00000   -0.12736   -0.06333
 73 N     0.00000   -0.13417    0.23180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.752180   24.712924    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.289706   25.687119    ( 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  06:42:26  -2.92   +inf  -629.729633    3      1      
iter:   2  06:44:50  -3.65  -3.28  -629.789527    3      1      
iter:   3  06:47:14  -4.08  -2.62  -629.723305    3      1      
iter:   4  06:49:38  -4.65  -3.79  -629.722644    3      1      
iter:   5  06:52:00  -4.84  -3.87  -629.723147    3      1      
iter:   6  06:54:23  -4.74  -3.84  -629.721733    2      1      
iter:   7  06:56:47  -5.13  -4.20  -629.722236    2      1      
iter:   8  06:59:09  -5.61  -4.27  -629.721669    2      1      
iter:   9  07:01:28  -5.91  -4.29  -629.721928    2      1      
iter:  10  07:03:40  -6.27  -4.66  -629.721933    2      1      
iter:  11  07:05:52  -6.69  -4.68  -629.721757    2      1      
iter:  12  07:08:04  -6.88  -4.37  -629.721955    2      1      
iter:  13  07:10:17  -6.86  -4.77  -629.722086    2      1      
iter:  14  07:12:35  -7.24  -4.70  -629.721810    2      1      
iter:  15  07:14:58  -7.31  -4.58  -629.722032    2      1      
iter:  16  07:17:21  -7.39  -4.89  -629.722016    2      1      
iter:  17  07:19:44  -7.56  -5.01  -629.721941    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243485, -43.700260, 0.039596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.477184
Potential:     -419.459297
External:        +0.000000
XC:            -434.540496
Entropy (-ST):   -1.303184
Local:          +12.452260
--------------------------
Free energy:   -630.373532
Extrapolated:  -629.721941

Fermi level: -4.82181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74142    0.06871
  0   316     -4.69378    0.04833
  0   317     -4.61538    0.02503
  0   318     -4.57468    0.01731

  1   315     -4.92476    0.32748
  1   316     -4.91638    0.32011
  1   317     -4.86775    0.27238
  1   318     -4.83433    0.23611



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77065
  1 Mo    0.00000   -0.00754   -3.09249
  2 Mo   -0.00000    0.00007    2.37085
  3 O     2.47728    0.00107   -0.42843
  4 O    -2.47728    0.00107   -0.42843
  5 O    -0.00000    0.00338    2.37625
  6 O     0.00000   -0.00052   -3.05716
  7 Mo    0.00000   -0.19254    0.14745
  8 Mo   -0.00000    0.00057   -0.72705
  9 O     2.62584    0.02511   -0.21500
 10 O    -2.62584    0.02511   -0.21500
 11 O    -0.00000    0.00659    2.33945
 12 O    -0.00000    0.01544    0.01661
 13 Mo    0.00000   -0.01943   -0.01515
 14 Mo   -0.00000    0.02517   -0.00071
 15 O     0.00957    0.00172    0.02001
 16 O    -0.00957    0.00172    0.02001
 17 O     0.00000   -0.02213    0.01425
 18 O    -0.00000    0.00470    0.02269
 19 Mo   -0.00000    0.00835    0.03280
 20 Mo   -0.00000    0.19354   -0.08292
 21 O    -0.09173    0.04650    0.10603
 22 O     0.09173    0.04650    0.10603
 23 O     0.00000   -0.04055   -0.00597
 24 O     0.00000   -0.00277    0.76848
 25 Mo   -0.00000    0.00196   -3.09293
 26 Mo    0.00000   -0.00340    2.36286
 27 O     2.47625   -0.00089   -0.42863
 28 O    -2.47625   -0.00089   -0.42863
 29 O    -0.00000    0.00988    2.37122
 30 O     0.00000   -0.00747   -3.02270
 31 Mo   -0.00000    0.20789    0.14700
 32 Mo    0.00000   -0.01306   -0.58621
 33 O     2.62556   -0.02021   -0.21537
 34 O    -2.62556   -0.02021   -0.21537
 35 O    -0.00000    0.06620    2.30577
 36 O     0.00000   -0.00660    0.03102
 37 Mo    0.00000   -0.00101    0.02010
 38 Mo    0.00000   -0.00831    0.00562
 39 O    -0.00356   -0.00310    0.01135
 40 O     0.00356   -0.00310    0.01135
 41 O    -0.00000    0.04244   -0.01724
 42 O     0.00000    0.00124   -0.00344
 43 Mo    0.00000   -0.02371   -0.02768
 44 Mo    0.00000   -0.02494   -0.05371
 45 O     0.06283    0.04222   -0.10798
 46 O    -0.06283    0.04222   -0.10798
 47 O     0.00000   -0.00753    0.01878
 48 O    -0.00000    0.00339    0.76809
 49 Mo    0.00000   -0.00133   -3.08455
 50 Mo   -0.00000    0.00308    2.36393
 51 O     2.46541    0.00020   -0.43004
 52 O    -2.46541    0.00020   -0.43004
 53 O     0.00000   -0.00310    2.36982
 54 O    -0.00000    0.00599   -3.02464
 55 Mo   -0.00000    0.00243    0.38563
 56 Mo   -0.00000    0.00817   -0.59042
 57 O     2.61039    0.00286   -0.24357
 58 O    -2.61039    0.00286   -0.24357
 59 O     0.00000   -0.06181    2.31962
 60 O     0.00000   -0.01755    0.01361
 61 Mo    0.00000   -0.01972    0.00427
 62 Mo    0.00000   -0.03116   -0.00337
 63 O     0.00541   -0.01477    0.00076
 64 O    -0.00541   -0.01477    0.00076
 65 O    -0.00000    0.01284   -0.01876
 66 O    -0.00000    0.00211    0.01998
 67 Mo   -0.00000    0.01436    0.00622
 68 Mo    0.00000   -0.05148    0.08962
 69 O     0.00470    0.01086    0.01103
 70 O    -0.00470    0.01086    0.01103
 71 O     0.00000   -0.03624   -0.01329
 72 N     0.00000   -0.10296   -0.02196
 73 N     0.00000   -0.11829    0.23766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.744461   24.720261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.277409   25.697217    ( 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  08:02:35  -3.17   +inf  -629.736671    3      1      
iter:   2  08:05:00  -3.69  -3.20  -629.860482    3      1      
iter:   3  08:07:24  -4.03  -2.50  -629.727816    3      1      
iter:   4  08:09:47  -4.55  -3.57  -629.726884    3      1      
iter:   5  08:12:10  -4.96  -4.06  -629.726071    2      1      
iter:   6  08:14:32  -4.90  -4.12  -629.726150    2      1      
iter:   7  08:16:55  -5.21  -4.38  -629.725941    2      1      
iter:   8  08:19:19  -5.70  -4.31  -629.726247    2      1      
iter:   9  08:21:41  -6.18  -4.69  -629.726104    2      1      
iter:  10  08:24:04  -6.35  -4.52  -629.726287    2      1      
iter:  11  08:26:27  -6.74  -4.54  -629.726292    2      1      
iter:  12  08:28:47  -7.06  -4.66  -629.726100    2      1      
iter:  13  08:30:59  -7.04  -4.81  -629.726135    2      1      
iter:  14  08:33:10  -7.38  -4.99  -629.726051    2      1      
iter:  15  08:35:22  -7.41  -4.74  -629.726191    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243475, -43.703634, 0.042818) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.341220
Potential:     -419.360631
External:        +0.000000
XC:            -434.509628
Entropy (-ST):   -1.303025
Local:          +12.454362
--------------------------
Free energy:   -630.377704
Extrapolated:  -629.726191

Fermi level: -4.81881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73844    0.06872
  0   316     -4.69065    0.04829
  0   317     -4.61235    0.02502
  0   318     -4.57148    0.01728

  1   315     -4.92162    0.32735
  1   316     -4.91347    0.32019
  1   317     -4.86478    0.27243
  1   318     -4.83125    0.23603



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77064
  1 Mo    0.00000   -0.00754   -3.09248
  2 Mo    0.00000    0.00005    2.37040
  3 O     2.47714    0.00107   -0.42868
  4 O    -2.47714    0.00107   -0.42868
  5 O    -0.00000    0.00341    2.37606
  6 O     0.00000   -0.00055   -3.05723
  7 Mo    0.00000   -0.19257    0.14712
  8 Mo   -0.00000    0.00054   -0.72725
  9 O     2.62567    0.02507   -0.21531
 10 O    -2.62567    0.02507   -0.21531
 11 O    -0.00000    0.00661    2.33896
 12 O    -0.00000    0.01536    0.01655
 13 Mo    0.00000   -0.02072   -0.01618
 14 Mo   -0.00000    0.02524   -0.00116
 15 O     0.00987    0.00197    0.02011
 16 O    -0.00987    0.00197    0.02011
 17 O     0.00000   -0.01977    0.02686
 18 O    -0.00000    0.00481    0.02264
 19 Mo   -0.00000    0.00839    0.03336
 20 Mo   -0.00000    0.17978   -0.08414
 21 O    -0.09351    0.04813    0.10791
 22 O     0.09351    0.04813    0.10791
 23 O     0.00000   -0.04269   -0.00427
 24 O     0.00000   -0.00278    0.76848
 25 Mo   -0.00000    0.00192   -3.09295
 26 Mo    0.00000   -0.00339    2.36244
 27 O     2.47610   -0.00089   -0.42889
 28 O    -2.47610   -0.00089   -0.42889
 29 O    -0.00000    0.00984    2.37091
 30 O     0.00000   -0.00741   -3.02272
 31 Mo   -0.00000    0.20791    0.14672
 32 Mo    0.00000   -0.01307   -0.58623
 33 O     2.62541   -0.02023   -0.21572
 34 O    -2.62541   -0.02023   -0.21572
 35 O    -0.00000    0.06624    2.30525
 36 O     0.00000   -0.00692    0.03092
 37 Mo    0.00000    0.00134    0.01714
 38 Mo    0.00000   -0.00844    0.00500
 39 O    -0.00326   -0.00331    0.01174
 40 O     0.00326   -0.00331    0.01174
 41 O    -0.00000    0.04010   -0.01613
 42 O     0.00000    0.00081   -0.00306
 43 Mo    0.00000   -0.02416   -0.02985
 44 Mo    0.00000   -0.01979   -0.05699
 45 O     0.06153    0.03811   -0.10429
 46 O    -0.06153    0.03811   -0.10429
 47 O     0.00000   -0.00777    0.02022
 48 O    -0.00000    0.00338    0.76804
 49 Mo    0.00000   -0.00127   -3.08452
 50 Mo   -0.00000    0.00308    2.36356
 51 O     2.46526    0.00019   -0.43029
 52 O    -2.46526    0.00019   -0.43029
 53 O     0.00000   -0.00312    2.36968
 54 O    -0.00000    0.00594   -3.02465
 55 Mo   -0.00000    0.00244    0.38534
 56 Mo   -0.00000    0.00827   -0.59093
 57 O     2.61015    0.00290   -0.24391
 58 O    -2.61015    0.00290   -0.24391
 59 O     0.00000   -0.06183    2.31900
 60 O     0.00000   -0.01707    0.01397
 61 Mo    0.00000   -0.01960    0.00374
 62 Mo    0.00000   -0.03111   -0.00391
 63 O     0.00574   -0.01489    0.00091
 64 O    -0.00574   -0.01489    0.00091
 65 O    -0.00000    0.01246   -0.02108
 66 O    -0.00000    0.00218    0.02039
 67 Mo   -0.00000    0.01490    0.00416
 68 Mo    0.00000   -0.04961    0.09021
 69 O     0.00516    0.01126    0.01078
 70 O    -0.00516    0.01126    0.01078
 71 O     0.00000   -0.03413   -0.01150
 72 N     0.00000   -0.10199   -0.01391
 73 N     0.00000   -0.16536    0.15549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.744491   24.719638    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.277757   25.696633    ( 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  09:11:26  -5.40   +inf  -629.725741    3      1      
iter:   2  09:13:51  -4.45  -3.47  -629.778945    3      1      
iter:   3  09:16:15  -4.59  -2.79  -629.725933    3      1      
iter:   4  09:18:39  -5.14  -3.83  -629.726148    3      1      
iter:   5  09:21:01  -5.72  -4.67  -629.726025    2      1      
iter:   6  09:23:24  -6.12  -5.08  -629.726061    2      1      
iter:   7  09:25:47  -6.45  -5.15  -629.725988    2      1      
iter:   8  09:28:10  -6.86  -5.12  -629.726026    2      1      
iter:   9  09:30:33  -7.13  -5.46  -629.726003    2      1      
iter:  10  09:32:55  -7.55  -5.26  -629.726030    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243486, -43.703594, 0.042344) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.318598
Potential:     -419.340197
External:        +0.000000
XC:            -434.505472
Entropy (-ST):   -1.303086
Local:          +12.452584
--------------------------
Free energy:   -630.377573
Extrapolated:  -629.726030

Fermi level: -4.81925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73886    0.06871
  0   316     -4.69115    0.04831
  0   317     -4.61282    0.02503
  0   318     -4.57200    0.01729

  1   315     -4.92212    0.32741
  1   316     -4.91382    0.32011
  1   317     -4.86522    0.27242
  1   318     -4.83171    0.23606



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77073
  1 Mo    0.00000   -0.00755   -3.09236
  2 Mo    0.00000    0.00005    2.37065
  3 O     2.47719    0.00106   -0.42854
  4 O    -2.47719    0.00106   -0.42854
  5 O    -0.00000    0.00341    2.37622
  6 O     0.00000   -0.00053   -3.05705
  7 Mo    0.00000   -0.19254    0.14725
  8 Mo   -0.00000    0.00055   -0.72731
  9 O     2.62580    0.02508   -0.21510
 10 O    -2.62580    0.02508   -0.21510
 11 O    -0.00000    0.00661    2.33968
 12 O    -0.00000    0.01533    0.01679
 13 Mo    0.00000   -0.02053   -0.01551
 14 Mo   -0.00000    0.02514   -0.00082
 15 O     0.00968    0.00187    0.02011
 16 O    -0.00968    0.00187    0.02011
 17 O     0.00000   -0.01970    0.02471
 18 O    -0.00000    0.00480    0.02257
 19 Mo   -0.00000    0.00827    0.03254
 20 Mo   -0.00000    0.18164   -0.08239
 21 O    -0.09349    0.04799    0.10721
 22 O     0.09349    0.04799    0.10721
 23 O     0.00000   -0.04170   -0.00437
 24 O     0.00000   -0.00277    0.76857
 25 Mo   -0.00000    0.00193   -3.09279
 26 Mo    0.00000   -0.00339    2.36266
 27 O     2.47615   -0.00088   -0.42874
 28 O    -2.47615   -0.00088   -0.42874
 29 O    -0.00000    0.00985    2.37104
 30 O     0.00000   -0.00746   -3.02258
 31 Mo   -0.00000    0.20791    0.14679
 32 Mo    0.00000   -0.01309   -0.58634
 33 O     2.62550   -0.02023   -0.21553
 34 O    -2.62550   -0.02023   -0.21553
 35 O    -0.00000    0.06621    2.30594
 36 O     0.00000   -0.00681    0.03109
 37 Mo    0.00000    0.00110    0.01788
 38 Mo    0.00000   -0.00830    0.00556
 39 O    -0.00342   -0.00327    0.01168
 40 O     0.00342   -0.00327    0.01168
 41 O    -0.00000    0.04043   -0.01597
 42 O     0.00000    0.00093   -0.00291
 43 Mo    0.00000   -0.02369   -0.02941
 44 Mo    0.00000   -0.02127   -0.05489
 45 O     0.06043    0.03857   -0.10380
 46 O    -0.06043    0.03857   -0.10380
 47 O     0.00000   -0.00777    0.01951
 48 O    -0.00000    0.00338    0.76814
 49 Mo    0.00000   -0.00127   -3.08442
 50 Mo   -0.00000    0.00308    2.36375
 51 O     2.46531    0.00019   -0.43016
 52 O    -2.46531    0.00019   -0.43016
 53 O     0.00000   -0.00313    2.36976
 54 O    -0.00000    0.00597   -3.02454
 55 Mo   -0.00000    0.00242    0.38545
 56 Mo   -0.00000    0.00828   -0.59100
 57 O     2.61028    0.00289   -0.24368
 58 O    -2.61028    0.00289   -0.24368
 59 O     0.00000   -0.06181    2.31977
 60 O     0.00000   -0.01711    0.01430
 61 Mo    0.00000   -0.01961    0.00436
 62 Mo    0.00000   -0.03113   -0.00335
 63 O     0.00543   -0.01482    0.00086
 64 O    -0.00543   -0.01482    0.00086
 65 O    -0.00000    0.01243   -0.02004
 66 O    -0.00000    0.00212    0.02033
 67 Mo   -0.00000    0.01449    0.00418
 68 Mo    0.00000   -0.05010    0.09010
 69 O     0.00470    0.01092    0.01086
 70 O    -0.00470    0.01092    0.01086
 71 O     0.00000   -0.03481   -0.01179
 72 N     0.00000   -0.08131   -0.00629
 73 N     0.00000   -0.15478    0.13364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.748736   24.703848    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.286753   25.681308    ( 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  09:56:43  -2.95   +inf  -629.720654    2      1      
iter:   2  09:59:08  -3.81  -3.64  -629.735259    3      1      
iter:   3  10:01:32  -4.33  -3.10  -629.720339    3      1      
iter:   4  10:03:54  -4.77  -3.64  -629.721196    3      1      
iter:   5  10:06:17  -4.68  -3.90  -629.720339    3      1      
iter:   6  10:08:41  -4.90  -4.01  -629.720566    3      1      
iter:   7  10:11:03  -5.47  -4.30  -629.720557    2      1      
iter:   8  10:13:27  -5.65  -4.46  -629.721243    2      1      
iter:   9  10:15:49  -6.16  -4.08  -629.720206    2      1      
iter:  10  10:18:12  -6.20  -4.02  -629.720596    3      1      
iter:  11  10:20:35  -6.60  -4.41  -629.720779    2      1      
iter:  12  10:22:58  -6.61  -4.56  -629.720607    2      1      
iter:  13  10:25:21  -6.94  -4.94  -629.720508    2      1      
iter:  14  10:27:43  -7.31  -4.72  -629.720633    2      1      
iter:  15  10:30:06  -7.38  -5.08  -629.720547    2      1      
iter:  16  10:32:28  -7.87  -5.04  -629.720619    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243510, -43.694114, 0.030994) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.095369
Potential:     -419.149492
External:        +0.000000
XC:            -434.467495
Entropy (-ST):   -1.303513
Local:          +12.452755
--------------------------
Free energy:   -630.372376
Extrapolated:  -629.720619

Fermi level: -4.83012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74975    0.06872
  0   316     -4.70197    0.04829
  0   317     -4.62356    0.02500
  0   318     -4.58303    0.01732

  1   315     -4.93304    0.32745
  1   316     -4.92478    0.32019
  1   317     -4.87590    0.27222
  1   318     -4.84266    0.23614



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77139
  1 Mo    0.00000   -0.00756   -3.09287
  2 Mo   -0.00000    0.00007    2.37051
  3 O     2.47694    0.00107   -0.42867
  4 O    -2.47694    0.00107   -0.42867
  5 O    -0.00000    0.00339    2.37559
  6 O     0.00000   -0.00051   -3.05759
  7 Mo    0.00000   -0.19254    0.14682
  8 Mo   -0.00000    0.00058   -0.72721
  9 O     2.62570    0.02504   -0.21550
 10 O    -2.62570    0.02504   -0.21550
 11 O    -0.00000    0.00658    2.33882
 12 O    -0.00000    0.01548    0.01579
 13 Mo    0.00000   -0.01683   -0.01278
 14 Mo   -0.00000    0.02519   -0.00006
 15 O     0.00973    0.00138    0.01938
 16 O    -0.00973    0.00138    0.01938
 17 O     0.00000   -0.01987   -0.00726
 18 O    -0.00000    0.00479    0.02309
 19 Mo   -0.00000    0.00842    0.03496
 20 Mo   -0.00000    0.18666   -0.06349
 21 O    -0.08836    0.04137    0.10072
 22 O     0.08836    0.04137    0.10072
 23 O     0.00000   -0.04167   -0.01207
 24 O     0.00000   -0.00280    0.76924
 25 Mo   -0.00000    0.00199   -3.09331
 26 Mo    0.00000   -0.00340    2.36244
 27 O     2.47591   -0.00089   -0.42887
 28 O    -2.47591   -0.00089   -0.42887
 29 O    -0.00000    0.00989    2.37076
 30 O     0.00000   -0.00749   -3.02311
 31 Mo   -0.00000    0.20789    0.14636
 32 Mo    0.00000   -0.01303   -0.58652
 33 O     2.62541   -0.02014   -0.21587
 34 O    -2.62541   -0.02014   -0.21587
 35 O    -0.00000    0.06621    2.30548
 36 O     0.00000   -0.00589    0.03011
 37 Mo    0.00000   -0.00423    0.02305
 38 Mo    0.00000   -0.00833    0.00622
 39 O    -0.00334   -0.00273    0.01070
 40 O     0.00334   -0.00273    0.01070
 41 O    -0.00000    0.04404   -0.01596
 42 O     0.00000    0.00174   -0.00498
 43 Mo    0.00000   -0.02334   -0.02687
 44 Mo    0.00000   -0.02745   -0.05376
 45 O     0.06865    0.04867   -0.11690
 46 O    -0.06865    0.04867   -0.11690
 47 O     0.00000   -0.00556    0.01453
 48 O    -0.00000    0.00342    0.76885
 49 Mo    0.00000   -0.00135   -3.08490
 50 Mo   -0.00000    0.00307    2.36352
 51 O     2.46507    0.00019   -0.43028
 52 O    -2.46507    0.00019   -0.43028
 53 O     0.00000   -0.00310    2.36937
 54 O    -0.00000    0.00600   -3.02502
 55 Mo   -0.00000    0.00245    0.38494
 56 Mo   -0.00000    0.00811   -0.59074
 57 O     2.61030    0.00287   -0.24404
 58 O    -2.61030    0.00287   -0.24404
 59 O     0.00000   -0.06183    2.31931
 60 O     0.00000   -0.01805    0.01262
 61 Mo    0.00000   -0.01959    0.00366
 62 Mo    0.00000   -0.03121   -0.00308
 63 O     0.00569   -0.01476    0.00060
 64 O    -0.00569   -0.01476    0.00060
 65 O    -0.00000    0.01160   -0.01756
 66 O    -0.00000    0.00164    0.01882
 67 Mo   -0.00000    0.01352    0.01067
 68 Mo    0.00000   -0.05066    0.09094
 69 O     0.00424    0.01156    0.00956
 70 O    -0.00424    0.01156    0.00956
 71 O     0.00000   -0.03711   -0.01680
 72 N    -0.00000    0.06143    0.32753
 73 N     0.00000   -0.34743   -0.08778

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.744309   24.716006    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.279801   25.692626    ( 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  11:01:55  -3.19   +inf  -629.724872    3      1      
iter:   2  11:04:07  -4.03  -3.71  -629.741061    3      1      
iter:   3  11:06:22  -4.52  -3.10  -629.725304    3      1      
iter:   4  11:08:40  -4.95  -3.90  -629.726200    3      1      
iter:   5  11:11:04  -4.98  -3.84  -629.725747    2      1      
iter:   6  11:13:27  -5.11  -4.00  -629.725214    3      1      
iter:   7  11:15:50  -5.65  -4.28  -629.725465    2      1      
iter:   8  11:18:13  -5.81  -4.24  -629.724964    2      1      
iter:   9  11:20:36  -6.25  -4.47  -629.725214    2      1      
iter:  10  11:22:59  -6.48  -4.54  -629.724903    2      1      
iter:  11  11:25:22  -6.46  -4.37  -629.725111    2      1      
iter:  12  11:27:45  -6.95  -4.72  -629.725063    2      1      
iter:  13  11:30:07  -7.28  -4.83  -629.725132    2      1      
iter:  14  11:32:30  -7.26  -4.98  -629.725140    2      1      
iter:  15  11:34:53  -7.48  -5.16  -629.725019    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243512, -43.701424, 0.039295) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.236242
Potential:     -419.272139
External:        +0.000000
XC:            -434.492344
Entropy (-ST):   -1.303392
Local:          +12.454918
--------------------------
Free energy:   -630.376715
Extrapolated:  -629.725019

Fermi level: -4.82183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74126    0.06862
  0   316     -4.69409    0.04844
  0   317     -4.61542    0.02503
  0   318     -4.57458    0.01729

  1   315     -4.92486    0.32755
  1   316     -4.91619    0.31993
  1   317     -4.86764    0.27225
  1   318     -4.83461    0.23641



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77034
  1 Mo    0.00000   -0.00756   -3.09227
  2 Mo    0.00000    0.00005    2.37147
  3 O     2.47806    0.00106   -0.42836
  4 O    -2.47806    0.00106   -0.42836
  5 O    -0.00000    0.00342    2.37664
  6 O     0.00000   -0.00052   -3.05627
  7 Mo    0.00000   -0.19254    0.14776
  8 Mo   -0.00000    0.00055   -0.72672
  9 O     2.62571    0.02508   -0.21512
 10 O    -2.62571    0.02508   -0.21512
 11 O    -0.00000    0.00660    2.33894
 12 O    -0.00000    0.01532    0.01637
 13 Mo    0.00000   -0.01970   -0.01451
 14 Mo   -0.00000    0.02512   -0.00045
 15 O     0.00959    0.00171    0.01987
 16 O    -0.00959    0.00171    0.01987
 17 O     0.00000   -0.01874    0.01727
 18 O    -0.00000    0.00484    0.02292
 19 Mo   -0.00000    0.00886    0.03351
 20 Mo   -0.00000    0.17884   -0.07404
 21 O    -0.09286    0.04654    0.10663
 22 O     0.09286    0.04654    0.10663
 23 O     0.00000   -0.04210   -0.00625
 24 O     0.00000   -0.00277    0.76818
 25 Mo   -0.00000    0.00195   -3.09271
 26 Mo    0.00000   -0.00338    2.36346
 27 O     2.47703   -0.00089   -0.42856
 28 O    -2.47703   -0.00089   -0.42856
 29 O    -0.00000    0.00986    2.37155
 30 O     0.00000   -0.00750   -3.02177
 31 Mo   -0.00000    0.20790    0.14732
 32 Mo    0.00000   -0.01310   -0.58576
 33 O     2.62542   -0.02022   -0.21555
 34 O    -2.62542   -0.02022   -0.21555
 35 O    -0.00000    0.06622    2.30541
 36 O     0.00000   -0.00647    0.03052
 37 Mo    0.00000    0.00009    0.01894
 38 Mo    0.00000   -0.00844    0.00590
 39 O    -0.00350   -0.00311    0.01147
 40 O     0.00350   -0.00311    0.01147
 41 O    -0.00000    0.04112   -0.01516
 42 O     0.00000    0.00088   -0.00349
 43 Mo    0.00000   -0.02410   -0.02879
 44 Mo    0.00000   -0.02270   -0.05567
 45 O     0.06185    0.04049   -0.10625
 46 O    -0.06185    0.04049   -0.10625
 47 O     0.00000   -0.00687    0.01885
 48 O    -0.00000    0.00338    0.76775
 49 Mo    0.00000   -0.00128   -3.08435
 50 Mo   -0.00000    0.00307    2.36455
 51 O     2.46619    0.00019   -0.42997
 52 O    -2.46619    0.00019   -0.42997
 53 O     0.00000   -0.00313    2.37027
 54 O    -0.00000    0.00601   -3.02372
 55 Mo   -0.00000    0.00243    0.38593
 56 Mo   -0.00000    0.00827   -0.59043
 57 O     2.61026    0.00288   -0.24370
 58 O    -2.61026    0.00288   -0.24370
 59 O     0.00000   -0.06182    2.31926
 60 O     0.00000   -0.01732    0.01370
 61 Mo    0.00000   -0.01957    0.00419
 62 Mo    0.00000   -0.03097   -0.00309
 63 O     0.00534   -0.01480    0.00058
 64 O    -0.00534   -0.01480    0.00058
 65 O    -0.00000    0.01204   -0.01931
 66 O    -0.00000    0.00214    0.01991
 67 Mo   -0.00000    0.01432    0.00593
 68 Mo    0.00000   -0.04996    0.08932
 69 O     0.00417    0.01115    0.01118
 70 O    -0.00417    0.01115    0.01118
 71 O     0.00000   -0.03539   -0.01243
 72 N     0.00000   -0.03183    0.07102
 73 N     0.00000   -0.16487    0.06053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.743369   24.719680    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.278304   25.695804    ( 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  12:10:55  -4.13   +inf  -629.763263    3      1      
iter:   2  12:13:19  -3.25  -2.89  -630.412360    3      1      
iter:   3  12:15:43  -3.57  -2.16  -629.727398    3      1      
iter:   4  12:18:05  -4.40  -3.83  -629.726462    2      1      
iter:   5  12:20:28  -4.80  -4.18  -629.726461    2      1      
iter:   6  12:22:51  -5.22  -4.22  -629.725974    2      1      
iter:   7  12:25:15  -5.44  -4.59  -629.726098    2      1      
iter:   8  12:27:37  -5.80  -4.51  -629.725823    2      1      
iter:   9  12:29:57  -6.00  -4.63  -629.726067    2      1      
iter:  10  12:32:09  -6.35  -4.63  -629.725996    2      1      
iter:  11  12:34:20  -6.64  -4.84  -629.725840    2      1      
iter:  12  12:36:31  -6.91  -4.70  -629.725928    2      1      
iter:  13  12:38:39  -7.18  -5.07  -629.725838    2      1      
iter:  14  12:40:48  -7.31  -4.86  -629.725951    2      1      
iter:  15  12:42:56  -7.61  -5.14  -629.725895    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243467, -43.703352, 0.041757) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.312549
Potential:     -419.337059
External:        +0.000000
XC:            -434.504894
Entropy (-ST):   -1.303150
Local:          +12.455084
--------------------------
Free energy:   -630.377470
Extrapolated:  -629.725895

Fermi level: -4.81963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73922    0.06870
  0   316     -4.69161    0.04834
  0   317     -4.61322    0.02503
  0   318     -4.57246    0.01730

  1   315     -4.92260    0.32749
  1   316     -4.91412    0.32003
  1   317     -4.86556    0.27238
  1   318     -4.83219    0.23615



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77059
  1 Mo    0.00000   -0.00756   -3.09242
  2 Mo    0.00000    0.00005    2.37047
  3 O     2.47719    0.00107   -0.42861
  4 O    -2.47719    0.00107   -0.42861
  5 O    -0.00000    0.00341    2.37660
  6 O     0.00000   -0.00052   -3.05721
  7 Mo    0.00000   -0.19253    0.14728
  8 Mo   -0.00000    0.00055   -0.72717
  9 O     2.62578    0.02508   -0.21512
 10 O    -2.62578    0.02508   -0.21512
 11 O    -0.00000    0.00661    2.33915
 12 O    -0.00000    0.01534    0.01668
 13 Mo    0.00000   -0.02029   -0.01519
 14 Mo   -0.00000    0.02511   -0.00096
 15 O     0.00960    0.00187    0.02000
 16 O    -0.00960    0.00187    0.02000
 17 O     0.00000   -0.01861    0.02458
 18 O    -0.00000    0.00474    0.02265
 19 Mo   -0.00000    0.00858    0.03305
 20 Mo   -0.00000    0.17797   -0.08026
 21 O    -0.09362    0.04777    0.10780
 22 O     0.09362    0.04777    0.10780
 23 O     0.00000   -0.04163   -0.00515
 24 O     0.00000   -0.00276    0.76843
 25 Mo   -0.00000    0.00193   -3.09286
 26 Mo    0.00000   -0.00339    2.36247
 27 O     2.47615   -0.00089   -0.42882
 28 O    -2.47615   -0.00089   -0.42882
 29 O    -0.00000    0.00984    2.37143
 30 O     0.00000   -0.00747   -3.02274
 31 Mo   -0.00000    0.20790    0.14684
 32 Mo    0.00000   -0.01313   -0.58616
 33 O     2.62547   -0.02024   -0.21556
 34 O    -2.62547   -0.02024   -0.21556
 35 O    -0.00000    0.06620    2.30548
 36 O     0.00000   -0.00674    0.03081
 37 Mo    0.00000    0.00115    0.01766
 38 Mo    0.00000   -0.00823    0.00540
 39 O    -0.00348   -0.00326    0.01161
 40 O     0.00348   -0.00326    0.01161
 41 O    -0.00000    0.04053   -0.01622
 42 O     0.00000    0.00092   -0.00335
 43 Mo    0.00000   -0.02400   -0.02876
 44 Mo    0.00000   -0.02156   -0.05493
 45 O     0.05924    0.03852   -0.10173
 46 O    -0.05924    0.03852   -0.10173
 47 O     0.00000   -0.00786    0.01967
 48 O    -0.00000    0.00337    0.76800
 49 Mo    0.00000   -0.00127   -3.08448
 50 Mo   -0.00000    0.00308    2.36356
 51 O     2.46532    0.00019   -0.43023
 52 O    -2.46532    0.00019   -0.43023
 53 O     0.00000   -0.00312    2.37021
 54 O    -0.00000    0.00597   -3.02471
 55 Mo   -0.00000    0.00242    0.38554
 56 Mo   -0.00000    0.00833   -0.59089
 57 O     2.61027    0.00289   -0.24372
 58 O    -2.61027    0.00289   -0.24372
 59 O     0.00000   -0.06181    2.31929
 60 O     0.00000   -0.01708    0.01408
 61 Mo    0.00000   -0.01967    0.00428
 62 Mo    0.00000   -0.03118   -0.00348
 63 O     0.00526   -0.01483    0.00068
 64 O    -0.00526   -0.01483    0.00068
 65 O    -0.00000    0.01212   -0.02034
 66 O    -0.00000    0.00211    0.01996
 67 Mo   -0.00000    0.01467    0.00475
 68 Mo    0.00000   -0.05028    0.08958
 69 O     0.00430    0.01090    0.01156
 70 O    -0.00430    0.01090    0.01156
 71 O     0.00000   -0.03472   -0.01165
 72 N     0.00000   -0.08300    0.00095
 73 N     0.00000   -0.16687    0.11694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.744137   24.717819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.280045   25.693524    ( 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  12:59:25  -4.59   +inf  -629.730678    2      1      
iter:   2  13:01:39  -4.28  -3.42  -629.770972    3      1      
iter:   3  13:03:54  -4.49  -2.70  -629.725578    3      1      
iter:   4  13:06:18  -5.28  -4.24  -629.725407    2      1      
iter:   5  13:08:41  -5.67  -4.58  -629.725400    2      1      
iter:   6  13:11:04  -6.02  -4.61  -629.725159    2      1      
iter:   7  13:13:27  -6.31  -4.74  -629.725288    2      1      
iter:   8  13:15:51  -6.74  -5.10  -629.725217    2      1      
iter:   9  13:18:14  -6.97  -4.90  -629.725295    2      1      
iter:  10  13:20:36  -7.18  -5.28  -629.725328    2      1      
iter:  11  13:22:56  -7.64  -5.07  -629.725253    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243494, -43.702702, 0.040916) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.332988
Potential:     -419.349829
External:        +0.000000
XC:            -434.508547
Entropy (-ST):   -1.303191
Local:          +12.451730
--------------------------
Free energy:   -630.376849
Extrapolated:  -629.725253

Fermi level: -4.82055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74022    0.06874
  0   316     -4.69253    0.04834
  0   317     -4.61413    0.02503
  0   318     -4.57358    0.01734

  1   315     -4.92359    0.32756
  1   316     -4.91505    0.32006
  1   317     -4.86644    0.27234
  1   318     -4.83307    0.23612



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77084
  1 Mo    0.00000   -0.00757   -3.09324
  2 Mo    0.00000    0.00005    2.37006
  3 O     2.47713    0.00106   -0.42901
  4 O    -2.47713    0.00106   -0.42901
  5 O    -0.00000    0.00341    2.37597
  6 O     0.00000   -0.00052   -3.05786
  7 Mo    0.00000   -0.19253    0.14683
  8 Mo   -0.00000    0.00056   -0.72768
  9 O     2.62602    0.02507   -0.21551
 10 O    -2.62602    0.02507   -0.21551
 11 O    -0.00000    0.00661    2.33929
 12 O    -0.00000    0.01535    0.01654
 13 Mo    0.00000   -0.02002   -0.01496
 14 Mo   -0.00000    0.02512   -0.00077
 15 O     0.00972    0.00178    0.02004
 16 O    -0.00972    0.00178    0.02004
 17 O     0.00000   -0.01848    0.02070
 18 O    -0.00000    0.00474    0.02302
 19 Mo   -0.00000    0.00840    0.03321
 20 Mo   -0.00000    0.17621   -0.08345
 21 O    -0.09319    0.04712    0.10724
 22 O     0.09319    0.04712    0.10724
 23 O     0.00000   -0.04192   -0.00541
 24 O     0.00000   -0.00276    0.76868
 25 Mo   -0.00000    0.00194   -3.09368
 26 Mo    0.00000   -0.00338    2.36205
 27 O     2.47609   -0.00089   -0.42922
 28 O    -2.47609   -0.00089   -0.42922
 29 O    -0.00000    0.00985    2.37084
 30 O     0.00000   -0.00746   -3.02335
 31 Mo   -0.00000    0.20790    0.14639
 32 Mo    0.00000   -0.01308   -0.58662
 33 O     2.62571   -0.02022   -0.21594
 34 O    -2.62571   -0.02022   -0.21594
 35 O    -0.00000    0.06622    2.30567
 36 O     0.00000   -0.00653    0.03073
 37 Mo    0.00000    0.00064    0.01823
 38 Mo    0.00000   -0.00821    0.00544
 39 O    -0.00336   -0.00317    0.01162
 40 O     0.00336   -0.00317    0.01162
 41 O    -0.00000    0.04084   -0.01537
 42 O     0.00000    0.00095   -0.00305
 43 Mo    0.00000   -0.02361   -0.02919
 44 Mo    0.00000   -0.02124   -0.05714
 45 O     0.06097    0.03972   -0.10492
 46 O    -0.06097    0.03972   -0.10492
 47 O     0.00000   -0.00701    0.01885
 48 O    -0.00000    0.00337    0.76824
 49 Mo    0.00000   -0.00127   -3.08530
 50 Mo   -0.00000    0.00307    2.36314
 51 O     2.46525    0.00019   -0.43063
 52 O    -2.46525    0.00019   -0.43063
 53 O     0.00000   -0.00313    2.36959
 54 O    -0.00000    0.00596   -3.02531
 55 Mo   -0.00000    0.00242    0.38508
 56 Mo   -0.00000    0.00827   -0.59133
 57 O     2.61052    0.00288   -0.24408
 58 O    -2.61052    0.00288   -0.24408
 59 O     0.00000   -0.06183    2.31948
 60 O     0.00000   -0.01724    0.01397
 61 Mo    0.00000   -0.01964    0.00428
 62 Mo    0.00000   -0.03121   -0.00348
 63 O     0.00551   -0.01482    0.00080
 64 O    -0.00551   -0.01482    0.00080
 65 O    -0.00000    0.01205   -0.01964
 66 O    -0.00000    0.00213    0.02022
 67 Mo   -0.00000    0.01435    0.00521
 68 Mo    0.00000   -0.04992    0.08987
 69 O     0.00432    0.01109    0.01122
 70 O    -0.00432    0.01109    0.01122
 71 O     0.00000   -0.03539   -0.01241
 72 N     0.00000   -0.07829    0.01411
 73 N     0.00000   -0.15969    0.12582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.744545   24.717023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.281735   25.692037    ( 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  13:47:38  -4.75   +inf  -629.735920    3      1      
iter:   2  13:50:02  -3.86  -3.18  -629.877030    3      1      
iter:   3  13:52:26  -4.10  -2.47  -629.726135    3      1      
iter:   4  13:54:49  -4.64  -3.58  -629.724877    3      1      
iter:   5  13:57:12  -5.20  -4.60  -629.724830    2      1      
iter:   6  13:59:35  -5.61  -4.85  -629.724771    2      1      
iter:   7  14:01:58  -5.92  -5.06  -629.724822    2      1      
iter:   8  14:04:22  -6.41  -5.04  -629.724558    2      1      
iter:   9  14:06:46  -6.52  -4.53  -629.724801    2      1      
iter:  10  14:09:08  -6.80  -5.24  -629.724812    2      1      
iter:  11  14:11:31  -7.14  -5.22  -629.724765    2      1      
iter:  12  14:13:54  -7.40  -5.33  -629.724772    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243486, -43.702250, 0.040644) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.339908
Potential:     -419.355081
External:        +0.000000
XC:            -434.510605
Entropy (-ST):   -1.303173
Local:          +12.452594
--------------------------
Free energy:   -630.376358
Extrapolated:  -629.724772

Fermi level: -4.82077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74038    0.06871
  0   316     -4.69269    0.04832
  0   317     -4.61433    0.02502
  0   318     -4.57355    0.01729

  1   315     -4.92367    0.32743
  1   316     -4.91534    0.32011
  1   317     -4.86671    0.27239
  1   318     -4.83327    0.23609



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77083
  1 Mo    0.00000   -0.00757   -3.09253
  2 Mo    0.00000    0.00005    2.37077
  3 O     2.47719    0.00106   -0.42863
  4 O    -2.47719    0.00106   -0.42863
  5 O    -0.00000    0.00341    2.37645
  6 O     0.00000   -0.00052   -3.05699
  7 Mo    0.00000   -0.19254    0.14703
  8 Mo   -0.00000    0.00055   -0.72760
  9 O     2.62566    0.02508   -0.21544
 10 O    -2.62566    0.02508   -0.21544
 11 O    -0.00000    0.00661    2.33891
 12 O    -0.00000    0.01534    0.01630
 13 Mo    0.00000   -0.01982   -0.01549
 14 Mo   -0.00000    0.02513   -0.00160
 15 O     0.00970    0.00180    0.01955
 16 O    -0.00970    0.00180    0.01955
 17 O     0.00000   -0.01825    0.01882
 18 O    -0.00000    0.00477    0.02280
 19 Mo   -0.00000    0.00839    0.03337
 20 Mo   -0.00000    0.17556   -0.08323
 21 O    -0.09285    0.04697    0.10631
 22 O     0.09285    0.04697    0.10631
 23 O     0.00000   -0.04194   -0.00531
 24 O     0.00000   -0.00277    0.76868
 25 Mo   -0.00000    0.00195   -3.09296
 26 Mo    0.00000   -0.00339    2.36277
 27 O     2.47614   -0.00089   -0.42884
 28 O    -2.47614   -0.00089   -0.42884
 29 O    -0.00000    0.00984    2.37132
 30 O     0.00000   -0.00744   -3.02248
 31 Mo   -0.00000    0.20791    0.14659
 32 Mo    0.00000   -0.01307   -0.58654
 33 O     2.62535   -0.02022   -0.21588
 34 O    -2.62535   -0.02022   -0.21588
 35 O    -0.00000    0.06625    2.30520
 36 O     0.00000   -0.00650    0.03054
 37 Mo    0.00000    0.00043    0.01764
 38 Mo    0.00000   -0.00820    0.00449
 39 O    -0.00337   -0.00319    0.01113
 40 O     0.00337   -0.00319    0.01113
 41 O    -0.00000    0.04108   -0.01628
 42 O     0.00000    0.00102   -0.00332
 43 Mo    0.00000   -0.02368   -0.02908
 44 Mo    0.00000   -0.02160   -0.05681
 45 O     0.06124    0.04002   -0.10576
 46 O    -0.06124    0.04002   -0.10576
 47 O     0.00000   -0.00751    0.01917
 48 O    -0.00000    0.00338    0.76824
 49 Mo    0.00000   -0.00127   -3.08458
 50 Mo   -0.00000    0.00308    2.36385
 51 O     2.46531    0.00019   -0.43025
 52 O    -2.46531    0.00019   -0.43025
 53 O     0.00000   -0.00312    2.37009
 54 O    -0.00000    0.00593   -3.02444
 55 Mo   -0.00000    0.00242    0.38530
 56 Mo   -0.00000    0.00825   -0.59122
 57 O     2.61018    0.00289   -0.24402
 58 O    -2.61018    0.00289   -0.24402
 59 O     0.00000   -0.06186    2.31902
 60 O     0.00000   -0.01722    0.01375
 61 Mo    0.00000   -0.01965    0.00347
 62 Mo    0.00000   -0.03125   -0.00440
 63 O     0.00552   -0.01481    0.00036
 64 O    -0.00552   -0.01481    0.00036
 65 O    -0.00000    0.01198   -0.02042
 66 O    -0.00000    0.00204    0.01992
 67 Mo   -0.00000    0.01440    0.00537
 68 Mo    0.00000   -0.05010    0.08977
 69 O     0.00463    0.01116    0.01069
 70 O    -0.00463    0.01116    0.01069
 71 O     0.00000   -0.03493   -0.01202
 72 N     0.00000   -0.07812    0.01897
 73 N     0.00000   -0.16297    0.12882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.748624   24.709865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.298620   25.677943    ( 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  14:31:40  -2.97   +inf  -629.719940    3      1      
iter:   2  14:33:53  -3.66  -3.39  -629.774807    3      1      
iter:   3  14:36:05  -4.05  -2.77  -629.718736    3      1      
iter:   4  14:38:17  -4.44  -3.46  -629.719532    3      1      
iter:   5  14:40:30  -4.67  -4.02  -629.719777    3      1      
iter:   6  14:42:42  -4.66  -4.05  -629.719174    2      1      
iter:   7  14:44:55  -5.10  -4.35  -629.719488    2      1      
iter:   8  14:47:07  -5.35  -4.23  -629.718931    3      1      
iter:   9  14:49:19  -5.75  -4.47  -629.719060    2      1      
iter:  10  14:51:31  -6.24  -4.62  -629.719363    2      1      
iter:  11  14:53:44  -6.43  -4.33  -629.718970    2      1      
iter:  12  14:55:56  -6.73  -4.53  -629.719249    2      1      
iter:  13  14:58:10  -6.88  -4.69  -629.719208    2      1      
iter:  14  15:00:29  -7.29  -4.75  -629.719261    2      1      
iter:  15  15:02:53  -7.37  -4.73  -629.719140    2      1      
iter:  16  15:05:18  -7.39  -5.20  -629.719099    2      1      
iter:  17  15:07:38  -8.14  -5.19  -629.719176    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243496, -43.698449, 0.037164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.413061
Potential:     -419.403942
External:        +0.000000
XC:            -434.528702
Entropy (-ST):   -1.303245
Local:          +12.452029
--------------------------
Free energy:   -630.370798
Extrapolated:  -629.719176

Fermi level: -4.82433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74400    0.06874
  0   316     -4.69606    0.04824
  0   317     -4.61780    0.02500
  0   318     -4.57702    0.01728

  1   315     -4.92709    0.32731
  1   316     -4.91903    0.32023
  1   317     -4.87028    0.27240
  1   318     -4.83671    0.23597



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77119
  1 Mo    0.00000   -0.00762   -3.09278
  2 Mo    0.00000    0.00005    2.37055
  3 O     2.47678    0.00106   -0.42856
  4 O    -2.47678    0.00106   -0.42856
  5 O    -0.00000    0.00341    2.37576
  6 O     0.00000   -0.00052   -3.05723
  7 Mo    0.00000   -0.19253    0.14683
  8 Mo   -0.00000    0.00055   -0.72747
  9 O     2.62551    0.02507   -0.21541
 10 O    -2.62551    0.02507   -0.21541
 11 O    -0.00000    0.00660    2.33901
 12 O    -0.00000    0.01529    0.01615
 13 Mo    0.00000   -0.01771   -0.01377
 14 Mo   -0.00000    0.02505   -0.00142
 15 O     0.00964    0.00163    0.01921
 16 O    -0.00964    0.00163    0.01921
 17 O     0.00000   -0.01584    0.00514
 18 O    -0.00000    0.00468    0.02289
 19 Mo   -0.00000    0.00843    0.03360
 20 Mo   -0.00000    0.16884   -0.08159
 21 O    -0.09107    0.04499    0.10331
 22 O     0.09107    0.04499    0.10331
 23 O     0.00000   -0.04103   -0.00738
 24 O     0.00000   -0.00279    0.76903
 25 Mo   -0.00000    0.00200   -3.09321
 26 Mo    0.00000   -0.00340    2.36255
 27 O     2.47573   -0.00089   -0.42877
 28 O    -2.47573   -0.00089   -0.42877
 29 O    -0.00000    0.00983    2.37076
 30 O     0.00000   -0.00746   -3.02278
 31 Mo   -0.00000    0.20792    0.14636
 32 Mo    0.00000   -0.01301   -0.58644
 33 O     2.62517   -0.02020   -0.21586
 34 O    -2.62517   -0.02020   -0.21586
 35 O    -0.00000    0.06622    2.30535
 36 O     0.00000   -0.00593    0.03010
 37 Mo    0.00000   -0.00181    0.01927
 38 Mo    0.00000   -0.00830    0.00451
 39 O    -0.00330   -0.00300    0.01073
 40 O     0.00330   -0.00300    0.01073
 41 O    -0.00000    0.04315   -0.01687
 42 O     0.00000    0.00116   -0.00361
 43 Mo    0.00000   -0.02310   -0.02758
 44 Mo    0.00000   -0.02574   -0.05368
 45 O     0.06233    0.04375   -0.10979
 46 O    -0.06233    0.04375   -0.10979
 47 O     0.00000   -0.00741    0.01761
 48 O    -0.00000    0.00340    0.76858
 49 Mo    0.00000   -0.00127   -3.08482
 50 Mo   -0.00000    0.00309    2.36363
 51 O     2.46490    0.00020   -0.43019
 52 O    -2.46490    0.00020   -0.43019
 53 O     0.00000   -0.00309    2.36953
 54 O    -0.00000    0.00594   -3.02474
 55 Mo   -0.00000    0.00244    0.38499
 56 Mo   -0.00000    0.00814   -0.59106
 57 O     2.61010    0.00290   -0.24402
 58 O    -2.61010    0.00290   -0.24402
 59 O     0.00000   -0.06184    2.31923
 60 O     0.00000   -0.01729    0.01318
 61 Mo    0.00000   -0.01994    0.00334
 62 Mo    0.00000   -0.03113   -0.00431
 63 O     0.00557   -0.01475    0.00031
 64 O    -0.00557   -0.01475    0.00031
 65 O    -0.00000    0.01137   -0.01949
 66 O    -0.00000    0.00210    0.01960
 67 Mo   -0.00000    0.01379    0.00754
 68 Mo    0.00000   -0.05112    0.09015
 69 O     0.00480    0.01137    0.00993
 70 O    -0.00480    0.01137    0.00993
 71 O     0.00000   -0.03582   -0.01418
 72 N     0.00000   -0.04427    0.04585
 73 N     0.00000   -0.09574    0.12808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.745509   24.715010    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.288818   25.686953    ( 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  15:42:16  -3.39   +inf  -629.723443    2      1      
iter:   2  15:44:39  -3.72  -3.20  -629.900985    3      1      
iter:   3  15:47:03  -4.07  -2.51  -629.723099    3      1      
iter:   4  15:49:27  -4.69  -3.99  -629.722800    3      1      
iter:   5  15:51:50  -4.93  -4.10  -629.722248    3      1      
iter:   6  15:54:13  -5.05  -4.10  -629.722584    2      1      
iter:   7  15:56:36  -5.28  -4.47  -629.722410    2      1      
iter:   8  15:58:59  -5.76  -4.49  -629.722666    2      1      
iter:   9  16:01:22  -6.17  -4.75  -629.722654    2      1      
iter:  10  16:03:36  -6.51  -4.77  -629.722532    2      1      
iter:  11  16:05:48  -6.88  -4.59  -629.722761    2      1      
iter:  12  16:08:00  -7.15  -4.59  -629.722518    2      1      
iter:  13  16:10:11  -7.21  -4.86  -629.722571    2      1      
iter:  14  16:12:23  -7.42  -5.08  -629.722511    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243482, -43.700703, 0.039074) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.315326
Potential:     -419.332298
External:        +0.000000
XC:            -434.508429
Entropy (-ST):   -1.303400
Local:          +12.454590
--------------------------
Free energy:   -630.374212
Extrapolated:  -629.722511

Fermi level: -4.82222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74174    0.06867
  0   316     -4.69440    0.04841
  0   317     -4.61581    0.02503
  0   318     -4.57512    0.01731

  1   315     -4.92527    0.32757
  1   316     -4.91658    0.31993
  1   317     -4.86808    0.27230
  1   318     -4.83489    0.23629



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77048
  1 Mo    0.00000   -0.00761   -3.09280
  2 Mo    0.00000    0.00005    2.37125
  3 O     2.47766    0.00107   -0.42859
  4 O    -2.47766    0.00107   -0.42859
  5 O    -0.00000    0.00342    2.37645
  6 O     0.00000   -0.00053   -3.05673
  7 Mo    0.00000   -0.19251    0.14728
  8 Mo   -0.00000    0.00054   -0.72708
  9 O     2.62586    0.02506   -0.21540
 10 O    -2.62586    0.02506   -0.21540
 11 O    -0.00000    0.00660    2.33950
 12 O    -0.00000    0.01527    0.01662
 13 Mo    0.00000   -0.01886   -0.01395
 14 Mo   -0.00000    0.02517   -0.00103
 15 O     0.00952    0.00173    0.01940
 16 O    -0.00952    0.00173    0.01940
 17 O     0.00000   -0.01662    0.01712
 18 O    -0.00000    0.00504    0.02273
 19 Mo   -0.00000    0.00893    0.03512
 20 Mo   -0.00000    0.16825   -0.08205
 21 O    -0.09355    0.04621    0.10645
 22 O     0.09355    0.04621    0.10645
 23 O     0.00000   -0.04245   -0.00582
 24 O     0.00000   -0.00277    0.76832
 25 Mo   -0.00000    0.00197   -3.09323
 26 Mo    0.00000   -0.00339    2.36323
 27 O     2.47661   -0.00089   -0.42880
 28 O    -2.47661   -0.00089   -0.42880
 29 O    -0.00000    0.00984    2.37134
 30 O     0.00000   -0.00750   -3.02224
 31 Mo   -0.00000    0.20790    0.14682
 32 Mo    0.00000   -0.01306   -0.58609
 33 O     2.62552   -0.02020   -0.21584
 34 O    -2.62552   -0.02020   -0.21584
 35 O    -0.00000    0.06620    2.30587
 36 O     0.00000   -0.00623    0.03048
 37 Mo    0.00000   -0.00043    0.01890
 38 Mo    0.00000   -0.00831    0.00550
 39 O    -0.00350   -0.00309    0.01109
 40 O     0.00350   -0.00309    0.01109
 41 O    -0.00000    0.04152   -0.01424
 42 O     0.00000    0.00094   -0.00344
 43 Mo    0.00000   -0.02386   -0.02842
 44 Mo    0.00000   -0.02180   -0.05883
 45 O     0.06219    0.04118   -0.10776
 46 O    -0.06219    0.04118   -0.10776
 47 O     0.00000   -0.00657    0.01888
 48 O    -0.00000    0.00339    0.76787
 49 Mo    0.00000   -0.00125   -3.08487
 50 Mo   -0.00000    0.00308    2.36431
 51 O     2.46579    0.00019   -0.43021
 52 O    -2.46579    0.00019   -0.43021
 53 O     0.00000   -0.00313    2.37011
 54 O    -0.00000    0.00599   -3.02421
 55 Mo   -0.00000    0.00242    0.38549
 56 Mo   -0.00000    0.00824   -0.59082
 57 O     2.61041    0.00289   -0.24399
 58 O    -2.61041    0.00289   -0.24399
 59 O     0.00000   -0.06181    2.31971
 60 O     0.00000   -0.01723    0.01371
 61 Mo    0.00000   -0.01977    0.00397
 62 Mo    0.00000   -0.03120   -0.00358
 63 O     0.00516   -0.01482    0.00016
 64 O    -0.00516   -0.01482    0.00016
 65 O    -0.00000    0.01161   -0.01929
 66 O    -0.00000    0.00196    0.01979
 67 Mo   -0.00000    0.01413    0.00738
 68 Mo    0.00000   -0.04931    0.08924
 69 O     0.00421    0.01161    0.01066
 70 O    -0.00421    0.01161    0.01066
 71 O     0.00000   -0.03538   -0.01245
 72 N     0.00000   -0.06689    0.05776
 73 N     0.00000   -0.21587    0.16227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.744085   24.718366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.283582   25.692180    ( 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  16:46:52  -3.83   +inf  -629.754062    3      1      
iter:   2  16:49:05  -3.34  -2.95  -630.265480    3      1      
iter:   3  16:51:17  -3.64  -2.21  -629.725667    3      1      
iter:   4  16:53:30  -4.29  -3.68  -629.725463    3      1      
iter:   5  16:55:43  -4.84  -4.01  -629.724968    2      1      
iter:   6  16:57:56  -5.15  -4.30  -629.724503    2      1      
iter:   7  17:00:09  -5.40  -4.55  -629.724586    2      1      
iter:   8  17:02:23  -5.77  -4.68  -629.724154    2      1      
iter:   9  17:04:40  -5.99  -4.29  -629.724564    2      1      
iter:  10  17:07:04  -6.39  -4.86  -629.724561    2      1      
iter:  11  17:09:26  -6.57  -4.90  -629.724625    2      1      
iter:  12  17:11:49  -6.97  -4.74  -629.724543    2      1      
iter:  13  17:14:12  -7.21  -5.09  -629.724551    2      1      
iter:  14  17:16:31  -7.44  -5.20  -629.724480    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243479, -43.702664, 0.041015) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.297774
Potential:     -419.321548
External:        +0.000000
XC:            -434.503017
Entropy (-ST):   -1.303279
Local:          +12.453951
--------------------------
Free energy:   -630.376119
Extrapolated:  -629.724480

Fermi level: -4.82029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73978    0.06865
  0   316     -4.69244    0.04840
  0   317     -4.61390    0.02503
  0   318     -4.57308    0.01730

  1   315     -4.92330    0.32753
  1   316     -4.91468    0.31995
  1   317     -4.86618    0.27233
  1   318     -4.83294    0.23626



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77030
  1 Mo    0.00000   -0.00756   -3.09245
  2 Mo    0.00000    0.00005    2.37041
  3 O     2.47753    0.00107   -0.42869
  4 O    -2.47753    0.00107   -0.42869
  5 O    -0.00000    0.00342    2.37660
  6 O     0.00000   -0.00052   -3.05667
  7 Mo    0.00000   -0.19258    0.14820
  8 Mo   -0.00000    0.00054   -0.72681
  9 O     2.62578    0.02507   -0.21490
 10 O    -2.62578    0.02507   -0.21490
 11 O    -0.00000    0.00661    2.33898
 12 O    -0.00000    0.01530    0.01663
 13 Mo    0.00000   -0.01987   -0.01429
 14 Mo   -0.00000    0.02514   -0.00058
 15 O     0.00942    0.00181    0.02019
 16 O    -0.00942    0.00181    0.02019
 17 O     0.00000   -0.01729    0.02160
 18 O    -0.00000    0.00488    0.02264
 19 Mo   -0.00000    0.00880    0.03314
 20 Mo   -0.00000    0.17300   -0.08128
 21 O    -0.09375    0.04743    0.10744
 22 O     0.09375    0.04743    0.10744
 23 O     0.00000   -0.04193   -0.00539
 24 O     0.00000   -0.00276    0.76813
 25 Mo   -0.00000    0.00194   -3.09288
 26 Mo    0.00000   -0.00339    2.36240
 27 O     2.47648   -0.00090   -0.42890
 28 O    -2.47648   -0.00090   -0.42890
 29 O    -0.00000    0.00984    2.37145
 30 O     0.00000   -0.00752   -3.02217
 31 Mo   -0.00000    0.20794    0.14775
 32 Mo    0.00000   -0.01313   -0.58575
 33 O     2.62546   -0.02023   -0.21535
 34 O    -2.62546   -0.02023   -0.21535
 35 O    -0.00000    0.06617    2.30544
 36 O     0.00000   -0.00656    0.03054
 37 Mo    0.00000    0.00083    0.01822
 38 Mo    0.00000   -0.00831    0.00577
 39 O    -0.00360   -0.00318    0.01186
 40 O     0.00360   -0.00318    0.01186
 41 O    -0.00000    0.04092   -0.01551
 42 O     0.00000    0.00078   -0.00334
 43 Mo    0.00000   -0.02403   -0.02930
 44 Mo    0.00000   -0.02199   -0.05619
 45 O     0.06002    0.03919   -0.10366
 46 O    -0.06002    0.03919   -0.10366
 47 O     0.00000   -0.00753    0.01926
 48 O    -0.00000    0.00338    0.76768
 49 Mo    0.00000   -0.00126   -3.08452
 50 Mo   -0.00000    0.00308    2.36349
 51 O     2.46567    0.00019   -0.43030
 52 O    -2.46567    0.00019   -0.43030
 53 O     0.00000   -0.00312    2.37025
 54 O    -0.00000    0.00601   -3.02413
 55 Mo   -0.00000    0.00243    0.38648
 56 Mo   -0.00000    0.00833   -0.59052
 57 O     2.61029    0.00290   -0.24351
 58 O    -2.61029    0.00290   -0.24351
 59 O     0.00000   -0.06179    2.31928
 60 O     0.00000   -0.01703    0.01386
 61 Mo    0.00000   -0.01974    0.00475
 62 Mo    0.00000   -0.03114   -0.00317
 63 O     0.00512   -0.01482    0.00081
 64 O    -0.00512   -0.01482    0.00081
 65 O    -0.00000    0.01180   -0.02005
 66 O    -0.00000    0.00213    0.01991
 67 Mo   -0.00000    0.01461    0.00489
 68 Mo    0.00000   -0.05001    0.08883
 69 O     0.00425    0.01121    0.01125
 70 O    -0.00425    0.01121    0.01125
 71 O     0.00000   -0.03486   -0.01191
 72 N     0.00000   -0.05867    0.01148
 73 N     0.00000   -0.16857    0.10629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.745107   24.716625    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.287805   25.688726    ( 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  17:44:05  -4.13   +inf  -629.740027    2      1      
iter:   2  17:46:29  -3.64  -3.10  -629.968189    3      1      
iter:   3  17:48:54  -3.88  -2.37  -629.723946    3      1      
iter:   4  17:51:18  -4.67  -3.95  -629.723390    3      1      
iter:   5  17:53:41  -5.10  -4.31  -629.723402    2      1      
iter:   6  17:56:04  -5.47  -4.52  -629.723001    2      1      
iter:   7  17:58:26  -5.67  -4.51  -629.723255    2      1      
iter:   8  18:00:49  -6.04  -4.71  -629.723116    2      1      
iter:   9  18:03:12  -6.34  -4.87  -629.723209    2      1      
iter:  10  18:05:35  -6.63  -5.09  -629.723227    2      1      
iter:  11  18:07:55  -7.02  -5.04  -629.723105    2      1      
iter:  12  18:10:07  -7.26  -4.80  -629.723175    2      1      
iter:  13  18:12:19  -7.55  -5.29  -629.723169    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243493, -43.701718, 0.040159) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.331446
Potential:     -419.346200
External:        +0.000000
XC:            -434.508916
Entropy (-ST):   -1.303209
Local:          +12.452106
--------------------------
Free energy:   -630.374773
Extrapolated:  -629.723169

Fermi level: -4.82125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74089    0.06872
  0   316     -4.69315    0.04831
  0   317     -4.61481    0.02502
  0   318     -4.57409    0.01730

  1   315     -4.92417    0.32744
  1   316     -4.91580    0.32009
  1   317     -4.86717    0.27237
  1   318     -4.83374    0.23608



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77089
  1 Mo    0.00000   -0.00760   -3.09262
  2 Mo    0.00000    0.00005    2.37039
  3 O     2.47710    0.00106   -0.42872
  4 O    -2.47710    0.00106   -0.42872
  5 O    -0.00000    0.00342    2.37607
  6 O     0.00000   -0.00052   -3.05770
  7 Mo    0.00000   -0.19250    0.14691
  8 Mo   -0.00000    0.00055   -0.72737
  9 O     2.62570    0.02506   -0.21536
 10 O    -2.62570    0.02506   -0.21536
 11 O    -0.00000    0.00662    2.33895
 12 O    -0.00000    0.01532    0.01640
 13 Mo    0.00000   -0.01948   -0.01494
 14 Mo   -0.00000    0.02508   -0.00124
 15 O     0.00962    0.00178    0.01976
 16 O    -0.00962    0.00178    0.01976
 17 O     0.00000   -0.01668    0.01822
 18 O    -0.00000    0.00468    0.02293
 19 Mo   -0.00000    0.00868    0.03352
 20 Mo   -0.00000    0.16941   -0.08427
 21 O    -0.09294    0.04683    0.10620
 22 O     0.09294    0.04683    0.10620
 23 O     0.00000   -0.04180   -0.00594
 24 O     0.00000   -0.00277    0.76873
 25 Mo   -0.00000    0.00196   -3.09306
 26 Mo    0.00000   -0.00339    2.36237
 27 O     2.47606   -0.00089   -0.42893
 28 O    -2.47606   -0.00089   -0.42893
 29 O    -0.00000    0.00983    2.37094
 30 O     0.00000   -0.00743   -3.02322
 31 Mo   -0.00000    0.20788    0.14646
 32 Mo    0.00000   -0.01305   -0.58631
 33 O     2.62538   -0.02021   -0.21581
 34 O    -2.62538   -0.02021   -0.21581
 35 O    -0.00000    0.06620    2.30530
 36 O     0.00000   -0.00640    0.03034
 37 Mo    0.00000    0.00036    0.01750
 38 Mo    0.00000   -0.00820    0.00483
 39 O    -0.00339   -0.00317    0.01135
 40 O     0.00339   -0.00317    0.01135
 41 O    -0.00000    0.04141   -0.01587
 42 O     0.00000    0.00093   -0.00326
 43 Mo    0.00000   -0.02356   -0.02876
 44 Mo    0.00000   -0.02209   -0.05666
 45 O     0.06061    0.04031   -0.10560
 46 O    -0.06061    0.04031   -0.10560
 47 O     0.00000   -0.00743    0.01883
 48 O    -0.00000    0.00338    0.76829
 49 Mo    0.00000   -0.00126   -3.08467
 50 Mo   -0.00000    0.00308    2.36346
 51 O     2.46523    0.00019   -0.43034
 52 O    -2.46523    0.00019   -0.43034
 53 O     0.00000   -0.00312    2.36976
 54 O    -0.00000    0.00592   -3.02518
 55 Mo   -0.00000    0.00243    0.38518
 56 Mo   -0.00000    0.00823   -0.59107
 57 O     2.61020    0.00290   -0.24398
 58 O    -2.61020    0.00290   -0.24398
 59 O     0.00000   -0.06181    2.31912
 60 O     0.00000   -0.01708    0.01364
 61 Mo    0.00000   -0.01976    0.00367
 62 Mo    0.00000   -0.03122   -0.00398
 63 O     0.00534   -0.01480    0.00057
 64 O    -0.00534   -0.01480    0.00057
 65 O    -0.00000    0.01166   -0.02000
 66 O    -0.00000    0.00219    0.01991
 67 Mo   -0.00000    0.01405    0.00589
 68 Mo    0.00000   -0.05030    0.09000
 69 O     0.00442    0.01127    0.01080
 70 O    -0.00442    0.01127    0.01080
 71 O     0.00000   -0.03511   -0.01262
 72 N     0.00000   -0.06363    0.03191
 73 N     0.00000   -0.19386    0.16356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.749892   24.710334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.308516   25.674206    ( 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  18:40:11  -2.88   +inf  -629.716732    2      1      
iter:   2  18:42:24  -3.64  -3.81  -629.723584    3      1      
iter:   3  18:44:37  -4.08  -3.32  -629.716768    3      1      
iter:   4  18:46:50  -4.41  -3.70  -629.718046    3      1      
iter:   5  18:49:03  -4.48  -3.78  -629.717280    2      1      
iter:   6  18:51:16  -4.55  -4.22  -629.717096    3      1      
iter:   7  18:53:30  -5.03  -4.48  -629.717258    2      1      
iter:   8  18:55:45  -5.39  -4.56  -629.716914    2      1      
iter:   9  18:58:08  -5.77  -4.33  -629.717517    2      1      
iter:  10  19:00:31  -6.27  -4.35  -629.717259    2      1      
iter:  11  19:02:53  -6.58  -4.69  -629.717163    2      1      
iter:  12  19:05:16  -6.76  -4.56  -629.717189    2      1      
iter:  13  19:07:39  -6.95  -4.86  -629.717178    2      1      
iter:  14  19:10:02  -7.28  -5.22  -629.717156    2      1      
iter:  15  19:12:25  -7.55  -5.19  -629.717354    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243490, -43.697249, 0.036834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.315313
Potential:     -419.324731
External:        +0.000000
XC:            -434.508265
Entropy (-ST):   -1.303068
Local:          +12.451863
--------------------------
Free energy:   -630.368888
Extrapolated:  -629.717354

Fermi level: -4.82513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74509    0.06887
  0   316     -4.69639    0.04807
  0   317     -4.61853    0.02499
  0   318     -4.57793    0.01730

  1   315     -4.92773    0.32717
  1   316     -4.92011    0.32048
  1   317     -4.87120    0.27253
  1   318     -4.83716    0.23557



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77168
  1 Mo    0.00000   -0.00767   -3.09375
  2 Mo    0.00000    0.00006    2.36919
  3 O     2.47574    0.00106   -0.42904
  4 O    -2.47574    0.00106   -0.42904
  5 O    -0.00000    0.00343    2.37501
  6 O     0.00000   -0.00051   -3.05841
  7 Mo    0.00000   -0.19253    0.14606
  8 Mo   -0.00000    0.00054   -0.72837
  9 O     2.62557    0.02507   -0.21580
 10 O    -2.62557    0.02507   -0.21580
 11 O    -0.00000    0.00660    2.33929
 12 O    -0.00000    0.01518    0.01617
 13 Mo    0.00000   -0.01763   -0.01331
 14 Mo   -0.00000    0.02499   -0.00177
 15 O     0.00988    0.00169    0.01929
 16 O    -0.00988    0.00169    0.01929
 17 O     0.00000   -0.01352    0.00689
 18 O    -0.00000    0.00485    0.02263
 19 Mo   -0.00000    0.00836    0.03500
 20 Mo   -0.00000    0.15868   -0.08431
 21 O    -0.09226    0.04535    0.10302
 22 O     0.09226    0.04535    0.10302
 23 O     0.00000   -0.04132   -0.00747
 24 O     0.00000   -0.00279    0.76951
 25 Mo   -0.00000    0.00204   -3.09415
 26 Mo    0.00000   -0.00341    2.36122
 27 O     2.47468   -0.00089   -0.42924
 28 O    -2.47468   -0.00089   -0.42924
 29 O    -0.00000    0.00980    2.37001
 30 O     0.00000   -0.00742   -3.02399
 31 Mo   -0.00000    0.20795    0.14557
 32 Mo    0.00000   -0.01297   -0.58724
 33 O     2.62517   -0.02018   -0.21625
 34 O    -2.62517   -0.02018   -0.21625
 35 O    -0.00000    0.06623    2.30553
 36 O     0.00000   -0.00580    0.03002
 37 Mo    0.00000   -0.00136    0.01873
 38 Mo    0.00000   -0.00811    0.00394
 39 O    -0.00303   -0.00309    0.01092
 40 O     0.00303   -0.00309    0.01092
 41 O    -0.00000    0.04355   -0.01632
 42 O     0.00000    0.00137   -0.00321
 43 Mo    0.00000   -0.02266   -0.02759
 44 Mo    0.00000   -0.02520   -0.05613
 45 O     0.06162    0.04359   -0.11082
 46 O    -0.06162    0.04359   -0.11082
 47 O     0.00000   -0.00725    0.01698
 48 O    -0.00000    0.00341    0.76905
 49 Mo    0.00000   -0.00125   -3.08575
 50 Mo   -0.00000    0.00310    2.36228
 51 O     2.46385    0.00019   -0.43067
 52 O    -2.46385    0.00019   -0.43067
 53 O     0.00000   -0.00309    2.36882
 54 O    -0.00000    0.00587   -3.02598
 55 Mo   -0.00000    0.00243    0.38423
 56 Mo   -0.00000    0.00811   -0.59195
 57 O     2.61015    0.00289   -0.24440
 58 O    -2.61015    0.00289   -0.24440
 59 O     0.00000   -0.06186    2.31945
 60 O     0.00000   -0.01699    0.01322
 61 Mo    0.00000   -0.02017    0.00338
 62 Mo    0.00000   -0.03132   -0.00492
 63 O     0.00588   -0.01473    0.00067
 64 O    -0.00588   -0.01473    0.00067
 65 O    -0.00000    0.01081   -0.01991
 66 O    -0.00000    0.00177    0.01981
 67 Mo   -0.00000    0.01376    0.00795
 68 Mo    0.00000   -0.05098    0.09094
 69 O     0.00516    0.01163    0.00921
 70 O    -0.00516    0.01163    0.00921
 71 O     0.00000   -0.03589   -0.01444
 72 N     0.00000   -0.01696    0.12630
 73 N     0.00000   -0.27103    0.08434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.747160   24.714510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.295518   25.683333    ( 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  19:56:55  -3.23   +inf  -629.801775    3      1      
iter:   2  19:59:18  -2.64  -2.59  -632.464838    2      1      
iter:   3  20:01:41  -3.04  -1.89  -629.741926    3      1      
iter:   4  20:04:04  -3.63  -2.95  -629.723178    3      1      
iter:   5  20:06:27  -4.12  -3.64  -629.721788    3      1      
iter:   6  20:08:50  -4.37  -3.85  -629.720879    3      1      
iter:   7  20:11:12  -4.73  -4.17  -629.721225    2      1      
iter:   8  20:13:35  -4.93  -4.11  -629.720152    2      1      
iter:   9  20:15:57  -5.37  -4.04  -629.721148    3      1      
iter:  10  20:18:13  -5.63  -4.17  -629.720857    2      1      
iter:  11  20:20:25  -5.92  -4.46  -629.720881    2      1      
iter:  12  20:22:37  -6.17  -4.45  -629.720713    2      1      
iter:  13  20:24:49  -6.37  -4.67  -629.720598    2      1      
iter:  14  20:27:01  -6.80  -4.69  -629.720954    2      1      
iter:  15  20:29:13  -6.87  -4.47  -629.720673    2      1      
iter:  16  20:31:25  -7.18  -4.93  -629.720846    2      1      
iter:  17  20:33:37  -7.31  -4.66  -629.720793    2      1      
iter:  18  20:35:48  -7.54  -4.85  -629.720816    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243477, -43.700199, 0.039755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.372416
Potential:     -419.375881
External:        +0.000000
XC:            -434.519101
Entropy (-ST):   -1.302998
Local:          +12.453249
--------------------------
Free energy:   -630.372315
Extrapolated:  -629.720816

Fermi level: -4.82227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74208    0.06881
  0   316     -4.69378    0.04816
  0   317     -4.61571    0.02500
  0   318     -4.57495    0.01728

  1   315     -4.92493    0.32722
  1   316     -4.91716    0.32040
  1   317     -4.86834    0.27253
  1   318     -4.83444    0.23573



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77123
  1 Mo    0.00000   -0.00761   -3.09420
  2 Mo    0.00000    0.00005    2.36949
  3 O     2.47590    0.00106   -0.42906
  4 O    -2.47590    0.00106   -0.42906
  5 O    -0.00000    0.00342    2.37538
  6 O     0.00000   -0.00052   -3.05768
  7 Mo    0.00000   -0.19256    0.14650
  8 Mo   -0.00000    0.00054   -0.72809
  9 O     2.62560    0.02508   -0.21562
 10 O    -2.62560    0.02508   -0.21562
 11 O    -0.00000    0.00661    2.33945
 12 O    -0.00000    0.01525    0.01634
 13 Mo    0.00000   -0.01882   -0.01493
 14 Mo   -0.00000    0.02509   -0.00192
 15 O     0.00991    0.00195    0.01938
 16 O    -0.00991    0.00195    0.01938
 17 O     0.00000   -0.01590    0.01508
 18 O    -0.00000    0.00488    0.02251
 19 Mo    0.00000    0.00781    0.03397
 20 Mo   -0.00000    0.16537   -0.08417
 21 O    -0.09323    0.04684    0.10564
 22 O     0.09323    0.04684    0.10564
 23 O     0.00000   -0.04234   -0.00466
 24 O     0.00000   -0.00279    0.76907
 25 Mo   -0.00000    0.00198   -3.09463
 26 Mo    0.00000   -0.00340    2.36151
 27 O     2.47485   -0.00089   -0.42927
 28 O    -2.47485   -0.00089   -0.42927
 29 O    -0.00000    0.00981    2.37028
 30 O     0.00000   -0.00742   -3.02320
 31 Mo   -0.00000    0.20795    0.14605
 32 Mo    0.00000   -0.01304   -0.58692
 33 O     2.62526   -0.02022   -0.21606
 34 O    -2.62526   -0.02022   -0.21606
 35 O    -0.00000    0.06621    2.30550
 36 O     0.00000   -0.00625    0.03043
 37 Mo    0.00000   -0.00034    0.01755
 38 Mo    0.00000   -0.00848    0.00371
 39 O    -0.00309   -0.00332    0.01106
 40 O     0.00309   -0.00332    0.01106
 41 O    -0.00000    0.04193   -0.01596
 42 O     0.00000    0.00111   -0.00262
 43 Mo    0.00000   -0.02282   -0.02945
 44 Mo    0.00000   -0.02219   -0.05646
 45 O     0.06181    0.04086   -0.10877
 46 O    -0.06181    0.04086   -0.10877
 47 O     0.00000   -0.00740    0.01835
 48 O    -0.00000    0.00340    0.76861
 49 Mo    0.00000   -0.00125   -3.08623
 50 Mo   -0.00000    0.00310    2.36260
 51 O     2.46402    0.00019   -0.43070
 52 O    -2.46402    0.00019   -0.43070
 53 O     0.00000   -0.00309    2.36906
 54 O    -0.00000    0.00590   -3.02516
 55 Mo   -0.00000    0.00244    0.38464
 56 Mo   -0.00000    0.00820   -0.59170
 57 O     2.61016    0.00290   -0.24421
 58 O    -2.61016    0.00290   -0.24421
 59 O     0.00000   -0.06182    2.31934
 60 O     0.00000   -0.01702    0.01362
 61 Mo    0.00000   -0.01988    0.00305
 62 Mo    0.00000   -0.03101   -0.00510
 63 O     0.00611   -0.01480    0.00057
 64 O    -0.00611   -0.01480    0.00057
 65 O    -0.00000    0.01145   -0.02058
 66 O    -0.00000    0.00191    0.02050
 67 Mo   -0.00000    0.01416    0.00525
 68 Mo    0.00000   -0.04988    0.09157
 69 O     0.00531    0.01177    0.00946
 70 O    -0.00531    0.01177    0.00946
 71 O     0.00000   -0.03476   -0.01297
 72 N     0.00000   -0.06616    0.02840
 73 N     0.00000   -0.15343    0.19274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.746943   24.715550    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.294497   25.684910    ( 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  21:04:13  -4.40   +inf  -629.756156    3      1      
iter:   2  21:06:37  -2.98  -2.75  -631.073949    3      1      
iter:   3  21:09:00  -3.28  -2.05  -629.726505    3      1      
iter:   4  21:11:23  -3.99  -3.28  -629.722052    3      1      
iter:   5  21:13:46  -4.46  -3.97  -629.721510    2      1      
iter:   6  21:16:09  -4.76  -4.18  -629.721206    2      1      
iter:   7  21:18:32  -5.09  -4.50  -629.721236    2      1      
iter:   8  21:20:55  -5.43  -4.75  -629.721162    2      1      
iter:   9  21:23:18  -5.80  -4.84  -629.721323    2      1      
iter:  10  21:25:40  -6.10  -4.75  -629.721270    2      1      
iter:  11  21:28:03  -6.39  -4.92  -629.721285    2      1      
iter:  12  21:30:26  -6.64  -4.80  -629.721220    2      1      
iter:  13  21:32:49  -6.88  -5.13  -629.721182    2      1      
iter:  14  21:35:10  -7.14  -5.30  -629.721226    2      1      
iter:  15  21:37:30  -7.33  -5.16  -629.721159    2      1      
iter:  16  21:39:49  -7.66  -5.39  -629.721202    1      1      

Converged after 16 iterations.

Dipole moment: (-59.243481, -43.700915, 0.039948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.341535
Potential:     -419.351667
External:        +0.000000
XC:            -434.512579
Entropy (-ST):   -1.303181
Local:          +12.453099
--------------------------
Free energy:   -630.372793
Extrapolated:  -629.721202

Fermi level: -4.82165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74133    0.06875
  0   316     -4.69345    0.04827
  0   317     -4.61518    0.02502
  0   318     -4.57446    0.01730

  1   315     -4.92450    0.32739
  1   316     -4.91627    0.32016
  1   317     -4.86760    0.27240
  1   318     -4.83406    0.23599



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77092
  1 Mo    0.00000   -0.00762   -3.09293
  2 Mo    0.00000    0.00005    2.37046
  3 O     2.47686    0.00106   -0.42872
  4 O    -2.47686    0.00106   -0.42872
  5 O    -0.00000    0.00342    2.37563
  6 O     0.00000   -0.00053   -3.05736
  7 Mo    0.00000   -0.19260    0.14680
  8 Mo   -0.00000    0.00054   -0.72792
  9 O     2.62577    0.02506   -0.21552
 10 O    -2.62577    0.02506   -0.21552
 11 O    -0.00000    0.00660    2.33933
 12 O    -0.00000    0.01527    0.01650
 13 Mo    0.00000   -0.01902   -0.01418
 14 Mo   -0.00000    0.02509   -0.00118
 15 O     0.00973    0.00185    0.01967
 16 O    -0.00973    0.00185    0.01967
 17 O     0.00000   -0.01591    0.01743
 18 O    -0.00000    0.00481    0.02278
 19 Mo   -0.00000    0.00856    0.03361
 20 Mo   -0.00000    0.16713   -0.08467
 21 O    -0.09336    0.04691    0.10590
 22 O     0.09336    0.04691    0.10590
 23 O     0.00000   -0.04187   -0.00597
 24 O     0.00000   -0.00278    0.76875
 25 Mo   -0.00000    0.00199   -3.09336
 26 Mo    0.00000   -0.00339    2.36247
 27 O     2.47581   -0.00088   -0.42893
 28 O    -2.47581   -0.00088   -0.42893
 29 O    -0.00000    0.00983    2.37056
 30 O     0.00000   -0.00745   -3.02287
 31 Mo   -0.00000    0.20799    0.14635
 32 Mo    0.00000   -0.01305   -0.58684
 33 O     2.62543   -0.02021   -0.21597
 34 O    -2.62543   -0.02021   -0.21597
 35 O    -0.00000    0.06621    2.30572
 36 O     0.00000   -0.00629    0.03042
 37 Mo    0.00000   -0.00002    0.01818
 38 Mo    0.00000   -0.00841    0.00487
 39 O    -0.00326   -0.00323    0.01131
 40 O     0.00326   -0.00323    0.01131
 41 O    -0.00000    0.04193   -0.01557
 42 O     0.00000    0.00114   -0.00310
 43 Mo    0.00000   -0.02347   -0.02901
 44 Mo    0.00000   -0.02288   -0.05657
 45 O     0.06073    0.04059   -0.10692
 46 O    -0.06073    0.04059   -0.10692
 47 O     0.00000   -0.00717    0.01868
 48 O    -0.00000    0.00339    0.76829
 49 Mo    0.00000   -0.00125   -3.08498
 50 Mo   -0.00000    0.00309    2.36356
 51 O     2.46498    0.00019   -0.43035
 52 O    -2.46498    0.00019   -0.43035
 53 O     0.00000   -0.00311    2.36936
 54 O    -0.00000    0.00594   -3.02483
 55 Mo   -0.00000    0.00243    0.38503
 56 Mo   -0.00000    0.00822   -0.59163
 57 O     2.61031    0.00290   -0.24413
 58 O    -2.61031    0.00290   -0.24413
 59 O     0.00000   -0.06182    2.31957
 60 O     0.00000   -0.01702    0.01365
 61 Mo    0.00000   -0.01990    0.00405
 62 Mo    0.00000   -0.03105   -0.00396
 63 O     0.00562   -0.01479    0.00068
 64 O    -0.00562   -0.01479    0.00068
 65 O    -0.00000    0.01145   -0.01983
 66 O    -0.00000    0.00189    0.02013
 67 Mo   -0.00000    0.01423    0.00628
 68 Mo    0.00000   -0.05029    0.08965
 69 O     0.00473    0.01147    0.01017
 70 O    -0.00473    0.01147    0.01017
 71 O     0.00000   -0.03539   -0.01279
 72 N     0.00000   -0.04997    0.02928
 73 N     0.00000   -0.15515    0.17799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.748013   24.716573    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.297895   25.684814    ( 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  21:46:43  -4.53   +inf  -629.719499    3      1      
iter:   2  21:49:01  -4.59  -3.60  -629.754560    2      1      
iter:   3  21:51:14  -4.83  -2.92  -629.720649    3      1      
iter:   4  21:53:25  -5.50  -4.17  -629.720760    2      1      
iter:   5  21:55:36  -5.72  -4.55  -629.720419    2      1      
iter:   6  21:57:48  -6.06  -4.54  -629.720576    2      1      
iter:   7  21:59:59  -6.49  -4.91  -629.720542    2      1      
iter:   8  22:02:11  -6.71  -4.83  -629.720678    2      1      
iter:   9  22:04:23  -7.03  -5.14  -629.720681    2      1      
iter:  10  22:06:34  -7.24  -5.08  -629.720575    2      1      
iter:  11  22:08:46  -7.56  -4.92  -629.720671    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243493, -43.700719, 0.040137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.304029
Potential:     -419.323188
External:        +0.000000
XC:            -434.503198
Entropy (-ST):   -1.303136
Local:          +12.453254
--------------------------
Free energy:   -630.372240
Extrapolated:  -629.720671

Fermi level: -4.82150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74117    0.06874
  0   316     -4.69328    0.04826
  0   317     -4.61502    0.02501
  0   318     -4.57417    0.01728

  1   315     -4.92427    0.32732
  1   316     -4.91615    0.32018
  1   317     -4.86750    0.27244
  1   318     -4.83389    0.23596



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77093
  1 Mo    0.00000   -0.00763   -3.09251
  2 Mo    0.00000    0.00005    2.37073
  3 O     2.47703    0.00106   -0.42842
  4 O    -2.47703    0.00106   -0.42842
  5 O    -0.00000    0.00342    2.37620
  6 O     0.00000   -0.00052   -3.05683
  7 Mo    0.00000   -0.19253    0.14684
  8 Mo   -0.00000    0.00054   -0.72773
  9 O     2.62557    0.02509   -0.21545
 10 O    -2.62557    0.02509   -0.21545
 11 O    -0.00000    0.00661    2.33919
 12 O    -0.00000    0.01524    0.01645
 13 Mo    0.00000   -0.01945   -0.01471
 14 Mo   -0.00000    0.02508   -0.00128
 15 O     0.00967    0.00183    0.01954
 16 O    -0.00967    0.00183    0.01954
 17 O     0.00000   -0.01580    0.01916
 18 O    -0.00000    0.00480    0.02245
 19 Mo   -0.00000    0.00874    0.03355
 20 Mo   -0.00000    0.16579   -0.08487
 21 O    -0.09388    0.04761    0.10617
 22 O     0.09388    0.04761    0.10617
 23 O     0.00000   -0.04197   -0.00541
 24 O     0.00000   -0.00278    0.76877
 25 Mo   -0.00000    0.00200   -3.09293
 26 Mo    0.00000   -0.00340    2.36274
 27 O     2.47598   -0.00088   -0.42863
 28 O    -2.47598   -0.00088   -0.42863
 29 O    -0.00000    0.00981    2.37107
 30 O     0.00000   -0.00746   -3.02237
 31 Mo   -0.00000    0.20792    0.14639
 32 Mo    0.00000   -0.01305   -0.58660
 33 O     2.62523   -0.02024   -0.21591
 34 O    -2.62523   -0.02024   -0.21591
 35 O    -0.00000    0.06621    2.30544
 36 O     0.00000   -0.00639    0.03050
 37 Mo    0.00000    0.00051    0.01740
 38 Mo    0.00000   -0.00829    0.00475
 39 O    -0.00331   -0.00321    0.01119
 40 O     0.00331   -0.00321    0.01119
 41 O    -0.00000    0.04183   -0.01610
 42 O     0.00000    0.00093   -0.00334
 43 Mo    0.00000   -0.02360   -0.02947
 44 Mo    0.00000   -0.02266   -0.05703
 45 O     0.06046    0.03988   -0.10726
 46 O    -0.06046    0.03988   -0.10726
 47 O     0.00000   -0.00769    0.01876
 48 O    -0.00000    0.00339    0.76830
 49 Mo    0.00000   -0.00125   -3.08456
 50 Mo   -0.00000    0.00309    2.36383
 51 O     2.46514    0.00019   -0.43006
 52 O    -2.46514    0.00019   -0.43006
 53 O     0.00000   -0.00310    2.36988
 54 O    -0.00000    0.00595   -3.02434
 55 Mo   -0.00000    0.00243    0.38504
 56 Mo   -0.00000    0.00822   -0.59141
 57 O     2.61012    0.00290   -0.24405
 58 O    -2.61012    0.00290   -0.24405
 59 O     0.00000   -0.06183    2.31930
 60 O     0.00000   -0.01687    0.01372
 61 Mo    0.00000   -0.01995    0.00373
 62 Mo    0.00000   -0.03116   -0.00406
 63 O     0.00545   -0.01479    0.00048
 64 O    -0.00545   -0.01479    0.00048
 65 O    -0.00000    0.01151   -0.02057
 66 O    -0.00000    0.00215    0.01982
 67 Mo   -0.00000    0.01422    0.00524
 68 Mo    0.00000   -0.05012    0.09047
 69 O     0.00501    0.01158    0.00977
 70 O    -0.00501    0.01158    0.00977
 71 O     0.00000   -0.03485   -0.01269
 72 N     0.00000   -0.04197    0.05174
 73 N     0.00000   -0.17586    0.14774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.750455   24.716291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.304883   25.681919    ( 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  22:37:00  -3.88   +inf  -629.722396    3      1      
iter:   2  22:39:13  -3.70  -3.12  -629.975893    3      1      
iter:   3  22:41:28  -3.93  -2.42  -629.719333    3      1      
iter:   4  22:43:45  -4.61  -4.00  -629.719222    3      1      
iter:   5  22:46:09  -5.07  -4.31  -629.719014    2      1      
iter:   6  22:48:33  -5.33  -4.41  -629.719084    2      1      
iter:   7  22:50:56  -5.52  -4.51  -629.718937    2      1      
iter:   8  22:53:19  -5.94  -4.71  -629.719131    2      1      
iter:   9  22:55:42  -6.28  -4.82  -629.719043    2      1      
iter:  10  22:58:06  -6.66  -4.90  -629.719128    2      1      
iter:  11  23:00:28  -6.94  -4.99  -629.719083    2      1      
iter:  12  23:02:52  -7.22  -5.16  -629.719069    2      1      
iter:  13  23:05:14  -7.58  -5.18  -629.719095    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243483, -43.700140, 0.040158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.324561
Potential:     -419.337772
External:        +0.000000
XC:            -434.506548
Entropy (-ST):   -1.303193
Local:          +12.452262
--------------------------
Free energy:   -630.370691
Extrapolated:  -629.719095

Fermi level: -4.82140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74101    0.06871
  0   316     -4.69326    0.04829
  0   317     -4.61493    0.02502
  0   318     -4.57401    0.01727

  1   315     -4.92417    0.32732
  1   316     -4.91599    0.32013
  1   317     -4.86737    0.27242
  1   318     -4.83385    0.23604



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77079
  1 Mo    0.00000   -0.00764   -3.09220
  2 Mo    0.00000    0.00005    2.37138
  3 O     2.47718    0.00106   -0.42822
  4 O    -2.47718    0.00106   -0.42822
  5 O    -0.00000    0.00342    2.37605
  6 O     0.00000   -0.00053   -3.05675
  7 Mo    0.00000   -0.19250    0.14690
  8 Mo   -0.00000    0.00053   -0.72742
  9 O     2.62554    0.02508   -0.21536
 10 O    -2.62554    0.02508   -0.21536
 11 O    -0.00000    0.00661    2.33939
 12 O    -0.00000    0.01527    0.01684
 13 Mo    0.00000   -0.01931   -0.01476
 14 Mo   -0.00000    0.02506   -0.00135
 15 O     0.00958    0.00180    0.01947
 16 O    -0.00958    0.00180    0.01947
 17 O     0.00000   -0.01539    0.02019
 18 O    -0.00000    0.00474    0.02261
 19 Mo   -0.00000    0.00908    0.03390
 20 Mo   -0.00000    0.16413   -0.08836
 21 O    -0.09403    0.04769    0.10642
 22 O     0.09403    0.04769    0.10642
 23 O     0.00000   -0.04194   -0.00594
 24 O     0.00000   -0.00278    0.76863
 25 Mo   -0.00000    0.00201   -3.09262
 26 Mo    0.00000   -0.00340    2.36341
 27 O     2.47613   -0.00089   -0.42843
 28 O    -2.47613   -0.00089   -0.42843
 29 O    -0.00000    0.00981    2.37095
 30 O     0.00000   -0.00748   -3.02230
 31 Mo   -0.00000    0.20790    0.14645
 32 Mo    0.00000   -0.01305   -0.58636
 33 O     2.62518   -0.02022   -0.21582
 34 O    -2.62518   -0.02022   -0.21582
 35 O    -0.00000    0.06619    2.30572
 36 O     0.00000   -0.00637    0.03070
 37 Mo    0.00000    0.00037    0.01726
 38 Mo    0.00000   -0.00833    0.00475
 39 O    -0.00336   -0.00319    0.01108
 40 O     0.00336   -0.00319    0.01108
 41 O    -0.00000    0.04226   -0.01576
 42 O     0.00000    0.00086   -0.00302
 43 Mo    0.00000   -0.02373   -0.02935
 44 Mo    0.00000   -0.02279   -0.05843
 45 O     0.06037    0.04022   -0.10784
 46 O    -0.06037    0.04022   -0.10784
 47 O     0.00000   -0.00772    0.01874
 48 O    -0.00000    0.00339    0.76816
 49 Mo    0.00000   -0.00124   -3.08426
 50 Mo   -0.00000    0.00309    2.36449
 51 O     2.46530    0.00019   -0.42986
 52 O    -2.46530    0.00019   -0.42986
 53 O     0.00000   -0.00310    2.36976
 54 O    -0.00000    0.00596   -3.02426
 55 Mo   -0.00000    0.00244    0.38510
 56 Mo   -0.00000    0.00822   -0.59115
 57 O     2.61010    0.00290   -0.24398
 58 O    -2.61010    0.00290   -0.24398
 59 O     0.00000   -0.06181    2.31959
 60 O     0.00000   -0.01681    0.01382
 61 Mo    0.00000   -0.02004    0.00373
 62 Mo    0.00000   -0.03111   -0.00397
 63 O     0.00528   -0.01477    0.00031
 64 O    -0.00528   -0.01477    0.00031
 65 O    -0.00000    0.01143   -0.02007
 66 O    -0.00000    0.00228    0.02005
 67 Mo   -0.00000    0.01407    0.00579
 68 Mo    0.00000   -0.05050    0.09051
 69 O     0.00487    0.01170    0.00998
 70 O    -0.00487    0.01170    0.00998
 71 O     0.00000   -0.03504   -0.01289
 72 N     0.00000   -0.03994    0.05835
 73 N     0.00000   -0.19286    0.11641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.760910   24.717055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.329140   25.674098    ( 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  23:39:12  -2.84   +inf  -629.717473    3      1      
iter:   2  23:41:36  -3.40  -3.11  -629.944622    3      1      
iter:   3  23:44:00  -3.77  -2.44  -629.713600    3      1      
iter:   4  23:46:24  -4.23  -3.49  -629.713905    3      1      
iter:   5  23:48:47  -4.56  -3.95  -629.713164    2      1      
iter:   6  23:51:10  -4.50  -3.99  -629.713092    3      1      
iter:   7  23:53:33  -4.93  -4.17  -629.712880    2      1      
iter:   8  23:55:56  -5.32  -4.46  -629.714491    2      1      
iter:   9  23:58:19  -5.61  -3.80  -629.712894    2      1      
iter:  10  00:00:42  -6.00  -4.42  -629.713006    2      1      
iter:  11  00:03:05  -6.33  -4.58  -629.713059    2      1      
iter:  12  00:05:26  -6.60  -4.50  -629.713013    2      1      
iter:  13  00:07:38  -6.82  -4.75  -629.713036    2      1      
iter:  14  00:09:49  -6.86  -4.94  -629.712825    2      1      
iter:  15  00:12:01  -7.29  -4.57  -629.713184    2      1      
iter:  16  00:14:14  -7.49  -4.64  -629.713031    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243471, -43.699327, 0.041112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.396312
Potential:     -419.389396
External:        +0.000000
XC:            -434.521004
Entropy (-ST):   -1.303122
Local:          +12.452618
--------------------------
Free energy:   -630.364592
Extrapolated:  -629.713031

Fermi level: -4.82048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74022    0.06877
  0   316     -4.69236    0.04830
  0   317     -4.61407    0.02503
  0   318     -4.57336    0.01731

  1   315     -4.92340    0.32745
  1   316     -4.91503    0.32010
  1   317     -4.86648    0.27245
  1   318     -4.83288    0.23599



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77106
  1 Mo    0.00000   -0.00769   -3.09303
  2 Mo    0.00000    0.00006    2.37083
  3 O     2.47706    0.00101   -0.42847
  4 O    -2.47706    0.00101   -0.42847
  5 O    -0.00000    0.00341    2.37632
  6 O     0.00000   -0.00052   -3.05703
  7 Mo    0.00000   -0.19254    0.14675
  8 Mo   -0.00000    0.00054   -0.72797
  9 O     2.62583    0.02512   -0.21538
 10 O    -2.62583    0.02512   -0.21538
 11 O    -0.00000    0.00660    2.33946
 12 O    -0.00000    0.01529    0.01721
 13 Mo    0.00000   -0.02019   -0.01532
 14 Mo   -0.00000    0.02506   -0.00190
 15 O     0.00969    0.00194    0.01947
 16 O    -0.00969    0.00194    0.01947
 17 O     0.00000   -0.01595    0.02638
 18 O    -0.00000    0.00460    0.02241
 19 Mo   -0.00000    0.00894    0.03327
 20 Mo   -0.00000    0.17061   -0.09547
 21 O    -0.09576    0.04957    0.10841
 22 O     0.09576    0.04957    0.10841
 23 O     0.00000   -0.04046   -0.00538
 24 O     0.00000   -0.00275    0.76885
 25 Mo   -0.00000    0.00208   -3.09344
 26 Mo    0.00000   -0.00336    2.36283
 27 O     2.47599   -0.00084   -0.42868
 28 O    -2.47599   -0.00084   -0.42868
 29 O    -0.00000    0.00982    2.37113
 30 O     0.00000   -0.00743   -3.02265
 31 Mo   -0.00000    0.20794    0.14629
 32 Mo    0.00000   -0.01306   -0.58685
 33 O     2.62543   -0.02023   -0.21581
 34 O    -2.62543   -0.02023   -0.21581
 35 O    -0.00000    0.06619    2.30563
 36 O     0.00000   -0.00639    0.03109
 37 Mo    0.00000    0.00143    0.01663
 38 Mo    0.00000   -0.00817    0.00418
 39 O    -0.00322   -0.00331    0.01094
 40 O     0.00322   -0.00331    0.01094
 41 O    -0.00000    0.04382   -0.01736
 42 O     0.00000    0.00091   -0.00253
 43 Mo    0.00000   -0.02343   -0.02848
 44 Mo    0.00000   -0.02604   -0.05535
 45 O     0.05802    0.03952   -0.10663
 46 O    -0.05802    0.03952   -0.10663
 47 O     0.00000   -0.00760    0.01882
 48 O    -0.00000    0.00337    0.76841
 49 Mo    0.00000   -0.00127   -3.08510
 50 Mo   -0.00000    0.00304    2.36390
 51 O     2.46512    0.00019   -0.43012
 52 O    -2.46512    0.00019   -0.43012
 53 O     0.00000   -0.00309    2.36993
 54 O    -0.00000    0.00589   -3.02461
 55 Mo   -0.00000    0.00244    0.38494
 56 Mo   -0.00000    0.00818   -0.59142
 57 O     2.61043    0.00288   -0.24398
 58 O    -2.61043    0.00288   -0.24398
 59 O     0.00000   -0.06182    2.31949
 60 O     0.00000   -0.01663    0.01394
 61 Mo    0.00000   -0.02050    0.00411
 62 Mo    0.00000   -0.03125   -0.00454
 63 O     0.00548   -0.01474    0.00013
 64 O    -0.00548   -0.01474    0.00013
 65 O    -0.00000    0.01175   -0.01984
 66 O    -0.00000    0.00249    0.02065
 67 Mo   -0.00000    0.01455    0.00576
 68 Mo    0.00000   -0.05289    0.08908
 69 O     0.00508    0.01151    0.01047
 70 O    -0.00508    0.01151    0.01047
 71 O     0.00000   -0.03659   -0.01366
 72 N     0.00000   -0.09243   -0.00724
 73 N     0.00000   -0.12010    0.23001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.750894   24.713176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.310624   25.675068    ( 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  00:49:17  -3.05   +inf  -629.718001    3      1      
iter:   2  00:51:29  -3.73  -3.33  -629.812956    3      1      
iter:   3  00:53:42  -4.07  -2.65  -629.716870    3      1      
iter:   4  00:55:55  -4.54  -3.64  -629.717543    3      1      
iter:   5  00:58:09  -4.73  -3.80  -629.717900    3      1      
iter:   6  01:00:22  -4.88  -3.91  -629.717338    3      1      
iter:   7  01:02:35  -5.41  -4.18  -629.717579    2      1      
iter:   8  01:04:47  -5.47  -4.13  -629.716772    2      1      
iter:   9  01:07:00  -5.89  -4.29  -629.716984    2      1      
iter:  10  01:09:12  -6.14  -4.54  -629.716981    2      1      
iter:  11  01:11:24  -6.43  -4.78  -629.716955    2      1      
iter:  12  01:13:36  -6.68  -4.68  -629.717267    2      1      
iter:  13  01:15:50  -7.19  -4.47  -629.717053    2      1      
iter:  14  01:18:12  -7.33  -5.08  -629.717095    2      1      
iter:  15  01:20:34  -7.36  -5.11  -629.716987    2      1      
iter:  16  01:22:57  -7.59  -4.91  -629.717064    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243510, -43.699161, 0.038704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.457995
Potential:     -419.438188
External:        +0.000000
XC:            -434.536328
Entropy (-ST):   -1.303252
Local:          +12.451083
--------------------------
Free energy:   -630.368690
Extrapolated:  -629.717064

Fermi level: -4.82295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74270    0.06878
  0   316     -4.69479    0.04828
  0   317     -4.61650    0.02502
  0   318     -4.57594    0.01733

  1   315     -4.92590    0.32748
  1   316     -4.91751    0.32011
  1   317     -4.86888    0.27238
  1   318     -4.83537    0.23601



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77077
  1 Mo    0.00000   -0.00766   -3.09351
  2 Mo    0.00000    0.00005    2.36959
  3 O     2.47696    0.00106   -0.42897
  4 O    -2.47696    0.00106   -0.42897
  5 O    -0.00000    0.00343    2.37568
  6 O     0.00000   -0.00052   -3.05765
  7 Mo    0.00000   -0.19251    0.14687
  8 Mo   -0.00000    0.00052   -0.72767
  9 O     2.62589    0.02508   -0.21549
 10 O    -2.62589    0.02508   -0.21549
 11 O    -0.00000    0.00661    2.33937
 12 O    -0.00000    0.01517    0.01674
 13 Mo    0.00000   -0.01847   -0.01337
 14 Mo   -0.00000    0.02510   -0.00105
 15 O     0.00972    0.00169    0.01969
 16 O    -0.00972    0.00169    0.01969
 17 O     0.00000   -0.01375    0.01378
 18 O    -0.00000    0.00502    0.02298
 19 Mo   -0.00000    0.00896    0.03632
 20 Mo   -0.00000    0.15492   -0.09126
 21 O    -0.09461    0.04681    0.10796
 22 O     0.09461    0.04681    0.10796
 23 O     0.00000   -0.04261   -0.00533
 24 O     0.00000   -0.00278    0.76859
 25 Mo   -0.00000    0.00203   -3.09393
 26 Mo    0.00000   -0.00340    2.36162
 27 O     2.47590   -0.00089   -0.42918
 28 O    -2.47590   -0.00089   -0.42918
 29 O    -0.00000    0.00981    2.37059
 30 O     0.00000   -0.00748   -3.02320
 31 Mo   -0.00000    0.20790    0.14640
 32 Mo    0.00000   -0.01301   -0.58650
 33 O     2.62552   -0.02021   -0.21597
 34 O    -2.62552   -0.02021   -0.21597
 35 O    -0.00000    0.06619    2.30577
 36 O     0.00000   -0.00591    0.03044
 37 Mo    0.00000   -0.00038    0.01850
 38 Mo    0.00000   -0.00826    0.00503
 39 O    -0.00321   -0.00307    0.01142
 40 O     0.00321   -0.00307    0.01142
 41 O    -0.00000    0.04296   -0.01463
 42 O     0.00000    0.00085   -0.00293
 43 Mo    0.00000   -0.02350   -0.02821
 44 Mo    0.00000   -0.02258   -0.05916
 45 O     0.06142    0.04150   -0.10948
 46 O    -0.06142    0.04150   -0.10948
 47 O     0.00000   -0.00678    0.01902
 48 O    -0.00000    0.00339    0.76812
 49 Mo    0.00000   -0.00124   -3.08556
 50 Mo   -0.00000    0.00309    2.36270
 51 O     2.46509    0.00020   -0.43060
 52 O    -2.46509    0.00020   -0.43060
 53 O     0.00000   -0.00310    2.36943
 54 O    -0.00000    0.00594   -3.02518
 55 Mo   -0.00000    0.00244    0.38507
 56 Mo   -0.00000    0.00818   -0.59128
 57 O     2.61048    0.00290   -0.24410
 58 O    -2.61048    0.00290   -0.24410
 59 O     0.00000   -0.06182    2.31968
 60 O     0.00000   -0.01691    0.01368
 61 Mo    0.00000   -0.02009    0.00439
 62 Mo    0.00000   -0.03125   -0.00384
 63 O     0.00546   -0.01475    0.00068
 64 O    -0.00546   -0.01475    0.00068
 65 O    -0.00000    0.01090   -0.01999
 66 O    -0.00000    0.00206    0.02002
 67 Mo   -0.00000    0.01408    0.00779
 68 Mo    0.00000   -0.04979    0.09172
 69 O     0.00448    0.01215    0.01040
 70 O    -0.00448    0.01215    0.01040
 71 O     0.00000   -0.03542   -0.01245
 72 N     0.00000   -0.07209   -0.00522
 73 N     0.00000   -0.18246    0.20587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.754271   24.714517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.316976   25.674983    ( 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  01:55:36  -3.95   +inf  -629.718706    3      1      
iter:   2  01:58:00  -4.36  -3.46  -629.730481    3      1      
iter:   3  02:00:24  -4.57  -2.93  -629.723548    3      1      
iter:   4  02:02:49  -5.05  -3.28  -629.715961    3      1      
iter:   5  02:05:12  -5.38  -4.29  -629.715373    3      1      
iter:   6  02:07:36  -5.62  -4.31  -629.715571    3      1      
iter:   7  02:09:58  -6.19  -4.61  -629.715487    2      1      
iter:   8  02:12:21  -6.15  -4.50  -629.715941    2      1      
iter:   9  02:14:44  -6.63  -4.36  -629.715619    2      1      
iter:  10  02:17:07  -6.98  -4.78  -629.715694    2      1      
iter:  11  02:19:30  -7.16  -4.93  -629.715685    2      1      
iter:  12  02:21:53  -7.33  -5.08  -629.715598    2      1      
iter:  13  02:24:12  -7.59  -5.03  -629.715660    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243490, -43.699028, 0.039169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.394214
Potential:     -419.389179
External:        +0.000000
XC:            -434.522371
Entropy (-ST):   -1.303243
Local:          +12.453298
--------------------------
Free energy:   -630.367282
Extrapolated:  -629.715660

Fermi level: -4.82249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74222    0.06877
  0   316     -4.69438    0.04830
  0   317     -4.61605    0.02503
  0   318     -4.57547    0.01733

  1   315     -4.92546    0.32750
  1   316     -4.91702    0.32008
  1   317     -4.86842    0.27239
  1   318     -4.83492    0.23602



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77072
  1 Mo    0.00000   -0.00767   -3.09332
  2 Mo    0.00000    0.00005    2.37001
  3 O     2.47710    0.00106   -0.42878
  4 O    -2.47710    0.00106   -0.42878
  5 O    -0.00000    0.00342    2.37597
  6 O     0.00000   -0.00052   -3.05736
  7 Mo    0.00000   -0.19251    0.14742
  8 Mo   -0.00000    0.00053   -0.72728
  9 O     2.62589    0.02508   -0.21531
 10 O    -2.62589    0.02508   -0.21531
 11 O    -0.00000    0.00660    2.33955
 12 O    -0.00000    0.01522    0.01688
 13 Mo    0.00000   -0.01915   -0.01410
 14 Mo   -0.00000    0.02510   -0.00139
 15 O     0.00965    0.00178    0.01981
 16 O    -0.00965    0.00178    0.01981
 17 O     0.00000   -0.01446    0.01828
 18 O    -0.00000    0.00486    0.02281
 19 Mo   -0.00000    0.00925    0.03620
 20 Mo   -0.00000    0.15908   -0.09099
 21 O    -0.09506    0.04777    0.10809
 22 O     0.09506    0.04777    0.10809
 23 O     0.00000   -0.04217   -0.00534
 24 O     0.00000   -0.00278    0.76853
 25 Mo   -0.00000    0.00205   -3.09375
 26 Mo    0.00000   -0.00339    2.36202
 27 O     2.47604   -0.00089   -0.42899
 28 O    -2.47604   -0.00089   -0.42899
 29 O    -0.00000    0.00981    2.37087
 30 O     0.00000   -0.00747   -3.02291
 31 Mo   -0.00000    0.20790    0.14697
 32 Mo    0.00000   -0.01302   -0.58612
 33 O     2.62551   -0.02021   -0.21577
 34 O    -2.62551   -0.02021   -0.21577
 35 O    -0.00000    0.06620    2.30582
 36 O     0.00000   -0.00610    0.03062
 37 Mo    0.00000    0.00028    0.01783
 38 Mo    0.00000   -0.00820    0.00475
 39 O    -0.00325   -0.00315    0.01144
 40 O     0.00325   -0.00315    0.01144
 41 O    -0.00000    0.04320   -0.01537
 42 O     0.00000    0.00095   -0.00308
 43 Mo    0.00000   -0.02368   -0.02796
 44 Mo    0.00000   -0.02308   -0.05976
 45 O     0.06079    0.04096   -0.10938
 46 O    -0.06079    0.04096   -0.10938
 47 O     0.00000   -0.00709    0.01896
 48 O    -0.00000    0.00339    0.76807
 49 Mo    0.00000   -0.00125   -3.08538
 50 Mo   -0.00000    0.00309    2.36310
 51 O     2.46522    0.00020   -0.43041
 52 O    -2.46522    0.00020   -0.43041
 53 O     0.00000   -0.00310    2.36970
 54 O    -0.00000    0.00593   -3.02488
 55 Mo   -0.00000    0.00245    0.38564
 56 Mo   -0.00000    0.00818   -0.59085
 57 O     2.61047    0.00290   -0.24391
 58 O    -2.61047    0.00290   -0.24391
 59 O     0.00000   -0.06183    2.31968
 60 O     0.00000   -0.01680    0.01370
 61 Mo    0.00000   -0.02023    0.00410
 62 Mo    0.00000   -0.03130   -0.00408
 63 O     0.00535   -0.01476    0.00066
 64 O    -0.00535   -0.01476    0.00066
 65 O    -0.00000    0.01114   -0.01999
 66 O    -0.00000    0.00214    0.01997
 67 Mo   -0.00000    0.01409    0.00803
 68 Mo    0.00000   -0.05030    0.09146
 69 O     0.00462    0.01206    0.01031
 70 O    -0.00462    0.01206    0.01031
 71 O     0.00000   -0.03564   -0.01281
 72 N     0.00000   -0.07249    0.02646
 73 N     0.00000   -0.21166    0.19521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.757272   24.716420    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.322770   25.675604    ( 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  02:47:25  -4.00   +inf  -629.720128    3      1      
iter:   2  02:49:38  -4.16  -3.35  -629.759453    3      1      
iter:   3  02:51:51  -4.44  -2.71  -629.719812    3      1      
iter:   4  02:54:04  -4.88  -3.39  -629.715050    3      1      
iter:   5  02:56:16  -5.32  -4.21  -629.714376    3      1      
iter:   6  02:58:30  -5.55  -4.36  -629.714518    3      1      
iter:   7  03:00:43  -6.12  -4.61  -629.714436    2      1      
iter:   8  03:02:56  -6.20  -4.48  -629.714773    2      1      
iter:   9  03:05:09  -6.62  -4.61  -629.714572    2      1      
iter:  10  03:07:22  -6.86  -4.77  -629.714667    2      1      
iter:  11  03:09:34  -7.17  -4.86  -629.714654    2      1      
iter:  12  03:11:46  -7.30  -4.99  -629.714551    2      1      
iter:  13  03:13:55  -7.54  -5.00  -629.714616    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243485, -43.698840, 0.039736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.316482
Potential:     -419.327059
External:        +0.000000
XC:            -434.505960
Entropy (-ST):   -1.303217
Local:          +12.453530
--------------------------
Free energy:   -630.366224
Extrapolated:  -629.714616

Fermi level: -4.82190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74163    0.06876
  0   316     -4.69381    0.04831
  0   317     -4.61548    0.02503
  0   318     -4.57485    0.01732

  1   315     -4.92487    0.32749
  1   316     -4.91642    0.32007
  1   317     -4.86785    0.27240
  1   318     -4.83434    0.23603



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77068
  1 Mo    0.00000   -0.00768   -3.09333
  2 Mo    0.00000    0.00005    2.37012
  3 O     2.47714    0.00106   -0.42876
  4 O    -2.47714    0.00106   -0.42876
  5 O    -0.00000    0.00342    2.37617
  6 O     0.00000   -0.00052   -3.05731
  7 Mo    0.00000   -0.19253    0.14733
  8 Mo   -0.00000    0.00052   -0.72749
  9 O     2.62586    0.02510   -0.21534
 10 O    -2.62586    0.02510   -0.21534
 11 O    -0.00000    0.00660    2.33938
 12 O    -0.00000    0.01523    0.01693
 13 Mo    0.00000   -0.01992   -0.01461
 14 Mo   -0.00000    0.02512   -0.00140
 15 O     0.00965    0.00186    0.01998
 16 O    -0.00965    0.00186    0.01998
 17 O     0.00000   -0.01501    0.02341
 18 O    -0.00000    0.00485    0.02286
 19 Mo   -0.00000    0.00970    0.03603
 20 Mo   -0.00000    0.16231   -0.09188
 21 O    -0.09609    0.04886    0.10898
 22 O     0.09609    0.04886    0.10898
 23 O     0.00000   -0.04216   -0.00525
 24 O     0.00000   -0.00277    0.76848
 25 Mo   -0.00000    0.00206   -3.09374
 26 Mo    0.00000   -0.00339    2.36215
 27 O     2.47609   -0.00089   -0.42897
 28 O    -2.47609   -0.00089   -0.42897
 29 O    -0.00000    0.00980    2.37103
 30 O     0.00000   -0.00746   -3.02285
 31 Mo   -0.00000    0.20791    0.14688
 32 Mo    0.00000   -0.01304   -0.58634
 33 O     2.62548   -0.02023   -0.21580
 34 O    -2.62548   -0.02023   -0.21580
 35 O    -0.00000    0.06621    2.30565
 36 O     0.00000   -0.00628    0.03071
 37 Mo    0.00000    0.00112    0.01727
 38 Mo    0.00000   -0.00818    0.00470
 39 O    -0.00326   -0.00323    0.01159
 40 O     0.00326   -0.00323    0.01159
 41 O    -0.00000    0.04328   -0.01549
 42 O     0.00000    0.00089   -0.00291
 43 Mo    0.00000   -0.02409   -0.02826
 44 Mo    0.00000   -0.02344   -0.05994
 45 O     0.06029    0.03995   -0.10923
 46 O    -0.06029    0.03995   -0.10923
 47 O     0.00000   -0.00735    0.01917
 48 O    -0.00000    0.00338    0.76802
 49 Mo    0.00000   -0.00126   -3.08538
 50 Mo   -0.00000    0.00309    2.36322
 51 O     2.46526    0.00020   -0.43039
 52 O    -2.46526    0.00020   -0.43039
 53 O     0.00000   -0.00309    2.36986
 54 O    -0.00000    0.00593   -3.02483
 55 Mo   -0.00000    0.00245    0.38558
 56 Mo   -0.00000    0.00820   -0.59102
 57 O     2.61045    0.00290   -0.24393
 58 O    -2.61045    0.00290   -0.24393
 59 O     0.00000   -0.06184    2.31951
 60 O     0.00000   -0.01667    0.01371
 61 Mo    0.00000   -0.02030    0.00424
 62 Mo    0.00000   -0.03134   -0.00416
 63 O     0.00530   -0.01475    0.00072
 64 O    -0.00530   -0.01475    0.00072
 65 O    -0.00000    0.01134   -0.02007
 66 O    -0.00000    0.00226    0.02015
 67 Mo   -0.00000    0.01420    0.00749
 68 Mo    0.00000   -0.05057    0.09109
 69 O     0.00473    0.01211    0.01020
 70 O    -0.00473    0.01211    0.01020
 71 O     0.00000   -0.03548   -0.01279
 72 N     0.00000   -0.06895    0.06014
 73 N     0.00000   -0.20277    0.17962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.758585   24.717833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.325284   25.676367    ( 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  03:35:20  -4.59   +inf  -629.717756    3      1      
iter:   2  03:37:43  -4.47  -3.49  -629.737149    3      1      
iter:   3  03:40:06  -4.70  -2.84  -629.716963    3      1      
iter:   4  03:42:29  -5.15  -3.58  -629.714575    3      1      
iter:   5  03:44:52  -5.67  -4.42  -629.714177    2      1      
iter:   6  03:47:15  -6.02  -4.63  -629.714271    2      1      
iter:   7  03:49:38  -6.54  -4.95  -629.714229    2      1      
iter:   8  03:52:01  -6.73  -4.81  -629.714386    2      1      
iter:   9  03:54:23  -7.16  -4.99  -629.714287    2      1      
iter:  10  03:56:43  -7.28  -5.00  -629.714345    2      1      
iter:  11  03:59:03  -7.65  -5.11  -629.714341    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243481, -43.699182, 0.040701) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.290812
Potential:     -419.307700
External:        +0.000000
XC:            -434.499666
Entropy (-ST):   -1.303132
Local:          +12.453778
--------------------------
Free energy:   -630.365907
Extrapolated:  -629.714341

Fermi level: -4.82095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74070    0.06878
  0   316     -4.69275    0.04827
  0   317     -4.61452    0.02503
  0   318     -4.57383    0.01731

  1   315     -4.92384    0.32743
  1   316     -4.91553    0.32012
  1   317     -4.86693    0.27244
  1   318     -4.83330    0.23593



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77081
  1 Mo    0.00000   -0.00768   -3.09302
  2 Mo    0.00000    0.00005    2.37013
  3 O     2.47691    0.00105   -0.42880
  4 O    -2.47691    0.00105   -0.42880
  5 O    -0.00000    0.00342    2.37614
  6 O     0.00000   -0.00052   -3.05730
  7 Mo    0.00000   -0.19252    0.14692
  8 Mo   -0.00000    0.00052   -0.72795
  9 O     2.62579    0.02512   -0.21539
 10 O    -2.62579    0.02512   -0.21539
 11 O    -0.00000    0.00660    2.33916
 12 O    -0.00000    0.01523    0.01693
 13 Mo    0.00000   -0.02043   -0.01493
 14 Mo   -0.00000    0.02513   -0.00128
 15 O     0.00966    0.00191    0.01998
 16 O    -0.00966    0.00191    0.01998
 17 O     0.00000   -0.01530    0.02700
 18 O    -0.00000    0.00486    0.02295
 19 Mo   -0.00000    0.00944    0.03453
 20 Mo   -0.00000    0.16419   -0.09299
 21 O    -0.09654    0.04953    0.10973
 22 O     0.09654    0.04953    0.10973
 23 O     0.00000   -0.04212   -0.00510
 24 O     0.00000   -0.00277    0.76860
 25 Mo   -0.00000    0.00206   -3.09343
 26 Mo    0.00000   -0.00339    2.36216
 27 O     2.47585   -0.00088   -0.42902
 28 O    -2.47585   -0.00088   -0.42902
 29 O    -0.00000    0.00979    2.37097
 30 O     0.00000   -0.00744   -3.02286
 31 Mo   -0.00000    0.20791    0.14647
 32 Mo    0.00000   -0.01305   -0.58677
 33 O     2.62541   -0.02024   -0.21585
 34 O    -2.62541   -0.02024   -0.21585
 35 O    -0.00000    0.06623    2.30538
 36 O     0.00000   -0.00644    0.03079
 37 Mo    0.00000    0.00172    0.01684
 38 Mo    0.00000   -0.00818    0.00475
 39 O    -0.00325   -0.00328    0.01161
 40 O     0.00325   -0.00328    0.01161
 41 O    -0.00000    0.04329   -0.01586
 42 O     0.00000    0.00067   -0.00276
 43 Mo    0.00000   -0.02387   -0.02973
 44 Mo    0.00000   -0.02345   -0.05927
 45 O     0.05989    0.03912   -0.10843
 46 O    -0.05989    0.03912   -0.10843
 47 O     0.00000   -0.00781    0.01921
 48 O    -0.00000    0.00338    0.76815
 49 Mo    0.00000   -0.00126   -3.08508
 50 Mo   -0.00000    0.00309    2.36324
 51 O     2.46502    0.00020   -0.43044
 52 O    -2.46502    0.00020   -0.43044
 53 O     0.00000   -0.00308    2.36980
 54 O    -0.00000    0.00590   -3.02483
 55 Mo   -0.00000    0.00245    0.38518
 56 Mo   -0.00000    0.00821   -0.59143
 57 O     2.61039    0.00290   -0.24398
 58 O    -2.61039    0.00290   -0.24398
 59 O     0.00000   -0.06186    2.31924
 60 O     0.00000   -0.01653    0.01378
 61 Mo    0.00000   -0.02035    0.00435
 62 Mo    0.00000   -0.03134   -0.00410
 63 O     0.00535   -0.01475    0.00075
 64 O    -0.00535   -0.01475    0.00075
 65 O    -0.00000    0.01138   -0.02050
 66 O    -0.00000    0.00247    0.02028
 67 Mo   -0.00000    0.01429    0.00557
 68 Mo    0.00000   -0.05104    0.09077
 69 O     0.00483    0.01211    0.01020
 70 O    -0.00483    0.01211    0.01020
 71 O     0.00000   -0.03502   -0.01287
 72 N     0.00000   -0.06325    0.05483
 73 N     0.00000   -0.18382    0.15722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763304   24.723778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.333547   25.680081    ( 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  04:13:20  -3.53   +inf  -629.713730    3      1      
iter:   2  04:15:44  -4.29  -3.51  -629.716959    3      1      
iter:   3  04:18:08  -4.77  -3.34  -629.713429    3      1      
iter:   4  04:20:31  -5.02  -4.30  -629.712170    3      1      
iter:   5  04:22:53  -5.27  -3.58  -629.713948    2      1      
iter:   6  04:25:16  -5.69  -4.03  -629.713172    3      1      
iter:   7  04:27:39  -6.28  -4.58  -629.713049    2      1      
iter:   8  04:30:02  -6.18  -4.45  -629.713367    2      1      
iter:   9  04:32:25  -6.36  -4.69  -629.713405    2      1      
iter:  10  04:34:48  -6.75  -4.54  -629.713172    2      1      
iter:  11  04:37:10  -7.04  -4.67  -629.713277    2      1      
iter:  12  04:39:29  -7.26  -5.07  -629.713128    2      1      
iter:  13  04:41:37  -7.26  -4.74  -629.713227    2      1      
iter:  14  04:43:46  -7.50  -5.01  -629.713206    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243451, -43.700552, 0.043379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.239161
Potential:     -419.268896
External:        +0.000000
XC:            -434.485881
Entropy (-ST):   -1.303101
Local:          +12.453960
--------------------------
Free energy:   -630.364757
Extrapolated:  -629.713206

Fermi level: -4.81815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73783    0.06874
  0   316     -4.69020    0.04836
  0   317     -4.61184    0.02505
  0   318     -4.57109    0.01732

  1   315     -4.92118    0.32755
  1   316     -4.91255    0.31995
  1   317     -4.86414    0.27244
  1   318     -4.83065    0.23610



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77060
  1 Mo    0.00000   -0.00768   -3.09260
  2 Mo    0.00000    0.00005    2.37073
  3 O     2.47751    0.00105   -0.42853
  4 O    -2.47751    0.00105   -0.42853
  5 O    -0.00000    0.00342    2.37661
  6 O     0.00000   -0.00052   -3.05696
  7 Mo    0.00000   -0.19251    0.14739
  8 Mo   -0.00000    0.00051   -0.72755
  9 O     2.62600    0.02512   -0.21518
 10 O    -2.62600    0.02512   -0.21518
 11 O    -0.00000    0.00659    2.33955
 12 O    -0.00000    0.01524    0.01753
 13 Mo    0.00000   -0.02223   -0.01642
 14 Mo   -0.00000    0.02514   -0.00186
 15 O     0.00969    0.00212    0.02018
 16 O    -0.00969    0.00212    0.02018
 17 O     0.00000   -0.01644    0.04073
 18 O    -0.00000    0.00476    0.02208
 19 Mo   -0.00000    0.00986    0.03525
 20 Mo   -0.00000    0.16930   -0.09888
 21 O    -0.09947    0.05256    0.11259
 22 O     0.09947    0.05256    0.11259
 23 O     0.00000   -0.04185   -0.00375
 24 O     0.00000   -0.00275    0.76837
 25 Mo   -0.00000    0.00207   -3.09301
 26 Mo    0.00000   -0.00339    2.36279
 27 O     2.47646   -0.00088   -0.42874
 28 O    -2.47646   -0.00088   -0.42874
 29 O    -0.00000    0.00980    2.37135
 30 O     0.00000   -0.00746   -3.02250
 31 Mo   -0.00000    0.20790    0.14693
 32 Mo    0.00000   -0.01309   -0.58643
 33 O     2.62561   -0.02025   -0.21563
 34 O    -2.62561   -0.02025   -0.21563
 35 O    -0.00000    0.06618    2.30561
 36 O     0.00000   -0.00695    0.03134
 37 Mo    0.00000    0.00381    0.01501
 38 Mo    0.00000   -0.00810    0.00457
 39 O    -0.00324   -0.00351    0.01177
 40 O     0.00324   -0.00351    0.01177
 41 O    -0.00000    0.04266   -0.01608
 42 O     0.00000    0.00062   -0.00234
 43 Mo    0.00000   -0.02425   -0.02915
 44 Mo    0.00000   -0.02292   -0.06052
 45 O     0.05691    0.03579   -0.10516
 46 O    -0.05691    0.03579   -0.10516
 47 O     0.00000   -0.00783    0.02045
 48 O    -0.00000    0.00336    0.76792
 49 Mo    0.00000   -0.00127   -3.08467
 50 Mo   -0.00000    0.00308    2.36387
 51 O     2.46563    0.00020   -0.43016
 52 O    -2.46563    0.00020   -0.43016
 53 O     0.00000   -0.00309    2.37017
 54 O    -0.00000    0.00593   -3.02449
 55 Mo   -0.00000    0.00245    0.38563
 56 Mo   -0.00000    0.00828   -0.59106
 57 O     2.61053    0.00289   -0.24378
 58 O    -2.61053    0.00289   -0.24378
 59 O     0.00000   -0.06180    2.31946
 60 O     0.00000   -0.01615    0.01427
 61 Mo    0.00000   -0.02046    0.00458
 62 Mo    0.00000   -0.03139   -0.00425
 63 O     0.00512   -0.01475    0.00056
 64 O    -0.00512   -0.01475    0.00056
 65 O    -0.00000    0.01206   -0.02089
 66 O    -0.00000    0.00261    0.02067
 67 Mo   -0.00000    0.01460    0.00544
 68 Mo    0.00000   -0.05110    0.09056
 69 O     0.00499    0.01194    0.01075
 70 O    -0.00499    0.01194    0.01075
 71 O     0.00000   -0.03546   -0.01210
 72 N     0.00000   -0.08843    0.02576
 73 N     0.00000   -0.22322    0.11599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763471   24.723959    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332581   25.680612    ( 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  04:58:11  -5.09   +inf  -629.726528    3      1      
iter:   2  05:00:23  -3.80  -3.16  -629.902120    3      1      
iter:   3  05:02:36  -4.09  -2.43  -629.713856    3      1      
iter:   4  05:04:50  -4.74  -3.90  -629.713812    3      1      
iter:   5  05:07:03  -5.24  -4.45  -629.713726    2      1      
iter:   6  05:09:16  -5.60  -4.62  -629.713543    2      1      
iter:   7  05:11:30  -5.90  -4.99  -629.713555    2      1      
iter:   8  05:13:43  -6.26  -5.03  -629.713466    2      1      
iter:   9  05:15:51  -6.56  -5.17  -629.713524    2      1      
iter:  10  05:18:00  -6.88  -5.28  -629.713502    2      1      
iter:  11  05:20:08  -7.09  -5.34  -629.713528    2      1      
iter:  12  05:22:17  -7.38  -5.21  -629.713520    2      1      
iter:  13  05:24:25  -7.69  -5.41  -629.713503    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243441, -43.700930, 0.044327) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.297524
Potential:     -419.315873
External:        +0.000000
XC:            -434.496121
Entropy (-ST):   -1.302974
Local:          +12.452453
--------------------------
Free energy:   -630.364990
Extrapolated:  -629.713503

Fermi level: -4.81729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73701    0.06876
  0   316     -4.68914    0.04829
  0   317     -4.61093    0.02504
  0   318     -4.57006    0.01729

  1   315     -4.92016    0.32741
  1   316     -4.91183    0.32009
  1   317     -4.86334    0.27251
  1   318     -4.82967    0.23596



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77072
  1 Mo    0.00000   -0.00766   -3.09264
  2 Mo    0.00000    0.00005    2.37039
  3 O     2.47705    0.00105   -0.42875
  4 O    -2.47705    0.00105   -0.42875
  5 O    -0.00000    0.00342    2.37643
  6 O     0.00000   -0.00052   -3.05716
  7 Mo    0.00000   -0.19251    0.14707
  8 Mo   -0.00000    0.00051   -0.72804
  9 O     2.62578    0.02513   -0.21532
 10 O    -2.62578    0.02513   -0.21532
 11 O    -0.00000    0.00660    2.33927
 12 O    -0.00000    0.01526    0.01739
 13 Mo    0.00000   -0.02238   -0.01685
 14 Mo   -0.00000    0.02516   -0.00188
 15 O     0.00969    0.00216    0.02020
 16 O    -0.00969    0.00216    0.02020
 17 O     0.00000   -0.01691    0.04163
 18 O    -0.00000    0.00480    0.02242
 19 Mo   -0.00000    0.00938    0.03314
 20 Mo   -0.00000    0.17167   -0.10363
 21 O    -0.09891    0.05240    0.11224
 22 O     0.09891    0.05240    0.11224
 23 O     0.00000   -0.04188   -0.00402
 24 O     0.00000   -0.00275    0.76848
 25 Mo   -0.00000    0.00206   -3.09304
 26 Mo    0.00000   -0.00339    2.36244
 27 O     2.47599   -0.00088   -0.42896
 28 O    -2.47599   -0.00088   -0.42896
 29 O    -0.00000    0.00979    2.37113
 30 O     0.00000   -0.00743   -3.02271
 31 Mo   -0.00000    0.20789    0.14661
 32 Mo    0.00000   -0.01309   -0.58691
 33 O     2.62540   -0.02026   -0.21577
 34 O    -2.62540   -0.02026   -0.21577
 35 O    -0.00000    0.06621    2.30527
 36 O     0.00000   -0.00701    0.03128
 37 Mo    0.00000    0.00391    0.01476
 38 Mo    0.00000   -0.00811    0.00437
 39 O    -0.00326   -0.00355    0.01180
 40 O     0.00326   -0.00355    0.01180
 41 O    -0.00000    0.04268   -0.01666
 42 O     0.00000    0.00051   -0.00214
 43 Mo    0.00000   -0.02397   -0.03115
 44 Mo    0.00000   -0.02250   -0.06039
 45 O     0.05746    0.03582   -0.10553
 46 O    -0.05746    0.03582   -0.10553
 47 O     0.00000   -0.00835    0.02017
 48 O    -0.00000    0.00336    0.76804
 49 Mo    0.00000   -0.00127   -3.08470
 50 Mo   -0.00000    0.00308    2.36353
 51 O     2.46517    0.00020   -0.43039
 52 O    -2.46517    0.00020   -0.43039
 53 O     0.00000   -0.00307    2.36996
 54 O    -0.00000    0.00590   -3.02469
 55 Mo   -0.00000    0.00245    0.38537
 56 Mo   -0.00000    0.00827   -0.59150
 57 O     2.61032    0.00289   -0.24391
 58 O    -2.61032    0.00289   -0.24391
 59 O     0.00000   -0.06183    2.31913
 60 O     0.00000   -0.01614    0.01419
 61 Mo    0.00000   -0.02044    0.00449
 62 Mo    0.00000   -0.03140   -0.00442
 63 O     0.00522   -0.01475    0.00071
 64 O    -0.00522   -0.01475    0.00071
 65 O    -0.00000    0.01206   -0.02138
 66 O    -0.00000    0.00268    0.02084
 67 Mo   -0.00000    0.01474    0.00299
 68 Mo    0.00000   -0.05192    0.08940
 69 O     0.00523    0.01194    0.01045
 70 O    -0.00523    0.01194    0.01045
 71 O     0.00000   -0.03486   -0.01236
 72 N     0.00000   -0.08787   -0.00730
 73 N     0.00000   -0.18462    0.12143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763533   24.723523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.331661   25.680752    ( 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  05:36:35  -5.46   +inf  -629.713055    3      1      
iter:   2  05:38:48  -5.07  -3.81  -629.728709    3      1      
iter:   3  05:41:01  -5.26  -3.12  -629.713553    3      1      
iter:   4  05:43:14  -5.83  -4.25  -629.713634    2      1      
iter:   5  05:45:28  -6.34  -4.98  -629.713661    2      1      
iter:   6  05:47:43  -6.70  -5.50  -629.713688    2      1      
iter:   7  05:50:04  -7.17  -5.35  -629.713672    2      1      
iter:   8  05:52:27  -7.57  -5.66  -629.713728    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243453, -43.700934, 0.044517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.296336
Potential:     -419.313600
External:        +0.000000
XC:            -434.496797
Entropy (-ST):   -1.302884
Local:          +12.451775
--------------------------
Free energy:   -630.365170
Extrapolated:  -629.713728

Fermi level: -4.81738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73719    0.06880
  0   316     -4.68906    0.04822
  0   317     -4.61098    0.02503
  0   318     -4.57015    0.01729

  1   315     -4.92016    0.32733
  1   316     -4.91206    0.32021
  1   317     -4.86348    0.27255
  1   318     -4.82962    0.23581



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77081
  1 Mo    0.00000   -0.00766   -3.09287
  2 Mo    0.00000    0.00005    2.36991
  3 O     2.47672    0.00106   -0.42881
  4 O    -2.47672    0.00106   -0.42881
  5 O    -0.00000    0.00341    2.37617
  6 O     0.00000   -0.00052   -3.05728
  7 Mo    0.00000   -0.19255    0.14715
  8 Mo   -0.00000    0.00051   -0.72804
  9 O     2.62582    0.02512   -0.21519
 10 O    -2.62582    0.02512   -0.21519
 11 O    -0.00000    0.00660    2.34021
 12 O    -0.00000    0.01526    0.01789
 13 Mo    0.00000   -0.02225   -0.01645
 14 Mo   -0.00000    0.02516   -0.00147
 15 O     0.00974    0.00215    0.02057
 16 O    -0.00974    0.00215    0.02057
 17 O     0.00000   -0.01725    0.04090
 18 O    -0.00000    0.00481    0.02248
 19 Mo   -0.00000    0.00924    0.03349
 20 Mo   -0.00000    0.17320   -0.10282
 21 O    -0.09852    0.05231    0.11178
 22 O     0.09852    0.05231    0.11178
 23 O     0.00000   -0.04185   -0.00390
 24 O     0.00000   -0.00276    0.76858
 25 Mo   -0.00000    0.00206   -3.09327
 26 Mo    0.00000   -0.00340    2.36200
 27 O     2.47567   -0.00089   -0.42902
 28 O    -2.47567   -0.00089   -0.42902
 29 O    -0.00000    0.00979    2.37093
 30 O     0.00000   -0.00742   -3.02285
 31 Mo   -0.00000    0.20793    0.14670
 32 Mo    0.00000   -0.01307   -0.58693
 33 O     2.62544   -0.02024   -0.21563
 34 O    -2.62544   -0.02024   -0.21563
 35 O    -0.00000    0.06619    2.30621
 36 O     0.00000   -0.00704    0.03190
 37 Mo    0.00000    0.00365    0.01540
 38 Mo    0.00000   -0.00819    0.00471
 39 O    -0.00322   -0.00354    0.01216
 40 O     0.00322   -0.00354    0.01216
 41 O    -0.00000    0.04260   -0.01643
 42 O     0.00000    0.00055   -0.00176
 43 Mo    0.00000   -0.02387   -0.03073
 44 Mo    0.00000   -0.02264   -0.05951
 45 O     0.05806    0.03602   -0.10619
 46 O    -0.05806    0.03602   -0.10619
 47 O     0.00000   -0.00833    0.02019
 48 O    -0.00000    0.00337    0.76814
 49 Mo    0.00000   -0.00127   -3.08491
 50 Mo   -0.00000    0.00309    2.36308
 51 O     2.46484    0.00020   -0.43044
 52 O    -2.46484    0.00020   -0.43044
 53 O     0.00000   -0.00307    2.36974
 54 O    -0.00000    0.00589   -3.02483
 55 Mo   -0.00000    0.00245    0.38539
 56 Mo   -0.00000    0.00824   -0.59150
 57 O     2.61034    0.00289   -0.24379
 58 O    -2.61034    0.00289   -0.24379
 59 O     0.00000   -0.06181    2.32005
 60 O     0.00000   -0.01616    0.01477
 61 Mo    0.00000   -0.02042    0.00493
 62 Mo    0.00000   -0.03134   -0.00406
 63 O     0.00537   -0.01476    0.00117
 64 O    -0.00537   -0.01476    0.00117
 65 O    -0.00000    0.01219   -0.02100
 66 O    -0.00000    0.00264    0.02122
 67 Mo   -0.00000    0.01472    0.00319
 68 Mo    0.00000   -0.05182    0.09006
 69 O     0.00553    0.01193    0.01021
 70 O    -0.00553    0.01193    0.01021
 71 O     0.00000   -0.03493   -0.01239
 72 N     0.00000   -0.09381   -0.00769
 73 N     0.00000   -0.17632    0.12615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763906   24.723943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332096   25.681289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:20  -5.08   +inf  -629.717122    2      1      
iter:   2  06:18:44  -3.66  -3.10  -630.016840    3      1      
iter:   3  06:21:08  -3.86  -2.39  -629.714164    3      1      
iter:   4  06:23:31  -4.66  -3.88  -629.713907    3      1      
iter:   5  06:25:53  -5.08  -4.41  -629.713673    2      1      
iter:   6  06:28:17  -5.43  -4.76  -629.713622    2      1      
iter:   7  06:30:40  -5.75  -5.16  -629.713589    2      1      
iter:   8  06:33:02  -6.12  -5.30  -629.713600    2      1      
iter:   9  06:35:25  -6.44  -5.37  -629.713630    2      1      
iter:  10  06:37:48  -6.68  -5.43  -629.713589    2      1      
iter:  11  06:40:11  -7.02  -5.23  -629.713634    2      1      
iter:  12  06:42:24  -7.30  -5.47  -629.713649    2      1      
iter:  13  06:44:33  -7.56  -5.33  -629.713623    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243443, -43.701007, 0.044329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.263414
Potential:     -419.288286
External:        +0.000000
XC:            -434.489928
Entropy (-ST):   -1.302986
Local:          +12.452669
--------------------------
Free energy:   -630.365116
Extrapolated:  -629.713623

Fermi level: -4.81740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73713    0.06877
  0   316     -4.68927    0.04830
  0   317     -4.61104    0.02504
  0   318     -4.57026    0.01731

  1   315     -4.92032    0.32745
  1   316     -4.91192    0.32007
  1   317     -4.86343    0.27248
  1   318     -4.82979    0.23597



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77064
  1 Mo    0.00000   -0.00767   -3.09259
  2 Mo    0.00000    0.00005    2.37063
  3 O     2.47719    0.00105   -0.42858
  4 O    -2.47719    0.00105   -0.42858
  5 O    -0.00000    0.00341    2.37633
  6 O     0.00000   -0.00052   -3.05694
  7 Mo    0.00000   -0.19251    0.14709
  8 Mo   -0.00000    0.00051   -0.72783
  9 O     2.62588    0.02513   -0.21522
 10 O    -2.62588    0.02513   -0.21522
 11 O    -0.00000    0.00659    2.33978
 12 O    -0.00000    0.01529    0.01766
 13 Mo    0.00000   -0.02247   -0.01651
 14 Mo   -0.00000    0.02516   -0.00134
 15 O     0.00967    0.00209    0.02030
 16 O    -0.00967    0.00209    0.02030
 17 O     0.00000   -0.01748    0.04208
 18 O    -0.00000    0.00480    0.02244
 19 Mo   -0.00000    0.00942    0.03377
 20 Mo   -0.00000    0.17401   -0.10072
 21 O    -0.09888    0.05234    0.11256
 22 O     0.09888    0.05234    0.11256
 23 O     0.00000   -0.04183   -0.00396
 24 O     0.00000   -0.00275    0.76842
 25 Mo   -0.00000    0.00207   -3.09299
 26 Mo    0.00000   -0.00339    2.36270
 27 O     2.47614   -0.00088   -0.42879
 28 O    -2.47614   -0.00088   -0.42879
 29 O    -0.00000    0.00981    2.37104
 30 O     0.00000   -0.00745   -3.02253
 31 Mo   -0.00000    0.20790    0.14663
 32 Mo    0.00000   -0.01309   -0.58676
 33 O     2.62550   -0.02025   -0.21566
 34 O    -2.62550   -0.02025   -0.21566
 35 O    -0.00000    0.06618    2.30592
 36 O     0.00000   -0.00708    0.03162
 37 Mo    0.00000    0.00387    0.01539
 38 Mo    0.00000   -0.00819    0.00504
 39 O    -0.00330   -0.00349    0.01189
 40 O     0.00330   -0.00349    0.01189
 41 O    -0.00000    0.04267   -0.01634
 42 O     0.00000    0.00052   -0.00226
 43 Mo    0.00000   -0.02404   -0.03050
 44 Mo    0.00000   -0.02280   -0.05939
 45 O     0.05776    0.03596   -0.10540
 46 O    -0.05776    0.03596   -0.10540
 47 O     0.00000   -0.00818    0.02038
 48 O    -0.00000    0.00336    0.76797
 49 Mo    0.00000   -0.00127   -3.08466
 50 Mo   -0.00000    0.00308    2.36378
 51 O     2.46531    0.00020   -0.43022
 52 O    -2.46531    0.00020   -0.43022
 53 O     0.00000   -0.00309    2.36985
 54 O    -0.00000    0.00593   -3.02450
 55 Mo   -0.00000    0.00244    0.38531
 56 Mo   -0.00000    0.00827   -0.59132
 57 O     2.61041    0.00289   -0.24381
 58 O    -2.61041    0.00289   -0.24381
 59 O     0.00000   -0.06180    2.31978
 60 O     0.00000   -0.01616    0.01446
 61 Mo    0.00000   -0.02041    0.00492
 62 Mo    0.00000   -0.03133   -0.00380
 63 O     0.00508   -0.01475    0.00083
 64 O    -0.00508   -0.01475    0.00083
 65 O    -0.00000    0.01217   -0.02091
 66 O    -0.00000    0.00267    0.02078
 67 Mo   -0.00000    0.01476    0.00376
 68 Mo    0.00000   -0.05189    0.09022
 69 O     0.00505    0.01191    0.01055
 70 O    -0.00505    0.01191    0.01055
 71 O     0.00000   -0.03508   -0.01222
 72 N     0.00000   -0.08924    0.00060
 73 N     0.00000   -0.18654    0.09573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763628   24.723656    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.331655   25.681277    ( 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  06:49:34  -5.99   +inf  -629.714495    3      1      
iter:   2  06:51:47  -5.39  -3.96  -629.714059    3      1      
iter:   3  06:54:00  -5.57  -3.29  -629.714137    3      1      
iter:   4  06:56:12  -6.09  -4.13  -629.713735    2      1      
iter:   5  06:58:25  -6.73  -5.20  -629.713678    2      1      
iter:   6  07:00:37  -7.06  -5.22  -629.713692    2      1      
iter:   7  07:02:49  -7.41  -5.37  -629.713690    2      1      

Converged after 7 iterations.

Dipole moment: (-59.243468, -43.700734, 0.043723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.236159
Potential:     -419.264183
External:        +0.000000
XC:            -434.485666
Entropy (-ST):   -1.303056
Local:          +12.451528
--------------------------
Free energy:   -630.365218
Extrapolated:  -629.713690

Fermi level: -4.81780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73747    0.06874
  0   316     -4.68978    0.04834
  0   317     -4.61146    0.02505
  0   318     -4.57063    0.01730

  1   315     -4.92075    0.32747
  1   316     -4.91225    0.32001
  1   317     -4.86380    0.27246
  1   318     -4.83026    0.23605



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77079
  1 Mo    0.00000   -0.00766   -3.09231
  2 Mo    0.00000    0.00005    2.37110
  3 O     2.47732    0.00106   -0.42845
  4 O    -2.47732    0.00106   -0.42845
  5 O    -0.00000    0.00341    2.37660
  6 O     0.00000   -0.00052   -3.05710
  7 Mo    0.00000   -0.19249    0.14671
  8 Mo   -0.00000    0.00051   -0.72793
  9 O     2.62583    0.02514   -0.21540
 10 O    -2.62583    0.02514   -0.21540
 11 O    -0.00000    0.00660    2.33896
 12 O    -0.00000    0.01528    0.01700
 13 Mo    0.00000   -0.02233   -0.01752
 14 Mo   -0.00000    0.02516   -0.00205
 15 O     0.00963    0.00213    0.01953
 16 O    -0.00963    0.00213    0.01953
 17 O     0.00000   -0.01733    0.03964
 18 O    -0.00000    0.00478    0.02184
 19 Mo   -0.00000    0.00948    0.03413
 20 Mo   -0.00000    0.17397   -0.09911
 21 O    -0.09866    0.05212    0.11260
 22 O     0.09866    0.05212    0.11260
 23 O     0.00000   -0.04175   -0.00376
 24 O     0.00000   -0.00276    0.76855
 25 Mo   -0.00000    0.00206   -3.09271
 26 Mo    0.00000   -0.00339    2.36315
 27 O     2.47627   -0.00088   -0.42866
 28 O    -2.47627   -0.00088   -0.42866
 29 O    -0.00000    0.00980    2.37132
 30 O     0.00000   -0.00745   -3.02265
 31 Mo   -0.00000    0.20788    0.14625
 32 Mo    0.00000   -0.01311   -0.58689
 33 O     2.62545   -0.02026   -0.21585
 34 O    -2.62545   -0.02026   -0.21585
 35 O    -0.00000    0.06620    2.30490
 36 O     0.00000   -0.00704    0.03082
 37 Mo    0.00000    0.00372    0.01434
 38 Mo    0.00000   -0.00815    0.00431
 39 O    -0.00333   -0.00353    0.01111
 40 O     0.00333   -0.00353    0.01111
 41 O    -0.00000    0.04276   -0.01704
 42 O     0.00000    0.00055   -0.00270
 43 Mo    0.00000   -0.02402   -0.02991
 44 Mo    0.00000   -0.02312   -0.05853
 45 O     0.05780    0.03622   -0.10499
 46 O    -0.05780    0.03622   -0.10499
 47 O     0.00000   -0.00814    0.02068
 48 O    -0.00000    0.00337    0.76811
 49 Mo    0.00000   -0.00127   -3.08438
 50 Mo   -0.00000    0.00308    2.36423
 51 O     2.46544    0.00020   -0.43008
 52 O    -2.46544    0.00020   -0.43008
 53 O     0.00000   -0.00307    2.37012
 54 O    -0.00000    0.00592   -3.02463
 55 Mo   -0.00000    0.00245    0.38495
 56 Mo   -0.00000    0.00829   -0.59144
 57 O     2.61038    0.00289   -0.24401
 58 O    -2.61038    0.00289   -0.24401
 59 O     0.00000   -0.06182    2.31876
 60 O     0.00000   -0.01619    0.01367
 61 Mo    0.00000   -0.02039    0.00391
 62 Mo    0.00000   -0.03135   -0.00452
 63 O     0.00517   -0.01474   -0.00001
 64 O    -0.00517   -0.01474   -0.00001
 65 O    -0.00000    0.01208   -0.02148
 66 O    -0.00000    0.00268    0.02034
 67 Mo   -0.00000    0.01468    0.00437
 68 Mo    0.00000   -0.05191    0.09072
 69 O     0.00502    0.01190    0.01083
 70 O    -0.00502    0.01190    0.01083
 71 O     0.00000   -0.03517   -0.01200
 72 N     0.00000   -0.08395    0.02087
 73 N     0.00000   -0.19436    0.09596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763645   24.723663    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332125   25.681209    ( 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  07:17:18  -5.57   +inf  -629.720010    3      1      
iter:   2  07:19:31  -4.19  -3.36  -629.779915    3      1      
iter:   3  07:21:44  -4.30  -2.64  -629.713782    3      1      
iter:   4  07:23:56  -5.03  -4.21  -629.713808    2      1      
iter:   5  07:26:09  -5.55  -4.59  -629.713682    2      1      
iter:   6  07:28:22  -5.92  -4.95  -629.713574    2      1      
iter:   7  07:30:36  -6.27  -5.21  -629.713598    2      1      
iter:   8  07:32:44  -6.66  -5.36  -629.713573    2      1      
iter:   9  07:34:52  -6.87  -5.15  -629.713646    2      1      
iter:  10  07:37:00  -7.30  -5.30  -629.713603    2      1      
iter:  11  07:39:09  -7.51  -5.38  -629.713615    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243461, -43.700674, 0.043805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.214131
Potential:     -419.247823
External:        +0.000000
XC:            -434.480518
Entropy (-ST):   -1.303004
Local:          +12.452097
--------------------------
Free energy:   -630.365118
Extrapolated:  -629.713615

Fermi level: -4.81780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73752    0.06876
  0   316     -4.68968    0.04830
  0   317     -4.61143    0.02504
  0   318     -4.57061    0.01730

  1   315     -4.92070    0.32743
  1   316     -4.91234    0.32008
  1   317     -4.86383    0.27248
  1   318     -4.83020    0.23598



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77083
  1 Mo    0.00000   -0.00766   -3.09273
  2 Mo    0.00000    0.00005    2.37063
  3 O     2.47705    0.00105   -0.42874
  4 O    -2.47705    0.00105   -0.42874
  5 O    -0.00000    0.00341    2.37616
  6 O     0.00000   -0.00052   -3.05741
  7 Mo    0.00000   -0.19251    0.14658
  8 Mo   -0.00000    0.00051   -0.72819
  9 O     2.62577    0.02512   -0.21554
 10 O    -2.62577    0.02512   -0.21554
 11 O    -0.00000    0.00660    2.33906
 12 O    -0.00000    0.01527    0.01716
 13 Mo    0.00000   -0.02238   -0.01713
 14 Mo   -0.00000    0.02516   -0.00203
 15 O     0.00974    0.00213    0.01991
 16 O    -0.00974    0.00213    0.01991
 17 O     0.00000   -0.01714    0.04057
 18 O    -0.00000    0.00479    0.02229
 19 Mo   -0.00000    0.00932    0.03378
 20 Mo   -0.00000    0.17318   -0.09941
 21 O    -0.09864    0.05212    0.11208
 22 O     0.09864    0.05212    0.11208
 23 O     0.00000   -0.04189   -0.00392
 24 O     0.00000   -0.00276    0.76860
 25 Mo   -0.00000    0.00206   -3.09314
 26 Mo    0.00000   -0.00339    2.36270
 27 O     2.47600   -0.00088   -0.42896
 28 O    -2.47600   -0.00088   -0.42896
 29 O    -0.00000    0.00979    2.37088
 30 O     0.00000   -0.00742   -3.02295
 31 Mo   -0.00000    0.20790    0.14612
 32 Mo    0.00000   -0.01309   -0.58712
 33 O     2.62539   -0.02025   -0.21598
 34 O    -2.62539   -0.02025   -0.21598
 35 O    -0.00000    0.06620    2.30508
 36 O     0.00000   -0.00703    0.03107
 37 Mo    0.00000    0.00383    0.01462
 38 Mo    0.00000   -0.00814    0.00425
 39 O    -0.00322   -0.00352    0.01150
 40 O     0.00322   -0.00352    0.01150
 41 O    -0.00000    0.04277   -0.01667
 42 O     0.00000    0.00056   -0.00241
 43 Mo    0.00000   -0.02387   -0.03050
 44 Mo    0.00000   -0.02303   -0.05891
 45 O     0.05808    0.03620   -0.10596
 46 O    -0.05808    0.03620   -0.10596
 47 O     0.00000   -0.00812    0.02014
 48 O    -0.00000    0.00337    0.76815
 49 Mo    0.00000   -0.00127   -3.08479
 50 Mo   -0.00000    0.00308    2.36378
 51 O     2.46517    0.00020   -0.43038
 52 O    -2.46517    0.00020   -0.43038
 53 O     0.00000   -0.00308    2.36969
 54 O    -0.00000    0.00589   -3.02492
 55 Mo   -0.00000    0.00245    0.38484
 56 Mo   -0.00000    0.00827   -0.59168
 57 O     2.61031    0.00289   -0.24412
 58 O    -2.61031    0.00289   -0.24412
 59 O     0.00000   -0.06183    2.31894
 60 O     0.00000   -0.01617    0.01396
 61 Mo    0.00000   -0.02041    0.00408
 62 Mo    0.00000   -0.03138   -0.00462
 63 O     0.00529   -0.01475    0.00043
 64 O    -0.00529   -0.01475    0.00043
 65 O    -0.00000    0.01208   -0.02130
 66 O    -0.00000    0.00266    0.02066
 67 Mo   -0.00000    0.01468    0.00387
 68 Mo    0.00000   -0.05197    0.09037
 69 O     0.00522    0.01195    0.01033
 70 O    -0.00522    0.01195    0.01033
 71 O     0.00000   -0.03506   -0.01241
 72 N     0.00000   -0.06850    0.03543
 73 N     0.00000   -0.20053    0.06597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763921   24.724019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332550   25.681336    ( 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  07:53:43  -6.01   +inf  -629.713413    2      1      
iter:   2  07:56:07  -6.22  -4.47  -629.714765    3      1      
iter:   3  07:58:31  -6.43  -3.87  -629.713314    2      1      
iter:   4  08:00:55  -6.97  -4.48  -629.713521    2      1      
iter:   5  08:03:18  -7.45  -5.28  -629.713567    2      1      

Converged after 5 iterations.

Dipole moment: (-59.243458, -43.700486, 0.043749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.233111
Potential:     -419.265127
External:        +0.000000
XC:            -434.483405
Entropy (-ST):   -1.302932
Local:          +12.453319
--------------------------
Free energy:   -630.365033
Extrapolated:  -629.713567

Fermi level: -4.81797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73774    0.06879
  0   316     -4.68977    0.04827
  0   317     -4.61160    0.02504
  0   318     -4.57076    0.01730

  1   315     -4.92082    0.32738
  1   316     -4.91257    0.32013
  1   317     -4.86404    0.27252
  1   318     -4.83030    0.23590



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77067
  1 Mo    0.00000   -0.00766   -3.09275
  2 Mo    0.00000    0.00005    2.37021
  3 O     2.47699    0.00106   -0.42877
  4 O    -2.47699    0.00106   -0.42877
  5 O    -0.00000    0.00341    2.37604
  6 O     0.00000   -0.00052   -3.05749
  7 Mo    0.00000   -0.19254    0.14704
  8 Mo   -0.00000    0.00052   -0.72796
  9 O     2.62586    0.02512   -0.21531
 10 O    -2.62586    0.02512   -0.21531
 11 O    -0.00000    0.00660    2.33986
 12 O    -0.00000    0.01527    0.01788
 13 Mo    0.00000   -0.02244   -0.01649
 14 Mo   -0.00000    0.02517   -0.00137
 15 O     0.00981    0.00216    0.02076
 16 O    -0.00981    0.00216    0.02076
 17 O     0.00000   -0.01746    0.04293
 18 O    -0.00000    0.00478    0.02254
 19 Mo   -0.00000    0.00930    0.03354
 20 Mo   -0.00000    0.17414   -0.10090
 21 O    -0.09872    0.05237    0.11194
 22 O     0.09872    0.05237    0.11194
 23 O     0.00000   -0.04191   -0.00460
 24 O     0.00000   -0.00276    0.76843
 25 Mo   -0.00000    0.00206   -3.09315
 26 Mo    0.00000   -0.00340    2.36229
 27 O     2.47594   -0.00089   -0.42898
 28 O    -2.47594   -0.00089   -0.42898
 29 O    -0.00000    0.00979    2.37079
 30 O     0.00000   -0.00743   -3.02303
 31 Mo   -0.00000    0.20793    0.14659
 32 Mo    0.00000   -0.01307   -0.58686
 33 O     2.62548   -0.02024   -0.21575
 34 O    -2.62548   -0.02024   -0.21575
 35 O    -0.00000    0.06619    2.30585
 36 O     0.00000   -0.00710    0.03183
 37 Mo    0.00000    0.00383    0.01533
 38 Mo    0.00000   -0.00816    0.00481
 39 O    -0.00317   -0.00354    0.01234
 40 O     0.00317   -0.00354    0.01234
 41 O    -0.00000    0.04272   -0.01616
 42 O     0.00000    0.00065   -0.00173
 43 Mo    0.00000   -0.02395   -0.03064
 44 Mo    0.00000   -0.02280   -0.05923
 45 O     0.05791    0.03586   -0.10624
 46 O    -0.05791    0.03586   -0.10624
 47 O     0.00000   -0.00791    0.01956
 48 O    -0.00000    0.00337    0.76799
 49 Mo    0.00000   -0.00127   -3.08480
 50 Mo   -0.00000    0.00309    2.36337
 51 O     2.46511    0.00020   -0.43040
 52 O    -2.46511    0.00020   -0.43040
 53 O     0.00000   -0.00307    2.36960
 54 O    -0.00000    0.00590   -3.02501
 55 Mo   -0.00000    0.00245    0.38528
 56 Mo   -0.00000    0.00825   -0.59142
 57 O     2.61038    0.00289   -0.24390
 58 O    -2.61038    0.00289   -0.24390
 59 O     0.00000   -0.06182    2.31968
 60 O     0.00000   -0.01612    0.01469
 61 Mo    0.00000   -0.02042    0.00493
 62 Mo    0.00000   -0.03137   -0.00400
 63 O     0.00545   -0.01476    0.00130
 64 O    -0.00545   -0.01476    0.00130
 65 O    -0.00000    0.01214   -0.02073
 66 O    -0.00000    0.00258    0.02133
 67 Mo   -0.00000    0.01474    0.00337
 68 Mo    0.00000   -0.05220    0.08976
 69 O     0.00550    0.01200    0.01001
 70 O    -0.00550    0.01200    0.01001
 71 O     0.00000   -0.03525   -0.01295
 72 N     0.00000   -0.06863    0.03071
 73 N     0.00000   -0.20585    0.05582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.764204   24.724745    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332753   25.681280    ( 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  08:29:33  -5.27   +inf  -629.714376    3      1      
iter:   2  08:32:07  -3.99  -3.26  -629.865452    3      1      
iter:   3  08:34:39  -4.11  -2.55  -629.713500    3      1      
iter:   4  08:37:11  -4.83  -4.09  -629.713528    2      1      
iter:   5  08:39:44  -5.37  -4.48  -629.713522    2      1      
iter:   6  08:42:17  -5.72  -4.65  -629.713629    2      1      
iter:   7  08:44:48  -5.97  -4.59  -629.713540    2      1      
iter:   8  08:47:15  -6.39  -4.81  -629.713571    2      1      
iter:   9  08:49:29  -6.65  -4.80  -629.713481    2      1      
iter:  10  08:51:43  -6.98  -5.23  -629.713489    2      1      
iter:  11  08:53:57  -7.17  -5.26  -629.713455    2      1      
iter:  12  08:56:10  -7.51  -5.30  -629.713490    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243437, -43.701488, 0.045403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.353579
Potential:     -419.362083
External:        +0.000000
XC:            -434.506334
Entropy (-ST):   -1.302922
Local:          +12.452809
--------------------------
Free energy:   -630.364951
Extrapolated:  -629.713490

Fermi level: -4.81631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73601    0.06876
  0   316     -4.68813    0.04828
  0   317     -4.60993    0.02504
  0   318     -4.56899    0.01728

  1   315     -4.91911    0.32735
  1   316     -4.91087    0.32010
  1   317     -4.86238    0.27253
  1   318     -4.82866    0.23593



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77073
  1 Mo    0.00000   -0.00766   -3.09226
  2 Mo    0.00000    0.00005    2.37091
  3 O     2.47712    0.00105   -0.42851
  4 O    -2.47712    0.00105   -0.42851
  5 O    -0.00000    0.00341    2.37650
  6 O     0.00000   -0.00052   -3.05675
  7 Mo    0.00000   -0.19251    0.14673
  8 Mo   -0.00000    0.00051   -0.72810
  9 O     2.62574    0.02514   -0.21535
 10 O    -2.62574    0.02514   -0.21535
 11 O    -0.00000    0.00660    2.33974
 12 O    -0.00000    0.01528    0.01774
 13 Mo    0.00000   -0.02254   -0.01722
 14 Mo   -0.00000    0.02516   -0.00177
 15 O     0.00965    0.00216    0.02009
 16 O    -0.00965    0.00216    0.02009
 17 O     0.00000   -0.01749    0.04384
 18 O    -0.00000    0.00478    0.02226
 19 Mo   -0.00000    0.00956    0.03294
 20 Mo   -0.00000    0.17291   -0.10582
 21 O    -0.09902    0.05291    0.11281
 22 O     0.09902    0.05291    0.11281
 23 O     0.00000   -0.04185   -0.00373
 24 O     0.00000   -0.00274    0.76850
 25 Mo   -0.00000    0.00206   -3.09266
 26 Mo    0.00000   -0.00340    2.36297
 27 O     2.47607   -0.00088   -0.42872
 28 O    -2.47607   -0.00088   -0.42872
 29 O    -0.00000    0.00980    2.37123
 30 O     0.00000   -0.00745   -3.02234
 31 Mo   -0.00000    0.20790    0.14628
 32 Mo    0.00000   -0.01310   -0.58700
 33 O     2.62536   -0.02027   -0.21579
 34 O    -2.62536   -0.02027   -0.21579
 35 O    -0.00000    0.06618    2.30570
 36 O     0.00000   -0.00715    0.03167
 37 Mo   -0.00000    0.00404    0.01449
 38 Mo    0.00000   -0.00818    0.00447
 39 O    -0.00333   -0.00355    0.01168
 40 O     0.00333   -0.00355    0.01168
 41 O    -0.00000    0.04253   -0.01686
 42 O     0.00000    0.00040   -0.00194
 43 Mo    0.00000   -0.02430   -0.03147
 44 Mo    0.00000   -0.02198   -0.06066
 45 O     0.05725    0.03518   -0.10502
 46 O    -0.05725    0.03518   -0.10502
 47 O     0.00000   -0.00867    0.02057
 48 O    -0.00000    0.00336    0.76806
 49 Mo    0.00000   -0.00127   -3.08433
 50 Mo   -0.00000    0.00309    2.36406
 51 O     2.46524    0.00020   -0.43014
 52 O    -2.46524    0.00020   -0.43014
 53 O     0.00000   -0.00308    2.37003
 54 O    -0.00000    0.00592   -3.02432
 55 Mo   -0.00000    0.00244    0.38500
 56 Mo   -0.00000    0.00828   -0.59156
 57 O     2.61027    0.00289   -0.24395
 58 O    -2.61027    0.00289   -0.24395
 59 O     0.00000   -0.06180    2.31954
 60 O     0.00000   -0.01609    0.01451
 61 Mo    0.00000   -0.02044    0.00456
 62 Mo    0.00000   -0.03133   -0.00424
 63 O     0.00510   -0.01476    0.00056
 64 O    -0.00510   -0.01476    0.00056
 65 O    -0.00000    0.01225   -0.02151
 66 O    -0.00000    0.00278    0.02099
 67 Mo   -0.00000    0.01489    0.00232
 68 Mo    0.00000   -0.05192    0.08981
 69 O     0.00537    0.01194    0.01068
 70 O    -0.00537    0.01194    0.01068
 71 O     0.00000   -0.03463   -0.01198
 72 N     0.00000   -0.11192   -0.05299
 73 N     0.00000   -0.15890    0.15039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.764081   24.724432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332772   25.681337    ( 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  09:05:36  -5.61   +inf  -629.712989    2      1      
iter:   2  09:07:54  -4.50  -3.49  -629.765813    3      1      
iter:   3  09:10:14  -4.68  -2.80  -629.713581    3      1      
iter:   4  09:12:32  -5.27  -4.05  -629.713551    3      1      
iter:   5  09:14:51  -5.77  -4.70  -629.713351    2      1      
iter:   6  09:17:10  -6.17  -4.73  -629.713422    2      1      
iter:   7  09:19:25  -6.49  -5.00  -629.713401    2      1      
iter:   8  09:21:41  -6.92  -4.88  -629.713476    2      1      
iter:   9  09:23:56  -7.23  -5.24  -629.713469    2      1      
iter:  10  09:26:11  -7.59  -5.21  -629.713510    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243474, -43.701397, 0.045011) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.268216
Potential:     -419.290067
External:        +0.000000
XC:            -434.491808
Entropy (-ST):   -1.302940
Local:          +12.451619
--------------------------
Free energy:   -630.364979
Extrapolated:  -629.713510

Fermi level: -4.81676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73647    0.06876
  0   316     -4.68860    0.04828
  0   317     -4.61040    0.02504
  0   318     -4.56948    0.01728

  1   315     -4.91959    0.32737
  1   316     -4.91134    0.32012
  1   317     -4.86283    0.27252
  1   318     -4.82912    0.23594



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77074
  1 Mo    0.00000   -0.00766   -3.09239
  2 Mo    0.00000    0.00005    2.37063
  3 O     2.47707    0.00105   -0.42853
  4 O    -2.47707    0.00105   -0.42853
  5 O    -0.00000    0.00341    2.37638
  6 O     0.00000   -0.00052   -3.05697
  7 Mo    0.00000   -0.19253    0.14706
  8 Mo   -0.00000    0.00051   -0.72784
  9 O     2.62577    0.02513   -0.21519
 10 O    -2.62577    0.02513   -0.21519
 11 O    -0.00000    0.00659    2.33980
 12 O    -0.00000    0.01527    0.01768
 13 Mo    0.00000   -0.02251   -0.01680
 14 Mo   -0.00000    0.02515   -0.00147
 15 O     0.00969    0.00216    0.02037
 16 O    -0.00969    0.00216    0.02037
 17 O     0.00000   -0.01736    0.04222
 18 O    -0.00000    0.00479    0.02222
 19 Mo   -0.00000    0.00914    0.03329
 20 Mo   -0.00000    0.17373   -0.10142
 21 O    -0.09893    0.05271    0.11250
 22 O     0.09893    0.05271    0.11250
 23 O     0.00000   -0.04171   -0.00313
 24 O     0.00000   -0.00275    0.76851
 25 Mo   -0.00000    0.00206   -3.09279
 26 Mo    0.00000   -0.00340    2.36272
 27 O     2.47601   -0.00088   -0.42874
 28 O    -2.47601   -0.00088   -0.42874
 29 O    -0.00000    0.00979    2.37110
 30 O     0.00000   -0.00744   -3.02255
 31 Mo   -0.00000    0.20791    0.14660
 32 Mo    0.00000   -0.01309   -0.58676
 33 O     2.62539   -0.02026   -0.21564
 34 O    -2.62539   -0.02026   -0.21564
 35 O    -0.00000    0.06618    2.30566
 36 O     0.00000   -0.00711    0.03170
 37 Mo    0.00000    0.00401    0.01495
 38 Mo    0.00000   -0.00822    0.00486
 39 O    -0.00328   -0.00356    0.01197
 40 O     0.00328   -0.00356    0.01197
 41 O    -0.00000    0.04258   -0.01667
 42 O     0.00000    0.00050   -0.00201
 43 Mo    0.00000   -0.02375   -0.03082
 44 Mo    0.00000   -0.02288   -0.05841
 45 O     0.05750    0.03552   -0.10497
 46 O    -0.05750    0.03552   -0.10497
 47 O     0.00000   -0.00848    0.02068
 48 O    -0.00000    0.00337    0.76806
 49 Mo    0.00000   -0.00127   -3.08445
 50 Mo   -0.00000    0.00309    2.36380
 51 O     2.46519    0.00020   -0.43016
 52 O    -2.46519    0.00020   -0.43016
 53 O     0.00000   -0.00307    2.36990
 54 O    -0.00000    0.00591   -3.02453
 55 Mo   -0.00000    0.00245    0.38526
 56 Mo   -0.00000    0.00827   -0.59133
 57 O     2.61029    0.00289   -0.24379
 58 O    -2.61029    0.00289   -0.24379
 59 O     0.00000   -0.06180    2.31952
 60 O     0.00000   -0.01611    0.01457
 61 Mo    0.00000   -0.02044    0.00479
 62 Mo    0.00000   -0.03129   -0.00394
 63 O     0.00527   -0.01475    0.00090
 64 O    -0.00527   -0.01475    0.00090
 65 O    -0.00000    0.01220   -0.02118
 66 O    -0.00000    0.00271    0.02098
 67 Mo   -0.00000    0.01479    0.00299
 68 Mo    0.00000   -0.05193    0.09074
 69 O     0.00542    0.01189    0.01028
 70 O    -0.00542    0.01189    0.01028
 71 O     0.00000   -0.03489   -0.01206
 72 N     0.00000   -0.09873   -0.02482
 73 N     0.00000   -0.17741    0.12177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.763908   24.723741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332581   25.681404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:18  -5.54   +inf  -629.712697    3      1      
iter:   2  09:47:38  -4.99  -3.74  -629.732019    3      1      
iter:   3  09:49:57  -5.11  -3.06  -629.713611    3      1      
iter:   4  09:52:16  -5.64  -4.45  -629.713431    2      1      
iter:   5  09:54:33  -6.15  -4.47  -629.713335    2      1      
iter:   6  09:56:51  -6.38  -4.59  -629.713464    2      1      
iter:   7  09:59:10  -6.64  -4.87  -629.713398    2      1      
iter:   8  10:01:28  -7.05  -4.73  -629.713493    2      1      
iter:   9  10:03:47  -7.50  -5.22  -629.713497    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243495, -43.700722, 0.043739) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.154984
Potential:     -419.196837
External:        +0.000000
XC:            -434.471030
Entropy (-ST):   -1.303044
Local:          +12.450909
--------------------------
Free energy:   -630.365019
Extrapolated:  -629.713497

Fermi level: -4.81794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73765    0.06875
  0   316     -4.68986    0.04831
  0   317     -4.61158    0.02504
  0   318     -4.57077    0.01730

  1   315     -4.92086    0.32745
  1   316     -4.91245    0.32005
  1   317     -4.86394    0.27244
  1   318     -4.83038    0.23602



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77074
  1 Mo    0.00000   -0.00767   -3.09239
  2 Mo    0.00000    0.00005    2.37057
  3 O     2.47725    0.00105   -0.42850
  4 O    -2.47725    0.00105   -0.42850
  5 O    -0.00000    0.00341    2.37649
  6 O     0.00000   -0.00052   -3.05690
  7 Mo    0.00000   -0.19252    0.14723
  8 Mo   -0.00000    0.00051   -0.72765
  9 O     2.62583    0.02511   -0.21511
 10 O    -2.62583    0.02511   -0.21511
 11 O    -0.00000    0.00660    2.33962
 12 O    -0.00000    0.01528    0.01770
 13 Mo    0.00000   -0.02234   -0.01649
 14 Mo   -0.00000    0.02517   -0.00112
 15 O     0.00971    0.00211    0.02042
 16 O    -0.00971    0.00211    0.02042
 17 O     0.00000   -0.01725    0.03953
 18 O    -0.00000    0.00478    0.02237
 19 Mo   -0.00000    0.00942    0.03408
 20 Mo   -0.00000    0.17464   -0.09547
 21 O    -0.09864    0.05208    0.11267
 22 O     0.09864    0.05208    0.11267
 23 O     0.00000   -0.04175   -0.00392
 24 O     0.00000   -0.00276    0.76850
 25 Mo   -0.00000    0.00207   -3.09279
 26 Mo    0.00000   -0.00339    2.36263
 27 O     2.47620   -0.00088   -0.42871
 28 O    -2.47620   -0.00088   -0.42871
 29 O    -0.00000    0.00980    2.37125
 30 O     0.00000   -0.00745   -3.02246
 31 Mo   -0.00000    0.20790    0.14678
 32 Mo    0.00000   -0.01310   -0.58664
 33 O     2.62545   -0.02023   -0.21555
 34 O    -2.62545   -0.02023   -0.21555
 35 O    -0.00000    0.06617    2.30568
 36 O     0.00000   -0.00704    0.03156
 37 Mo    0.00000    0.00376    0.01536
 38 Mo    0.00000   -0.00821    0.00528
 39 O    -0.00326   -0.00350    0.01199
 40 O     0.00326   -0.00350    0.01199
 41 O    -0.00000    0.04284   -0.01655
 42 O     0.00000    0.00055   -0.00242
 43 Mo    0.00000   -0.02392   -0.02998
 44 Mo    0.00000   -0.02363   -0.05709
 45 O     0.05809    0.03628   -0.10512
 46 O    -0.05809    0.03628   -0.10512
 47 O     0.00000   -0.00815    0.02041
 48 O    -0.00000    0.00337    0.76806
 49 Mo    0.00000   -0.00128   -3.08445
 50 Mo   -0.00000    0.00308    2.36371
 51 O     2.46538    0.00020   -0.43013
 52 O    -2.46538    0.00020   -0.43013
 53 O     0.00000   -0.00308    2.37006
 54 O    -0.00000    0.00592   -3.02443
 55 Mo   -0.00000    0.00245    0.38546
 56 Mo   -0.00000    0.00828   -0.59122
 57 O     2.61035    0.00289   -0.24370
 58 O    -2.61035    0.00289   -0.24370
 59 O     0.00000   -0.06179    2.31954
 60 O     0.00000   -0.01616    0.01440
 61 Mo    0.00000   -0.02044    0.00499
 62 Mo    0.00000   -0.03131   -0.00361
 63 O     0.00519   -0.01474    0.00090
 64 O    -0.00519   -0.01474    0.00090
 65 O    -0.00000    0.01198   -0.02093
 66 O    -0.00000    0.00268    0.02072
 67 Mo   -0.00000    0.01472    0.00418
 68 Mo    0.00000   -0.05194    0.09145
 69 O     0.00497    0.01191    0.01066
 70 O    -0.00497    0.01191    0.01066
 71 O     0.00000   -0.03518   -0.01234
 72 N     0.00000   -0.06436    0.04306
 73 N     0.00000   -0.21369    0.06034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.764091   24.724110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.332823   25.681430    ( 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  10:13:05  -5.91   +inf  -629.714883    3      1      
iter:   2  10:15:38  -5.19  -3.87  -629.715102    2      1      
iter:   3  10:18:11  -5.28  -3.18  -629.713615    3      1      
iter:   4  10:20:43  -6.07  -4.46  -629.713471    2      1      
iter:   5  10:23:15  -6.42  -4.82  -629.713568    2      1      
iter:   6  10:25:47  -6.75  -4.89  -629.713505    2      1      
iter:   7  10:28:18  -7.05  -5.17  -629.713544    2      1      
iter:   8  10:30:50  -7.56  -4.99  -629.713481    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243436, -43.700415, 0.043812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.244927
Potential:     -419.276519
External:        +0.000000
XC:            -434.483378
Entropy (-ST):   -1.302987
Local:          +12.452984
--------------------------
Free energy:   -630.364974
Extrapolated:  -629.713481

Fermi level: -4.81774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73745    0.06876
  0   316     -4.68963    0.04830
  0   317     -4.61139    0.02504
  0   318     -4.57052    0.01730

  1   315     -4.92063    0.32742
  1   316     -4.91228    0.32008
  1   317     -4.86380    0.27251
  1   318     -4.83014    0.23598



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77082
  1 Mo    0.00000   -0.00766   -3.09269
  2 Mo    0.00000    0.00005    2.37080
  3 O     2.47714    0.00106   -0.42878
  4 O    -2.47714    0.00106   -0.42878
  5 O    -0.00000    0.00342    2.37606
  6 O     0.00000   -0.00051   -3.05752
  7 Mo    0.00000   -0.19254    0.14657
  8 Mo   -0.00000    0.00051   -0.72830
  9 O     2.62582    0.02514   -0.21563
 10 O    -2.62582    0.02514   -0.21563
 11 O    -0.00000    0.00659    2.33921
 12 O    -0.00000    0.01525    0.01705
 13 Mo    0.00000   -0.02260   -0.01696
 14 Mo   -0.00000    0.02515   -0.00181
 15 O     0.00967    0.00215    0.02002
 16 O    -0.00967    0.00215    0.02002
 17 O     0.00000   -0.01731    0.04348
 18 O    -0.00000    0.00485    0.02234
 19 Mo   -0.00000    0.00947    0.03310
 20 Mo   -0.00000    0.17330   -0.10387
 21 O    -0.09900    0.05249    0.11156
 22 O     0.09900    0.05249    0.11156
 23 O     0.00000   -0.04201   -0.00489
 24 O     0.00000   -0.00275    0.76858
 25 Mo   -0.00000    0.00206   -3.09309
 26 Mo    0.00000   -0.00339    2.36288
 27 O     2.47609   -0.00088   -0.42899
 28 O    -2.47609   -0.00088   -0.42899
 29 O    -0.00000    0.00979    2.37074
 30 O     0.00000   -0.00743   -3.02303
 31 Mo   -0.00000    0.20793    0.14611
 32 Mo    0.00000   -0.01309   -0.58717
 33 O     2.62543   -0.02026   -0.21608
 34 O    -2.62543   -0.02026   -0.21608
 35 O    -0.00000    0.06621    2.30520
 36 O     0.00000   -0.00706    0.03114
 37 Mo    0.00000    0.00400    0.01484
 38 Mo    0.00000   -0.00817    0.00440
 39 O    -0.00329   -0.00355    0.01163
 40 O     0.00329   -0.00355    0.01163
 41 O    -0.00000    0.04265   -0.01613
 42 O     0.00000    0.00055   -0.00192
 43 Mo    0.00000   -0.02405   -0.03141
 44 Mo    0.00000   -0.02261   -0.06127
 45 O     0.05794    0.03585   -0.10696
 46 O    -0.05794    0.03585   -0.10696
 47 O     0.00000   -0.00781    0.01942
 48 O    -0.00000    0.00337    0.76814
 49 Mo    0.00000   -0.00128   -3.08476
 50 Mo   -0.00000    0.00308    2.36395
 51 O     2.46526    0.00020   -0.43042
 52 O    -2.46526    0.00020   -0.43042
 53 O     0.00000   -0.00307    2.36953
 54 O    -0.00000    0.00589   -3.02502
 55 Mo   -0.00000    0.00244    0.38482
 56 Mo   -0.00000    0.00826   -0.59171
 57 O     2.61037    0.00288   -0.24421
 58 O    -2.61037    0.00288   -0.24421
 59 O     0.00000   -0.06183    2.31906
 60 O     0.00000   -0.01616    0.01405
 61 Mo    0.00000   -0.02039    0.00433
 62 Mo    0.00000   -0.03133   -0.00444
 63 O     0.00537   -0.01474    0.00057
 64 O    -0.00537   -0.01474    0.00057
 65 O    -0.00000    0.01225   -0.02108
 66 O    -0.00000    0.00263    0.02104
 67 Mo   -0.00000    0.01467    0.00291
 68 Mo    0.00000   -0.05193    0.08867
 69 O     0.00550    0.01198    0.00996
 70 O    -0.00550    0.01198    0.00996
 71 O     0.00000   -0.03527   -0.01296
 72 N     0.00000   -0.06159    0.04383
 73 N     0.00000   -0.21315    0.05216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.775009   24.746504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.347201   25.682859    ( 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  10:54:21  -2.56   +inf  -630.039730    4      1      
iter:   2  10:56:55  -2.20  -2.36  -636.550755    4      1      
iter:   3  10:59:28  -2.61  -1.68  -629.728645    3      1      
iter:   4  11:01:59  -3.37  -2.94  -629.727748    2      1      
iter:   5  11:04:17  -3.73  -3.02  -629.712465    3      1      
iter:   6  11:06:35  -3.81  -3.28  -629.705708    3      1      
iter:   7  11:08:53  -3.73  -3.26  -629.698687    3      1      
iter:   8  11:11:11  -4.03  -3.38  -629.695069    3      1      
iter:   9  11:13:30  -4.43  -3.72  -629.695002    3      1      
iter:  10  11:15:48  -4.67  -3.73  -629.692935    3      1      
iter:  11  11:18:07  -5.06  -3.57  -629.693452    2      1      
iter:  12  11:20:25  -5.32  -3.89  -629.693486    3      1      
iter:  13  11:22:43  -5.31  -3.84  -629.693101    2      1      
iter:  14  11:25:00  -5.46  -3.97  -629.693993    3      1      
iter:  15  11:27:19  -5.82  -4.13  -629.694023    2      1      
iter:  16  11:29:36  -6.04  -4.18  -629.693958    2      1      
iter:  17  11:31:54  -6.22  -4.31  -629.693418    2      1      
iter:  18  11:34:12  -6.48  -4.43  -629.693504    2      1      
iter:  19  11:36:31  -7.14  -4.58  -629.693691    2      1      
iter:  20  11:38:44  -7.18  -4.65  -629.693483    2      1      
iter:  21  11:40:58  -7.15  -4.68  -629.693563    2      1      
iter:  22  11:43:11  -7.35  -4.97  -629.693592    2      1      
iter:  23  11:45:24  -7.59  -5.15  -629.693606    2      1      

Converged after 23 iterations.

Dipole moment: (-59.243321, -43.721595, 0.074859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +214.777373
Potential:     -421.306312
External:        +0.000000
XC:            -434.967827
Entropy (-ST):   -1.301789
Local:          +12.454055
--------------------------
Free energy:   -630.344500
Extrapolated:  -629.693606

Fermi level: -4.78803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.70797    0.06887
  0   316     -4.65980    0.04826
  0   317     -4.58199    0.02511
  0   318     -4.54086    0.01730

  1   315     -4.89090    0.32741
  1   316     -4.88249    0.32002
  1   317     -4.83462    0.27308
  1   318     -4.80003    0.23554



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76952
  1 Mo    0.00000   -0.00759   -3.09177
  2 Mo    0.00000    0.00004    2.37085
  3 O     2.47713    0.00105   -0.42874
  4 O    -2.47713    0.00105   -0.42874
  5 O    -0.00000    0.00342    2.37727
  6 O     0.00000   -0.00058   -3.05694
  7 Mo    0.00000   -0.19251    0.14629
  8 Mo   -0.00000    0.00051   -0.73015
  9 O     2.62612    0.02533   -0.21542
 10 O    -2.62612    0.02533   -0.21542
 11 O    -0.00000    0.00663    2.34032
 12 O    -0.00000    0.01528    0.01894
 13 Mo    0.00000   -0.02814   -0.02287
 14 Mo   -0.00000    0.02516   -0.00344
 15 O     0.00951    0.00308    0.02155
 16 O    -0.00951    0.00308    0.02155
 17 O     0.00000   -0.02250    0.09755
 18 O    -0.00000    0.00475    0.02184
 19 Mo    0.00000    0.00785    0.02126
 20 Mo   -0.00000    0.17151   -0.21100
 21 O    -0.10719    0.06671    0.12722
 22 O     0.10719    0.06671    0.12722
 23 O     0.00000   -0.03893    0.01617
 24 O     0.00000   -0.00264    0.76725
 25 Mo   -0.00000    0.00192   -3.09219
 26 Mo    0.00000   -0.00341    2.36311
 27 O     2.47607   -0.00086   -0.42894
 28 O    -2.47607   -0.00086   -0.42894
 29 O    -0.00000    0.00977    2.37145
 30 O     0.00000   -0.00729   -3.02259
 31 Mo   -0.00000    0.20794    0.14582
 32 Mo    0.00000   -0.01314   -0.58843
 33 O     2.62578   -0.02047   -0.21586
 34 O    -2.62578   -0.02047   -0.21586
 35 O    -0.00000    0.06621    2.30507
 36 O     0.00000   -0.00865    0.03337
 37 Mo   -0.00000    0.01148    0.00745
 38 Mo    0.00000   -0.00815    0.00262
 39 O    -0.00356   -0.00447    0.01323
 40 O     0.00356   -0.00447    0.01323
 41 O    -0.00000    0.03823   -0.01971
 42 O     0.00000   -0.00135    0.00265
 43 Mo    0.00000   -0.02457   -0.04117
 44 Mo    0.00000   -0.00941   -0.07482
 45 O     0.04115    0.01779   -0.08074
 46 O    -0.04115    0.01779   -0.08074
 47 O     0.00000   -0.01526    0.03342
 48 O    -0.00000    0.00326    0.76679
 49 Mo    0.00000   -0.00121   -3.08397
 50 Mo   -0.00000    0.00310    2.36425
 51 O     2.46524    0.00019   -0.43039
 52 O    -2.46524    0.00019   -0.43039
 53 O     0.00000   -0.00308    2.37028
 54 O    -0.00000    0.00579   -3.02465
 55 Mo   -0.00000    0.00239    0.38472
 56 Mo   -0.00000    0.00834   -0.59294
 57 O     2.61056    0.00287   -0.24408
 58 O    -2.61056    0.00287   -0.24408
 59 O     0.00000   -0.06179    2.31862
 60 O     0.00000   -0.01508    0.01608
 61 Mo    0.00000   -0.02094    0.00665
 62 Mo    0.00000   -0.03130   -0.00460
 63 O     0.00498   -0.01488    0.00104
 64 O    -0.00498   -0.01488    0.00104
 65 O    -0.00000    0.01555   -0.02443
 66 O    -0.00000    0.00400    0.02390
 67 Mo   -0.00000    0.01830   -0.01620
 68 Mo    0.00000   -0.05281    0.08269
 69 O     0.00747    0.01057    0.01385
 70 O    -0.00747    0.01057    0.01385
 71 O     0.00000   -0.03119   -0.00208
 72 N     0.00000   -1.09979   -1.77794
 73 N    -0.00000    0.85310    1.87554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.764362   24.724726    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.333379   25.681397    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:36  -2.54   +inf  -630.072581    4      1      
iter:   2  12:16:11  -2.25  -2.37  -636.175083    33     1      
iter:   3  12:18:43  -2.63  -1.69  -629.938345    4      1      
iter:   4  12:21:17  -3.02  -2.39  -629.739386    4      1      
iter:   5  12:23:49  -3.65  -3.06  -629.723728    3      1      
iter:   6  12:26:20  -3.78  -3.50  -629.716842    3      1      
iter:   7  12:28:51  -3.99  -3.56  -629.713966    3      1      
iter:   8  12:31:22  -4.19  -3.40  -629.721637    3      1      
iter:   9  12:33:52  -4.56  -3.29  -629.712969    3      1      
iter:  10  12:36:23  -4.83  -3.39  -629.713578    3      1      
iter:  11  12:38:54  -4.88  -3.54  -629.714292    3      1      
iter:  12  12:41:25  -4.93  -3.89  -629.713848    3      1      
iter:  13  12:43:57  -5.10  -4.02  -629.714459    2      1      
iter:  14  12:46:27  -5.42  -3.86  -629.712999    2      1      
iter:  15  12:48:58  -5.69  -4.11  -629.713209    3      1      
iter:  16  12:51:29  -5.97  -4.16  -629.713530    3      1      
iter:  17  12:54:01  -6.00  -4.23  -629.713003    3      1      
iter:  18  12:56:33  -6.07  -4.17  -629.713206    2      1      
iter:  19  12:59:04  -6.38  -4.46  -629.713272    2      1      
iter:  20  13:01:32  -6.69  -4.67  -629.713464    2      1      
iter:  21  13:03:48  -7.07  -4.68  -629.713376    2      1      
iter:  22  13:06:04  -7.23  -4.80  -629.713290    2      1      
iter:  23  13:08:18  -7.11  -4.64  -629.713495    2      1      
iter:  24  13:10:32  -7.49  -4.68  -629.713328    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243445, -43.701254, 0.044576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.280586
Potential:     -419.301047
External:        +0.000000
XC:            -434.492057
Entropy (-ST):   -1.303030
Local:          +12.450705
--------------------------
Free energy:   -630.364844
Extrapolated:  -629.713328

Fermi level: -4.81703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73670    0.06874
  0   316     -4.68906    0.04836
  0   317     -4.61070    0.02505
  0   318     -4.56988    0.01731

  1   315     -4.92001    0.32750
  1   316     -4.91147    0.31999
  1   317     -4.86305    0.27247
  1   318     -4.82952    0.23608



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77055
  1 Mo    0.00000   -0.00766   -3.09270
  2 Mo    0.00000    0.00005    2.37052
  3 O     2.47746    0.00106   -0.42870
  4 O    -2.47746    0.00106   -0.42870
  5 O    -0.00000    0.00341    2.37670
  6 O     0.00000   -0.00052   -3.05673
  7 Mo    0.00000   -0.19254    0.14760
  8 Mo   -0.00000    0.00051   -0.72735
  9 O     2.62594    0.02513   -0.21491
 10 O    -2.62594    0.02513   -0.21491
 11 O    -0.00000    0.00659    2.33988
 12 O    -0.00000    0.01526    0.01781
 13 Mo    0.00000   -0.02252   -0.01699
 14 Mo   -0.00000    0.02515   -0.00193
 15 O     0.00958    0.00206    0.02010
 16 O    -0.00958    0.00206    0.02010
 17 O     0.00000   -0.01736    0.04288
 18 O    -0.00000    0.00479    0.02216
 19 Mo   -0.00000    0.00965    0.03433
 20 Mo   -0.00000    0.17277   -0.10387
 21 O    -0.09914    0.05258    0.11314
 22 O     0.09914    0.05258    0.11314
 23 O     0.00000   -0.04234   -0.00540
 24 O     0.00000   -0.00275    0.76832
 25 Mo   -0.00000    0.00206   -3.09311
 26 Mo    0.00000   -0.00337    2.36261
 27 O     2.47641   -0.00088   -0.42891
 28 O    -2.47641   -0.00088   -0.42891
 29 O    -0.00000    0.00980    2.37141
 30 O     0.00000   -0.00745   -3.02228
 31 Mo   -0.00000    0.20792    0.14714
 32 Mo    0.00000   -0.01312   -0.58628
 33 O     2.62556   -0.02025   -0.21536
 34 O    -2.62556   -0.02025   -0.21536
 35 O    -0.00000    0.06620    2.30598
 36 O     0.00000   -0.00710    0.03167
 37 Mo   -0.00000    0.00403    0.01470
 38 Mo    0.00000   -0.00822    0.00431
 39 O    -0.00337   -0.00344    0.01166
 40 O     0.00337   -0.00344    0.01166
 41 O    -0.00000    0.04268   -0.01648
 42 O     0.00000    0.00048   -0.00191
 43 Mo    0.00000   -0.02443   -0.03066
 44 Mo    0.00000   -0.02224   -0.05990
 45 O     0.05798    0.03535   -0.10636
 46 O    -0.05798    0.03535   -0.10636
 47 O     0.00000   -0.00732    0.01930
 48 O    -0.00000    0.00336    0.76788
 49 Mo    0.00000   -0.00127   -3.08476
 50 Mo   -0.00000    0.00306    2.36369
 51 O     2.46557    0.00020   -0.43033
 52 O    -2.46557    0.00020   -0.43033
 53 O     0.00000   -0.00308    2.37021
 54 O    -0.00000    0.00592   -3.02427
 55 Mo   -0.00000    0.00245    0.38582
 56 Mo   -0.00000    0.00830   -0.59085
 57 O     2.61047    0.00289   -0.24353
 58 O    -2.61047    0.00289   -0.24353
 59 O     0.00000   -0.06182    2.31982
 60 O     0.00000   -0.01613    0.01454
 61 Mo    0.00000   -0.02047    0.00466
 62 Mo    0.00000   -0.03127   -0.00451
 63 O     0.00517   -0.01476    0.00049
 64 O    -0.00517   -0.01476    0.00049
 65 O    -0.00000    0.01214   -0.02148
 66 O    -0.00000    0.00275    0.02106
 67 Mo   -0.00000    0.01504    0.00400
 68 Mo    0.00000   -0.05197    0.09003
 69 O     0.00534    0.01220    0.01089
 70 O    -0.00534    0.01220    0.01089
 71 O     0.00000   -0.03557   -0.01281
 72 N     0.00000   -0.08672   -0.01260
 73 N     0.00000   -0.19237    0.09877

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.764590   24.724648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.333613   25.681377    ( 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  13:31:21  -5.46   +inf  -629.722314    3      1      
iter:   2  13:33:41  -4.00  -3.27  -629.824086    3      1      
iter:   3  13:36:00  -4.15  -2.54  -629.713426    3      1      
iter:   4  13:38:17  -4.90  -4.26  -629.713495    2      1      
iter:   5  13:40:36  -5.40  -4.58  -629.713390    2      1      
iter:   6  13:42:54  -5.78  -4.87  -629.713287    2      1      
iter:   7  13:45:12  -6.10  -5.23  -629.713313    2      1      
iter:   8  13:47:30  -6.45  -5.48  -629.713293    2      1      
iter:   9  13:49:48  -6.75  -5.51  -629.713302    2      1      
iter:  10  13:52:06  -7.05  -5.63  -629.713290    2      1      
iter:  11  13:54:22  -7.30  -5.55  -629.713308    2      1      
iter:  12  13:56:49  -7.59  -5.59  -629.713305    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243448, -43.701191, 0.044753) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.277502
Potential:     -419.299096
External:        +0.000000
XC:            -434.492348
Entropy (-ST):   -1.302946
Local:          +12.452109
--------------------------
Free energy:   -630.364778
Extrapolated:  -629.713305

Fermi level: -4.81691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73665    0.06878
  0   316     -4.68875    0.04829
  0   317     -4.61055    0.02504
  0   318     -4.56974    0.01730

  1   315     -4.91981    0.32743
  1   316     -4.91145    0.32009
  1   317     -4.86296    0.27251
  1   318     -4.82927    0.23594



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77076
  1 Mo    0.00000   -0.00766   -3.09275
  2 Mo    0.00000    0.00005    2.37048
  3 O     2.47694    0.00105   -0.42876
  4 O    -2.47694    0.00105   -0.42876
  5 O    -0.00000    0.00341    2.37628
  6 O     0.00000   -0.00052   -3.05751
  7 Mo    0.00000   -0.19249    0.14658
  8 Mo   -0.00000    0.00051   -0.72830
  9 O     2.62583    0.02513   -0.21549
 10 O    -2.62583    0.02513   -0.21549
 11 O    -0.00000    0.00660    2.33929
 12 O    -0.00000    0.01527    0.01739
 13 Mo    0.00000   -0.02272   -0.01731
 14 Mo   -0.00000    0.02516   -0.00198
 15 O     0.00976    0.00217    0.02008
 16 O    -0.00976    0.00217    0.02008
 17 O     0.00000   -0.01752    0.04335
 18 O    -0.00000    0.00479    0.02238
 19 Mo   -0.00000    0.00934    0.03345
 20 Mo   -0.00000    0.17405   -0.10335
 21 O    -0.09916    0.05277    0.11274
 22 O     0.09916    0.05277    0.11274
 23 O     0.00000   -0.04180   -0.00336
 24 O     0.00000   -0.00275    0.76852
 25 Mo   -0.00000    0.00206   -3.09316
 26 Mo    0.00000   -0.00339    2.36255
 27 O     2.47589   -0.00088   -0.42897
 28 O    -2.47589   -0.00088   -0.42897
 29 O    -0.00000    0.00979    2.37097
 30 O     0.00000   -0.00742   -3.02304
 31 Mo   -0.00000    0.20788    0.14612
 32 Mo    0.00000   -0.01310   -0.58719
 33 O     2.62545   -0.02025   -0.21593
 34 O    -2.62545   -0.02025   -0.21593
 35 O    -0.00000    0.06621    2.30527
 36 O     0.00000   -0.00710    0.03131
 37 Mo   -0.00000    0.00421    0.01446
 38 Mo    0.00000   -0.00812    0.00430
 39 O    -0.00321   -0.00357    0.01167
 40 O     0.00321   -0.00357    0.01167
 41 O    -0.00000    0.04264   -0.01669
 42 O     0.00000    0.00050   -0.00212
 43 Mo    0.00000   -0.02395   -0.03083
 44 Mo    0.00000   -0.02258   -0.05985
 45 O     0.05746    0.03551   -0.10532
 46 O    -0.05746    0.03551   -0.10532
 47 O     0.00000   -0.00837    0.02059
 48 O    -0.00000    0.00336    0.76808
 49 Mo    0.00000   -0.00127   -3.08482
 50 Mo   -0.00000    0.00308    2.36363
 51 O     2.46506    0.00020   -0.43039
 52 O    -2.46506    0.00020   -0.43039
 53 O     0.00000   -0.00307    2.36977
 54 O    -0.00000    0.00588   -3.02502
 55 Mo   -0.00000    0.00244    0.38485
 56 Mo   -0.00000    0.00828   -0.59175
 57 O     2.61036    0.00289   -0.24407
 58 O    -2.61036    0.00289   -0.24407
 59 O     0.00000   -0.06183    2.31912
 60 O     0.00000   -0.01612    0.01417
 61 Mo    0.00000   -0.02045    0.00434
 62 Mo    0.00000   -0.03140   -0.00452
 63 O     0.00525   -0.01475    0.00057
 64 O    -0.00525   -0.01475    0.00057
 65 O    -0.00000    0.01223   -0.02133
 66 O    -0.00000    0.00271    0.02089
 67 Mo   -0.00000    0.01479    0.00326
 68 Mo    0.00000   -0.05200    0.08992
 69 O     0.00527    0.01188    0.01056
 70 O    -0.00527    0.01188    0.01056
 71 O     0.00000   -0.03494   -0.01202
 72 N     0.00000   -0.08864   -0.01739
 73 N     0.00000   -0.18608    0.10782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 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    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 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    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    1.765467   24.724714    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.334469   25.681717    ( 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  14:20:15  -5.43   +inf  -629.713012    3      1      
iter:   2  14:22:48  -5.83  -4.07  -629.713316    3      1      
iter:   3  14:25:19  -6.11  -3.91  -629.713632    3      1      
iter:   4  14:27:51  -6.78  -4.18  -629.712995    2      1      
iter:   5  14:30:22  -7.03  -4.82  -629.712999    2      1      
iter:   6  14:32:53  -7.00  -4.90  -629.713044    2      1      
iter:   7  14:35:25  -7.59  -5.10  -629.713024    2      1      

Converged after 7 iterations.

Dipole moment: (-59.243473, -43.701375, 0.044545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2744429.982368)

Kinetic:       +212.210808
Potential:     -419.242988
External:        +0.000000
XC:            -434.481783
Entropy (-ST):   -1.303087
Local:          +12.452481
--------------------------
Free energy:   -630.364567
Extrapolated:  -629.713024

Fermi level: -4.81703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73668    0.06873
  0   316     -4.68913    0.04838
  0   317     -4.61073    0.02505
  0   318     -4.56995    0.01732

  1   315     -4.92007    0.32755
  1   316     -4.91141    0.31994
  1   317     -4.86302    0.27244
  1   318     -4.82956    0.23613


