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

User:   hao@node062.cluster
Date:   Thu Dec  2 09:54:06 2021
Arch:   x86_64
Pid:    45638
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: 149.32 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    Mo  O          
            OO   O  O  O           
        Mo        Mo               
          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    1.595340   24.726232    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.708713   25.813602    ( 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  09:57:54  +0.95   +inf  -760.633741    2      1      
iter:   2  10:00:35  +0.14  -0.94  -719.783771    36     1      
iter:   3  10:03:15  +0.52  -0.99  -712.994225    38     1      
iter:   4  10:05:56  +0.14  -1.10  -678.624447    4      1      
iter:   5  10:08:35  -0.56  -1.20  -637.576075    34     1      
iter:   6  10:11:14  -0.81  -1.34  -631.487395    38     1      
iter:   7  10:13:53  -1.15  -1.42  -630.749751    4      1      
iter:   8  10:16:33  -1.10  -1.45  -631.272482    4      1      
iter:   9  10:19:11  -1.22  -1.49  -634.065196    3      1      
iter:  10  10:21:50  -1.37  -1.47  -634.669116    4      1      
iter:  11  10:24:27  -1.50  -1.52  -630.834050    36     1      
iter:  12  10:27:05  -1.50  -1.69  -632.951254    36     1      
iter:  13  10:29:43  -1.71  -1.69  -630.929454    4      1      
iter:  14  10:32:20  -2.12  -1.91  -630.412307    4      1      
iter:  15  10:34:58  -2.14  -2.07  -630.685967    3      1      
iter:  16  10:37:36  -1.98  -2.02  -630.409249    4      1      
iter:  17  10:40:14  -2.24  -2.16  -630.075290    3      1      
iter:  18  10:42:52  -2.45  -2.24  -629.919598    4      1      
iter:  19  10:45:30  -2.83  -2.43  -629.827624    4      1      
iter:  20  10:48:09  -3.04  -2.50  -629.808021    3      1      
iter:  21  10:50:48  -3.21  -2.55  -629.779112    3      1      
iter:  22  10:53:30  -3.19  -2.68  -629.806454    4      1      
iter:  23  10:56:08  -3.67  -2.72  -629.782153    3      1      
iter:  24  10:58:47  -3.80  -2.72  -629.782131    3      1      
iter:  25  11:01:28  -3.97  -2.86  -629.772869    3      1      
iter:  26  11:04:07  -4.03  -2.99  -629.772229    3      1      
iter:  27  11:06:47  -4.63  -3.03  -629.773591    2      1      
iter:  28  11:09:26  -4.59  -3.12  -629.773840    3      1      
iter:  29  11:12:05  -4.68  -3.26  -629.776182    3      1      
iter:  30  11:14:44  -4.98  -3.52  -629.775540    2      1      
iter:  31  11:17:24  -5.13  -3.70  -629.775689    2      1      
iter:  32  11:20:02  -5.70  -3.90  -629.775702    3      1      
iter:  33  11:22:41  -5.78  -3.88  -629.775980    2      1      
iter:  34  11:25:21  -6.02  -4.19  -629.775918    2      1      
iter:  35  11:28:01  -6.16  -4.26  -629.776436    2      1      
iter:  36  11:30:40  -6.79  -4.17  -629.776146    2      1      
iter:  37  11:33:19  -6.79  -4.40  -629.776228    2      1      
iter:  38  11:35:59  -6.91  -4.47  -629.776245    2      1      
iter:  39  11:38:33  -7.11  -4.54  -629.776190    2      1      
iter:  40  11:41:03  -7.48  -4.66  -629.776101    2      1      

Converged after 40 iterations.

Dipole moment: (-59.243247, -43.796647, 0.072082) |e|*Ang

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

Kinetic:       +215.933709
Potential:     -422.353202
External:        +0.000000
XC:            -435.142637
Entropy (-ST):   -1.302399
Local:          +12.437228
--------------------------
Free energy:   -630.427301
Extrapolated:  -629.776101

Fermi level: -4.79069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71007    0.06860
  0   316     -4.66270    0.04835
  0   317     -4.58428    0.02503
  0   318     -4.54357    0.01731

  1   315     -4.89367    0.32750
  1   316     -4.88511    0.31998
  1   317     -4.83681    0.27258
  1   318     -4.80298    0.23586



Forces in eV/Ang:
  0 O    -0.00000    0.00056    0.76657
  1 Mo    0.00000   -0.00654   -3.09039
  2 Mo   -0.00000    0.00008    2.36797
  3 O     2.47992    0.00116   -0.42899
  4 O    -2.47992    0.00116   -0.42899
  5 O    -0.00000    0.00320    2.37890
  6 O     0.00000   -0.00070   -3.05675
  7 Mo    0.00000   -0.19257    0.14802
  8 Mo   -0.00000    0.00108   -0.72770
  9 O     2.62647    0.02513   -0.21522
 10 O    -2.62647    0.02513   -0.21522
 11 O    -0.00000    0.00681    2.34028
 12 O    -0.00000    0.01660    0.01361
 13 Mo    0.00000   -0.01917   -0.02421
 14 Mo   -0.00000    0.02499   -0.00014
 15 O     0.01010    0.00079    0.01969
 16 O    -0.01010    0.00079    0.01969
 17 O     0.00000   -0.08300   -0.00659
 18 O    -0.00000    0.00431    0.02262
 19 Mo    0.00000   -0.00622    0.00536
 20 Mo   -0.00000    0.37879   -0.10849
 21 O    -0.06213    0.03651    0.09989
 22 O     0.06213    0.03651    0.09989
 23 O     0.00000   -0.03389    0.01655
 24 O     0.00000   -0.00262    0.76477
 25 Mo   -0.00000    0.00099   -3.09108
 26 Mo    0.00000   -0.00344    2.35976
 27 O     2.47903   -0.00090   -0.42908
 28 O    -2.47903   -0.00090   -0.42908
 29 O    -0.00000    0.01037    2.37405
 30 O     0.00000   -0.00723   -3.02231
 31 Mo   -0.00000    0.20775    0.14747
 32 Mo    0.00000   -0.01358   -0.58815
 33 O     2.62721   -0.02027   -0.21521
 34 O    -2.62721   -0.02027   -0.21521
 35 O    -0.00000    0.06661    2.30802
 36 O     0.00000   -0.01104    0.03302
 37 Mo    0.00000   -0.00355    0.02450
 38 Mo    0.00000   -0.01028    0.00292
 39 O    -0.00457   -0.00206    0.01038
 40 O     0.00457   -0.00206    0.01038
 41 O    -0.00000    0.02315   -0.02429
 42 O     0.00000    0.00063   -0.00050
 43 Mo    0.00000   -0.02275   -0.02917
 44 Mo    0.00000    0.00196   -0.02381
 45 O     0.04666    0.02730   -0.05926
 46 O    -0.04666    0.02730   -0.05926
 47 O     0.00000   -0.01667    0.02905
 48 O    -0.00000    0.00329    0.76467
 49 Mo    0.00000   -0.00156   -3.08266
 50 Mo   -0.00000    0.00305    2.36106
 51 O     2.46811    0.00011   -0.43050
 52 O    -2.46811    0.00011   -0.43050
 53 O     0.00000   -0.00343    2.37142
 54 O    -0.00000    0.00627   -3.02422
 55 Mo   -0.00000    0.00200    0.38608
 56 Mo   -0.00000    0.00867   -0.59060
 57 O     2.61066    0.00260   -0.24363
 58 O    -2.61066    0.00260   -0.24363
 59 O     0.00000   -0.06178    2.32016
 60 O     0.00000   -0.02334    0.01453
 61 Mo    0.00000   -0.01574    0.00286
 62 Mo    0.00000   -0.02825   -0.00312
 63 O     0.00736   -0.01590   -0.00011
 64 O    -0.00736   -0.01590   -0.00011
 65 O    -0.00000    0.02312   -0.02131
 66 O    -0.00000    0.00278    0.02035
 67 Mo   -0.00000    0.01995   -0.01747
 68 Mo    0.00000   -0.04408    0.08027
 69 O     0.00529    0.00151    0.02185
 70 O    -0.00529    0.00151    0.02185
 71 O     0.00000   -0.02708    0.00678
 72 N     0.00000   -0.69334   -2.50820
 73 N    -0.00000    0.36558    2.63119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.588142   24.690957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.720980   25.850155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:47:07  -1.14   +inf  -648.042980    36     1      
iter:   2  11:49:49  -0.48  -1.51  -892.540424    38     1      
iter:   3  11:52:31  -1.19  -0.89  -638.675012    37     1      
iter:   4  11:55:10  -0.98  -1.68  -645.014749    36     1      
iter:   5  11:57:51  -1.63  -1.51  -629.943336    35     1      
iter:   6  12:00:22  -2.11  -2.40  -629.866652    4      1      
iter:   7  12:02:47  -2.27  -2.46  -629.777791    3      1      
iter:   8  12:05:22  -2.60  -2.58  -629.690070    4      1      
iter:   9  12:07:58  -2.71  -2.80  -629.673476    3      1      
iter:  10  12:10:36  -2.75  -2.90  -629.666538    3      1      
iter:  11  12:13:03  -2.89  -2.92  -629.709741    3      1      
iter:  12  12:15:30  -3.19  -2.61  -629.656760    3      1      
iter:  13  12:17:55  -3.50  -2.92  -629.648322    3      1      
iter:  14  12:20:22  -3.73  -3.18  -629.651400    3      1      
iter:  15  12:22:49  -3.74  -3.00  -629.643841    3      1      
iter:  16  12:25:16  -3.86  -3.48  -629.645201    3      1      
iter:  17  12:27:43  -4.24  -3.45  -629.641586    2      1      
iter:  18  12:30:10  -4.36  -3.22  -629.643118    3      1      
iter:  19  12:32:38  -4.77  -3.66  -629.643001    3      1      
iter:  20  12:35:06  -4.92  -3.72  -629.641487    3      1      
iter:  21  12:37:33  -5.35  -3.92  -629.642068    3      1      
iter:  22  12:40:02  -5.52  -3.96  -629.641882    2      1      
iter:  23  12:42:30  -5.55  -4.09  -629.641658    3      1      
iter:  24  12:44:58  -5.79  -4.30  -629.642228    2      1      
iter:  25  12:47:27  -6.10  -4.12  -629.642159    2      1      
iter:  26  12:49:58  -6.27  -4.17  -629.641744    2      1      
iter:  27  12:52:29  -6.46  -4.62  -629.642003    2      1      
iter:  28  12:55:00  -6.51  -4.34  -629.641656    2      1      
iter:  29  12:57:31  -6.73  -4.65  -629.641671    2      1      
iter:  30  13:00:00  -6.76  -4.80  -629.641830    2      1      
iter:  31  13:02:28  -6.92  -4.76  -629.641770    2      1      
iter:  32  13:04:57  -7.36  -5.13  -629.641780    2      1      
iter:  33  13:07:25  -7.63  -5.25  -629.641799    2      1      

Converged after 33 iterations.

Dipole moment: (-59.243928, -43.698904, -0.044309) |e|*Ang

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

Kinetic:       +204.496420
Potential:     -413.044213
External:        +0.000000
XC:            -432.889846
Entropy (-ST):   -1.307108
Local:          +12.449393
--------------------------
Free energy:   -630.295353
Extrapolated:  -629.641799

Fermi level: -4.90228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.82115    0.06835
  0   316     -4.77424    0.04833
  0   317     -4.69469    0.02477
  0   318     -4.65515    0.01731

  1   315     -5.00518    0.32743
  1   316     -4.99681    0.32007
  1   317     -4.94654    0.27061
  1   318     -4.91554    0.23693



Forces in eV/Ang:
  0 O    -0.00000    0.00050    0.77389
  1 Mo    0.00000   -0.00681   -3.09555
  2 Mo   -0.00000    0.00013    2.37108
  3 O     2.47666    0.00114   -0.42819
  4 O    -2.47666    0.00114   -0.42819
  5 O    -0.00000    0.00313    2.37420
  6 O     0.00000   -0.00055   -3.05865
  7 Mo    0.00000   -0.19282    0.14799
  8 Mo   -0.00000    0.00106   -0.72227
  9 O     2.62515    0.02432   -0.21601
 10 O    -2.62515    0.02432   -0.21601
 11 O    -0.00000    0.00672    2.33535
 12 O    -0.00000    0.01695    0.00912
 13 Mo    0.00000   -0.01318   -0.00873
 14 Mo   -0.00000    0.02515    0.00744
 15 O     0.01164   -0.00085    0.01726
 16 O    -0.01164   -0.00085    0.01726
 17 O     0.00000   -0.07717   -0.12255
 18 O    -0.00000    0.00405    0.02472
 19 Mo    0.00000    0.00523    0.05595
 20 Mo   -0.00000    0.40604    0.32654
 21 O    -0.04758   -0.00426    0.04424
 22 O     0.04758   -0.00426    0.04424
 23 O     0.00000   -0.03860   -0.06117
 24 O     0.00000   -0.00297    0.77222
 25 Mo   -0.00000    0.00158   -3.09610
 26 Mo    0.00000   -0.00338    2.36211
 27 O     2.47580   -0.00090   -0.42829
 28 O    -2.47580   -0.00090   -0.42829
 29 O    -0.00000    0.01042    2.37059
 30 O     0.00000   -0.00780   -3.02371
 31 Mo   -0.00000    0.20789    0.14756
 32 Mo    0.00000   -0.01390   -0.58634
 33 O     2.62589   -0.01948   -0.21596
 34 O    -2.62589   -0.01948   -0.21596
 35 O    -0.00000    0.06651    2.30705
 36 O     0.00000   -0.01047    0.02826
 37 Mo    0.00000   -0.01008    0.04067
 38 Mo    0.00000   -0.00818    0.01185
 39 O    -0.00317   -0.00056    0.00788
 40 O     0.00317   -0.00056    0.00788
 41 O    -0.00000    0.03443   -0.00947
 42 O    -0.00000    0.00780   -0.01693
 43 Mo    0.00000   -0.02922    0.01693
 44 Mo    0.00000   -0.03679    0.01616
 45 O     0.08566    0.07460   -0.13069
 46 O    -0.08566    0.07460   -0.13069
 47 O    -0.00000    0.00941   -0.01356
 48 O    -0.00000    0.00366    0.77228
 49 Mo    0.00000   -0.00186   -3.08734
 50 Mo   -0.00000    0.00297    2.36332
 51 O     2.46491    0.00012   -0.42966
 52 O    -2.46491    0.00012   -0.42966
 53 O     0.00000   -0.00341    2.36783
 54 O    -0.00000    0.00681   -3.02542
 55 Mo   -0.00000    0.00210    0.38570
 56 Mo   -0.00000    0.00916   -0.58862
 57 O     2.60945    0.00259   -0.24382
 58 O    -2.60945    0.00259   -0.24382
 59 O     0.00000   -0.06177    2.31993
 60 O     0.00000   -0.02435    0.00976
 61 Mo    0.00000   -0.01473   -0.00301
 62 Mo    0.00000   -0.03058    0.00096
 63 O     0.00775   -0.01556    0.00086
 64 O    -0.00775   -0.01556    0.00086
 65 O    -0.00000    0.01174   -0.00524
 66 O     0.00000   -0.00305    0.01050
 67 Mo   -0.00000    0.01381    0.05782
 68 Mo    0.00000   -0.03189    0.10381
 69 O    -0.00304    0.00262    0.00514
 70 O     0.00304    0.00262    0.00514
 71 O     0.00000   -0.04777   -0.03266
 72 N    -0.00000    0.18945    5.44568
 73 N     0.00000   -0.52330   -5.47809

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          
            O    O  O              
        Mo   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    1.586712   24.713463    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.713779   25.827922    ( 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  13:13:25  -2.03   +inf  -633.033693    37     1      
iter:   2  13:16:04  -1.27  -1.90  -680.916669    2      1      
iter:   3  13:18:42  -1.83  -1.35  -630.711964    36     1      
iter:   4  13:21:19  -2.32  -2.16  -630.072043    4      1      
iter:   5  13:23:57  -2.83  -2.52  -629.981070    3      1      
iter:   6  13:26:33  -3.03  -2.81  -629.932321    4      1      
iter:   7  13:29:09  -2.84  -2.73  -629.840368    4      1      
iter:   8  13:31:46  -2.97  -2.88  -629.827218    3      1      
iter:   9  13:34:23  -3.29  -2.97  -629.813496    3      1      
iter:  10  13:37:01  -3.80  -3.01  -629.816788    3      1      
iter:  11  13:39:38  -4.05  -3.04  -629.802510    3      1      
iter:  12  13:42:16  -4.03  -3.50  -629.800343    2      1      
iter:  13  13:44:53  -4.29  -3.56  -629.798707    3      1      
iter:  14  13:47:30  -4.45  -3.55  -629.804302    3      1      
iter:  15  13:50:06  -4.67  -3.34  -629.799299    3      1      
iter:  16  13:52:31  -5.05  -3.84  -629.798319    3      1      
iter:  17  13:54:59  -5.29  -3.76  -629.799635    3      1      
iter:  18  13:57:28  -5.36  -3.86  -629.799114    2      1      
iter:  19  13:59:56  -5.61  -4.12  -629.798579    2      1      
iter:  20  14:02:18  -5.98  -4.34  -629.798736    2      1      
iter:  21  14:04:42  -6.36  -4.33  -629.798518    2      1      
iter:  22  14:07:05  -6.45  -4.46  -629.798433    2      1      
iter:  23  14:09:29  -6.47  -4.44  -629.798727    2      1      
iter:  24  14:11:51  -7.01  -4.60  -629.798593    2      1      
iter:  25  14:14:15  -7.29  -4.87  -629.798557    2      1      
iter:  26  14:16:39  -7.20  -4.87  -629.798739    2      1      
iter:  27  14:19:02  -7.43  -4.67  -629.798574    2      1      

Converged after 27 iterations.

Dipole moment: (-59.243676, -43.762587, 0.030293) |e|*Ang

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

Kinetic:       +210.900127
Potential:     -418.275563
External:        +0.000000
XC:            -434.219263
Entropy (-ST):   -1.304029
Local:          +12.448139
--------------------------
Free energy:   -630.450589
Extrapolated:  -629.798574

Fermi level: -4.83073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74992    0.06851
  0   316     -4.70281    0.04838
  0   317     -4.62390    0.02494
  0   318     -4.58368    0.01732

  1   315     -4.93374    0.32753
  1   316     -4.92519    0.32002
  1   317     -4.87614    0.27183
  1   318     -4.84353    0.23643



Forces in eV/Ang:
  0 O    -0.00000    0.00055    0.77040
  1 Mo    0.00000   -0.00669   -3.09330
  2 Mo   -0.00000    0.00008    2.37095
  3 O     2.47734    0.00114   -0.42839
  4 O    -2.47734    0.00114   -0.42839
  5 O    -0.00000    0.00320    2.37593
  6 O     0.00000   -0.00064   -3.05704
  7 Mo    0.00000   -0.19279    0.14785
  8 Mo   -0.00000    0.00106   -0.72530
  9 O     2.62539    0.02482   -0.21544
 10 O    -2.62539    0.02482   -0.21544
 11 O    -0.00000    0.00678    2.33729
 12 O    -0.00000    0.01667    0.01136
 13 Mo    0.00000   -0.01589   -0.01583
 14 Mo   -0.00000    0.02496    0.00261
 15 O     0.01043    0.00037    0.01920
 16 O    -0.01043    0.00037    0.01920
 17 O     0.00000   -0.07608   -0.04680
 18 O    -0.00000    0.00421    0.02534
 19 Mo    0.00000    0.00236    0.02228
 20 Mo   -0.00000    0.37065    0.05112
 21 O    -0.05664    0.02176    0.07658
 22 O     0.05664    0.02176    0.07658
 23 O     0.00000   -0.03554   -0.01016
 24 O     0.00000   -0.00277    0.76866
 25 Mo   -0.00000    0.00122   -3.09394
 26 Mo    0.00000   -0.00340    2.36251
 27 O     2.47646   -0.00089   -0.42849
 28 O    -2.47646   -0.00089   -0.42849
 29 O    -0.00000    0.01036    2.37146
 30 O     0.00000   -0.00748   -3.02227
 31 Mo   -0.00000    0.20796    0.14735
 32 Mo    0.00000   -0.01358   -0.58683
 33 O     2.62609   -0.02001   -0.21546
 34 O    -2.62609   -0.02001   -0.21546
 35 O    -0.00000    0.06660    2.30611
 36 O     0.00000   -0.01014    0.02999
 37 Mo    0.00000   -0.00605    0.03102
 38 Mo    0.00000   -0.00896    0.00762
 39 O    -0.00417   -0.00171    0.01006
 40 O     0.00417   -0.00171    0.01006
 41 O    -0.00000    0.02667   -0.01521
 42 O    -0.00000    0.00409   -0.00761
 43 Mo    0.00000   -0.02895   -0.01362
 44 Mo    0.00000   -0.01227   -0.01453
 45 O     0.05957    0.04329   -0.08314
 46 O    -0.05957    0.04329   -0.08314
 47 O     0.00000   -0.00620    0.01379
 48 O    -0.00000    0.00343    0.76858
 49 Mo    0.00000   -0.00161   -3.08537
 50 Mo   -0.00000    0.00301    2.36378
 51 O     2.46555    0.00011   -0.42988
 52 O    -2.46555    0.00011   -0.42988
 53 O     0.00000   -0.00345    2.36891
 54 O    -0.00000    0.00649   -3.02411
 55 Mo   -0.00000    0.00204    0.38590
 56 Mo   -0.00000    0.00879   -0.58967
 57 O     2.60960    0.00263   -0.24367
 58 O    -2.60960    0.00263   -0.24367
 59 O     0.00000   -0.06181    2.31860
 60 O     0.00000   -0.02383    0.01207
 61 Mo    0.00000   -0.01531    0.00146
 62 Mo    0.00000   -0.02960   -0.00011
 63 O     0.00710   -0.01577    0.00077
 64 O    -0.00710   -0.01577    0.00077
 65 O    -0.00000    0.01806   -0.01283
 66 O     0.00000   -0.00061    0.01596
 67 Mo   -0.00000    0.01747    0.00820
 68 Mo    0.00000   -0.03884    0.08236
 69 O     0.00173    0.00186    0.01326
 70 O    -0.00173    0.00186    0.01326
 71 O     0.00000   -0.03534   -0.00738
 72 N     0.00000   -0.28733    1.15355
 73 N    -0.00000    0.00800   -1.05185

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   O  O  O           
        Mo        Mo               
          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    1.582217   24.732391    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.711932   25.810519    ( 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  14:30:29  -2.21   +inf  -631.697770    31     1      
iter:   2  14:33:07  -1.50  -2.01  -662.138998    3      1      
iter:   3  14:35:45  -2.00  -1.40  -629.987434    4      1      
iter:   4  14:38:25  -2.53  -2.57  -629.973235    4      1      
iter:   5  14:41:05  -3.10  -2.47  -629.876535    3      1      
iter:   6  14:43:46  -3.28  -2.88  -629.848154    4      1      
iter:   7  14:46:26  -3.09  -2.79  -629.783803    4      1      
iter:   8  14:49:05  -3.18  -3.03  -629.768644    3      1      
iter:   9  14:51:44  -3.59  -3.25  -629.762075    3      1      
iter:  10  14:54:22  -4.12  -3.46  -629.765244    3      1      
iter:  11  14:57:00  -4.18  -3.31  -629.759780    3      1      
iter:  12  14:59:38  -4.52  -3.52  -629.758600    3      1      
iter:  13  15:02:14  -4.75  -3.48  -629.760547    3      1      
iter:  14  15:04:50  -4.96  -3.61  -629.759603    3      1      
iter:  15  15:07:27  -4.90  -3.84  -629.760009    3      1      
iter:  16  15:10:04  -4.98  -3.79  -629.758269    3      1      
iter:  17  15:12:29  -5.19  -3.54  -629.760126    3      1      
iter:  18  15:14:57  -5.59  -3.82  -629.758795    2      1      
iter:  19  15:17:23  -5.81  -4.33  -629.758876    2      1      
iter:  20  15:19:47  -6.20  -4.31  -629.758573    2      1      
iter:  21  15:22:11  -6.51  -4.48  -629.758532    2      1      
iter:  22  15:24:35  -6.81  -4.47  -629.758715    2      1      
iter:  23  15:26:58  -7.01  -4.65  -629.758581    2      1      
iter:  24  15:29:22  -7.07  -4.65  -629.758813    2      1      
iter:  25  15:31:45  -7.13  -4.64  -629.758690    2      1      
iter:  26  15:34:10  -7.48  -5.03  -629.758668    2      1      

Converged after 26 iterations.

Dipole moment: (-59.243410, -43.809331, 0.083082) |e|*Ang

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

Kinetic:       +216.909052
Potential:     -423.089190
External:        +0.000000
XC:            -435.378303
Entropy (-ST):   -1.301923
Local:          +12.450734
--------------------------
Free energy:   -630.409630
Extrapolated:  -629.758668

Fermi level: -4.78032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69991    0.06870
  0   316     -4.65210    0.04826
  0   317     -4.57394    0.02504
  0   318     -4.53331    0.01733

  1   315     -4.88324    0.32745
  1   316     -4.87493    0.32014
  1   317     -4.82665    0.27280
  1   318     -4.79246    0.23570



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76833
  1 Mo    0.00000   -0.00661   -3.09186
  2 Mo    0.00000    0.00004    2.37059
  3 O     2.47691    0.00115   -0.42875
  4 O    -2.47691    0.00115   -0.42875
  5 O    -0.00000    0.00327    2.37712
  6 O     0.00000   -0.00072   -3.05694
  7 Mo    0.00000   -0.19269    0.14658
  8 Mo   -0.00000    0.00104   -0.72876
  9 O     2.62586    0.02515   -0.21578
 10 O    -2.62586    0.02515   -0.21578
 11 O    -0.00000    0.00682    2.33900
 12 O    -0.00000    0.01640    0.01324
 13 Mo    0.00000   -0.01769   -0.02090
 14 Mo   -0.00000    0.02476    0.00003
 15 O     0.00974    0.00154    0.02086
 16 O    -0.00974    0.00154    0.02086
 17 O     0.00000   -0.07088    0.00860
 18 O    -0.00000    0.00417    0.02564
 19 Mo    0.00000   -0.00057   -0.00185
 20 Mo   -0.00000    0.32932   -0.14756
 21 O    -0.06476    0.04121    0.09949
 22 O     0.06476    0.04121    0.09949
 23 O     0.00000   -0.03337    0.02393
 24 O     0.00000   -0.00263    0.76655
 25 Mo   -0.00000    0.00094   -3.09256
 26 Mo    0.00000   -0.00343    2.36250
 27 O     2.47599   -0.00089   -0.42886
 28 O    -2.47599   -0.00089   -0.42886
 29 O    -0.00000    0.01027    2.37196
 30 O     0.00000   -0.00722   -3.02242
 31 Mo   -0.00000    0.20797    0.14605
 32 Mo    0.00000   -0.01334   -0.58821
 33 O     2.62650   -0.02039   -0.21589
 34 O    -2.62650   -0.02039   -0.21589
 35 O    -0.00000    0.06667    2.30570
 36 O     0.00000   -0.00988    0.03147
 37 Mo    0.00000   -0.00241    0.02222
 38 Mo    0.00000   -0.00889    0.00457
 39 O    -0.00462   -0.00283    0.01202
 40 O     0.00462   -0.00283    0.01202
 41 O    -0.00000    0.02079   -0.02044
 42 O     0.00000    0.00115   -0.00037
 43 Mo    0.00000   -0.02742   -0.03568
 44 Mo   -0.00000    0.00555   -0.03389
 45 O     0.03806    0.01934   -0.04724
 46 O    -0.03806    0.01934   -0.04724
 47 O     0.00000   -0.01782    0.03304
 48 O    -0.00000    0.00328    0.76631
 49 Mo    0.00000   -0.00138   -3.08413
 50 Mo   -0.00000    0.00308    2.36382
 51 O     2.46510    0.00011   -0.43027
 52 O    -2.46510    0.00011   -0.43027
 53 O     0.00000   -0.00346    2.36972
 54 O    -0.00000    0.00620   -3.02439
 55 Mo   -0.00000    0.00198    0.38496
 56 Mo   -0.00000    0.00855   -0.59186
 57 O     2.60998    0.00269   -0.24427
 58 O    -2.60998    0.00269   -0.24427
 59 O     0.00000   -0.06185    2.31794
 60 O     0.00000   -0.02295    0.01445
 61 Mo    0.00000   -0.01570    0.00452
 62 Mo    0.00000   -0.02947   -0.00074
 63 O     0.00640   -0.01593    0.00130
 64 O    -0.00640   -0.01593    0.00130
 65 O    -0.00000    0.02191   -0.02019
 66 O    -0.00000    0.00145    0.02018
 67 Mo   -0.00000    0.01967   -0.02739
 68 Mo    0.00000   -0.04440    0.06856
 69 O     0.00496    0.00137    0.01977
 70 O    -0.00496    0.00137    0.01977
 71 O     0.00000   -0.02567    0.01081
 72 N     0.00000   -0.79971   -3.65295
 73 N    -0.00000    0.50300    3.75931

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          
            O    O  O              
        Mo   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    1.579742   24.719379    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.716567   25.823848    ( 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  15:40:01  -2.26   +inf  -631.662051    36     1      
iter:   2  15:42:38  -1.56  -1.98  -663.633170    36     1      
iter:   3  15:45:15  -1.83  -1.39  -631.629648    36     1      
iter:   4  15:47:54  -2.22  -1.95  -629.948300    36     1      
iter:   5  15:50:33  -3.01  -2.56  -629.832839    4      1      
iter:   6  15:53:13  -3.31  -3.09  -629.823004    3      1      
iter:   7  15:55:52  -3.66  -3.20  -629.812877    3      1      
iter:   8  15:58:31  -3.91  -3.19  -629.811886    3      1      
iter:   9  16:01:10  -4.05  -3.42  -629.808568    3      1      
iter:  10  16:03:50  -4.04  -3.47  -629.807335    3      1      
iter:  11  16:06:30  -4.38  -3.53  -629.809972    2      1      
iter:  12  16:08:55  -4.57  -3.49  -629.807662    3      1      
iter:  13  16:11:21  -4.80  -3.78  -629.806521    3      1      
iter:  14  16:13:57  -4.84  -3.41  -629.807640    3      1      
iter:  15  16:16:20  -5.35  -3.98  -629.806945    2      1      
iter:  16  16:18:46  -5.67  -4.17  -629.806697    2      1      
iter:  17  16:21:10  -5.86  -4.12  -629.806987    2      1      
iter:  18  16:23:36  -6.18  -4.36  -629.806717    2      1      
iter:  19  16:26:02  -6.43  -4.23  -629.806886    2      1      
iter:  20  16:28:26  -6.47  -4.41  -629.807157    2      1      
iter:  21  16:30:52  -6.85  -4.57  -629.806958    2      1      
iter:  22  16:33:19  -6.97  -4.64  -629.807081    2      1      
iter:  23  16:35:45  -7.11  -4.81  -629.807106    2      1      
iter:  24  16:38:11  -7.33  -4.88  -629.807018    2      1      
iter:  25  16:40:37  -7.63  -4.93  -629.807061    2      1      

Converged after 25 iterations.

Dipole moment: (-59.243554, -43.776060, 0.043521) |e|*Ang

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

Kinetic:       +212.225331
Potential:     -419.345161
External:        +0.000000
XC:            -434.482630
Entropy (-ST):   -1.303380
Local:          +12.447088
--------------------------
Free energy:   -630.458751
Extrapolated:  -629.807061

Fermi level: -4.81828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73763    0.06858
  0   316     -4.69016    0.04830
  0   317     -4.61151    0.02495
  0   318     -4.57125    0.01733

  1   315     -4.92122    0.32747
  1   316     -4.91289    0.32014
  1   317     -4.86394    0.27208
  1   318     -4.83081    0.23612



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.76999
  1 Mo    0.00000   -0.00671   -3.09374
  2 Mo    0.00000    0.00006    2.36970
  3 O     2.47712    0.00116   -0.42944
  4 O    -2.47712    0.00116   -0.42944
  5 O    -0.00000    0.00324    2.37605
  6 O     0.00000   -0.00068   -3.05713
  7 Mo    0.00000   -0.19270    0.14749
  8 Mo   -0.00000    0.00103   -0.72599
  9 O     2.62582    0.02488   -0.21557
 10 O    -2.62582    0.02488   -0.21557
 11 O    -0.00000    0.00680    2.33806
 12 O    -0.00000    0.01649    0.01203
 13 Mo    0.00000   -0.01498   -0.01623
 14 Mo   -0.00000    0.02481    0.00225
 15 O     0.01031    0.00056    0.01945
 16 O    -0.01031    0.00056    0.01945
 17 O     0.00000   -0.06869   -0.03466
 18 O    -0.00000    0.00407    0.02475
 19 Mo    0.00000    0.00088    0.01694
 20 Mo   -0.00000    0.33813    0.00754
 21 O    -0.05746    0.02548    0.08064
 22 O     0.05746    0.02548    0.08064
 23 O     0.00000   -0.03543   -0.00666
 24 O     0.00000   -0.00274    0.76825
 25 Mo   -0.00000    0.00115   -3.09439
 26 Mo    0.00000   -0.00339    2.36133
 27 O     2.47621   -0.00091   -0.42955
 28 O    -2.47621   -0.00091   -0.42955
 29 O    -0.00000    0.01030    2.37138
 30 O     0.00000   -0.00738   -3.02248
 31 Mo   -0.00000    0.20793    0.14701
 32 Mo    0.00000   -0.01351   -0.58660
 33 O     2.62645   -0.02013   -0.21568
 34 O    -2.62645   -0.02013   -0.21568
 35 O    -0.00000    0.06662    2.30645
 36 O     0.00000   -0.00963    0.03009
 37 Mo    0.00000   -0.00524    0.02709
 38 Mo    0.00000   -0.00888    0.00621
 39 O    -0.00412   -0.00189    0.01055
 40 O     0.00412   -0.00189    0.01055
 41 O    -0.00000    0.02499   -0.01736
 42 O    -0.00000    0.00311   -0.00519
 43 Mo    0.00000   -0.02739   -0.01870
 44 Mo    0.00000   -0.00794   -0.01599
 45 O     0.05333    0.03678   -0.07231
 46 O    -0.05333    0.03678   -0.07231
 47 O     0.00000   -0.00766    0.01612
 48 O    -0.00000    0.00340    0.76807
 49 Mo    0.00000   -0.00148   -3.08583
 50 Mo   -0.00000    0.00303    2.36261
 51 O     2.46531    0.00011   -0.43093
 52 O    -2.46531    0.00011   -0.43093
 53 O     0.00000   -0.00346    2.36908
 54 O    -0.00000    0.00636   -3.02438
 55 Mo   -0.00000    0.00202    0.38567
 56 Mo   -0.00000    0.00877   -0.59017
 57 O     2.60999    0.00268   -0.24392
 58 O    -2.60999    0.00268   -0.24392
 59 O     0.00000   -0.06183    2.31892
 60 O     0.00000   -0.02330    0.01304
 61 Mo    0.00000   -0.01539    0.00141
 62 Mo    0.00000   -0.02956   -0.00070
 63 O     0.00717   -0.01580    0.00075
 64 O    -0.00717   -0.01580    0.00075
 65 O    -0.00000    0.01760   -0.01683
 66 O     0.00000    0.00003    0.01738
 67 Mo   -0.00000    0.01777    0.00116
 68 Mo    0.00000   -0.04009    0.08057
 69 O     0.00211    0.00200    0.01631
 70 O    -0.00211    0.00200    0.01631
 71 O     0.00000   -0.03372   -0.00468
 72 N     0.00000   -0.31238    0.12139
 73 N    -0.00000    0.08027   -0.02825

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          
            O    O  O              
        Mo   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    1.575280   24.720654    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.719593   25.823902    ( 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  16:46:34  -3.96   +inf  -629.807593    2      1      
iter:   2  16:49:12  -4.35  -3.62  -629.838622    2      1      
iter:   3  16:51:51  -4.61  -2.95  -629.808449    3      1      
iter:   4  16:54:30  -5.11  -4.00  -629.808741    3      1      
iter:   5  16:57:10  -5.43  -4.52  -629.808816    2      1      
iter:   6  16:59:50  -5.59  -4.64  -629.808747    2      1      
iter:   7  17:02:30  -5.88  -4.72  -629.808831    2      1      
iter:   8  17:05:10  -6.17  -4.67  -629.808611    2      1      
iter:   9  17:07:49  -6.52  -4.75  -629.808769    2      1      
iter:  10  17:10:28  -6.75  -4.99  -629.808663    2      1      
iter:  11  17:13:07  -7.03  -4.86  -629.808724    2      1      
iter:  12  17:15:45  -7.27  -5.22  -629.808686    2      1      
iter:  13  17:18:24  -7.50  -5.14  -629.808734    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243552, -43.777424, 0.044232) |e|*Ang

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

Kinetic:       +212.293728
Potential:     -419.406756
External:        +0.000000
XC:            -434.492429
Entropy (-ST):   -1.303352
Local:          +12.448399
--------------------------
Free energy:   -630.460410
Extrapolated:  -629.808734

Fermi level: -4.81749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73682    0.06857
  0   316     -4.68935    0.04829
  0   317     -4.61074    0.02495
  0   318     -4.57037    0.01731

  1   315     -4.92040    0.32744
  1   316     -4.91209    0.32014
  1   317     -4.86314    0.27208
  1   318     -4.83006    0.23617



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.77027
  1 Mo    0.00000   -0.00676   -3.09269
  2 Mo    0.00000    0.00005    2.37055
  3 O     2.47709    0.00114   -0.42869
  4 O    -2.47709    0.00114   -0.42869
  5 O    -0.00000    0.00327    2.37623
  6 O     0.00000   -0.00068   -3.05698
  7 Mo    0.00000   -0.19269    0.14726
  8 Mo   -0.00000    0.00101   -0.72638
  9 O     2.62560    0.02487   -0.21565
 10 O    -2.62560    0.02487   -0.21565
 11 O    -0.00000    0.00681    2.33779
 12 O    -0.00000    0.01637    0.01208
 13 Mo    0.00000   -0.01440   -0.01517
 14 Mo   -0.00000    0.02475    0.00198
 15 O     0.01020    0.00081    0.01913
 16 O    -0.01020    0.00081    0.01913
 17 O     0.00000   -0.06384   -0.03337
 18 O    -0.00000    0.00404    0.02473
 19 Mo    0.00000    0.00084    0.01681
 20 Mo   -0.00000    0.31911    0.01044
 21 O    -0.05820    0.02555    0.08077
 22 O     0.05820    0.02555    0.08077
 23 O     0.00000   -0.03536   -0.00531
 24 O     0.00000   -0.00275    0.76853
 25 Mo   -0.00000    0.00115   -3.09334
 26 Mo    0.00000   -0.00341    2.36218
 27 O     2.47617   -0.00089   -0.42880
 28 O    -2.47617   -0.00089   -0.42880
 29 O    -0.00000    0.01025    2.37143
 30 O     0.00000   -0.00741   -3.02229
 31 Mo   -0.00000    0.20796    0.14677
 32 Mo    0.00000   -0.01344   -0.58681
 33 O     2.62620   -0.02015   -0.21581
 34 O    -2.62620   -0.02015   -0.21581
 35 O    -0.00000    0.06661    2.30593
 36 O     0.00000   -0.00926    0.02980
 37 Mo    0.00000   -0.00476    0.02594
 38 Mo    0.00000   -0.00866    0.00662
 39 O    -0.00416   -0.00216    0.01046
 40 O     0.00416   -0.00216    0.01046
 41 O    -0.00000    0.02454   -0.01748
 42 O    -0.00000    0.00288   -0.00603
 43 Mo    0.00000   -0.02680   -0.01874
 44 Mo    0.00000   -0.00809   -0.01492
 45 O     0.05077    0.03550   -0.06763
 46 O    -0.05077    0.03550   -0.06763
 47 O     0.00000   -0.00890    0.01773
 48 O    -0.00000    0.00340    0.76830
 49 Mo    0.00000   -0.00142   -3.08482
 50 Mo   -0.00000    0.00307    2.36346
 51 O     2.46528    0.00011   -0.43020
 52 O    -2.46528    0.00011   -0.43020
 53 O     0.00000   -0.00347    2.36927
 54 O    -0.00000    0.00635   -3.02421
 55 Mo   -0.00000    0.00201    0.38548
 56 Mo   -0.00000    0.00874   -0.59080
 57 O     2.60978    0.00272   -0.24398
 58 O    -2.60978    0.00272   -0.24398
 59 O     0.00000   -0.06183    2.31849
 60 O     0.00000   -0.02308    0.01332
 61 Mo    0.00000   -0.01537    0.00143
 62 Mo    0.00000   -0.02974   -0.00024
 63 O     0.00676   -0.01581    0.00061
 64 O    -0.00676   -0.01581    0.00061
 65 O    -0.00000    0.01676   -0.01806
 66 O     0.00000    0.00007    0.01646
 67 Mo   -0.00000    0.01746   -0.00014
 68 Mo    0.00000   -0.03989    0.08042
 69 O     0.00155    0.00197    0.01647
 70 O    -0.00155    0.00197    0.01647
 71 O     0.00000   -0.03230   -0.00320
 72 N     0.00000   -0.29221    0.04992
 73 N    -0.00000    0.04972    0.03308

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          
            O    O  O              
        Mo   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    1.536612   24.730888    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.746834   25.825116    ( 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  17:29:00  -2.06   +inf  -629.849097    3      1      
iter:   2  17:31:37  -2.62  -2.87  -630.370588    4      1      
iter:   3  17:34:14  -2.99  -2.20  -629.837069    3      1      
iter:   4  17:36:50  -3.32  -2.95  -629.819644    3      1      
iter:   5  17:39:27  -3.60  -3.50  -629.815248    3      1      
iter:   6  17:42:03  -3.74  -3.54  -629.815110    3      1      
iter:   7  17:44:40  -4.01  -3.70  -629.815167    3      1      
iter:   8  17:47:16  -4.27  -3.63  -629.816275    3      1      
iter:   9  17:49:52  -4.56  -4.11  -629.816430    2      1      
iter:  10  17:52:28  -4.80  -3.98  -629.815864    3      1      
iter:  11  17:55:06  -5.12  -3.84  -629.817136    2      1      
iter:  12  17:57:42  -5.45  -3.88  -629.815903    2      1      
iter:  13  18:00:18  -5.59  -4.45  -629.816136    2      1      
iter:  14  18:02:54  -5.87  -4.40  -629.815681    2      1      
iter:  15  18:05:30  -6.32  -4.28  -629.815851    2      1      
iter:  16  18:08:06  -6.45  -4.49  -629.815877    2      1      
iter:  17  18:10:42  -6.75  -4.38  -629.815753    2      1      
iter:  18  18:13:19  -6.78  -4.40  -629.816161    2      1      
iter:  19  18:15:56  -7.33  -4.62  -629.816044    2      1      
iter:  20  18:18:32  -7.49  -4.98  -629.816086    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243544, -43.788075, 0.045218) |e|*Ang

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

Kinetic:       +211.893138
Potential:     -419.093578
External:        +0.000000
XC:            -434.412675
Entropy (-ST):   -1.303242
Local:          +12.448650
--------------------------
Free energy:   -630.467707
Extrapolated:  -629.816086

Fermi level: -4.81679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73621    0.06862
  0   316     -4.68838    0.04819
  0   317     -4.61000    0.02495
  0   318     -4.56953    0.01729

  1   315     -4.91950    0.32727
  1   316     -4.91156    0.32029
  1   317     -4.86254    0.27219
  1   318     -4.82916    0.23595



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77056
  1 Mo    0.00000   -0.00707   -3.09313
  2 Mo    0.00000   -0.00005    2.36980
  3 O     2.47651    0.00114   -0.42901
  4 O    -2.47651    0.00114   -0.42901
  5 O    -0.00000    0.00348    2.37567
  6 O     0.00000   -0.00075   -3.05764
  7 Mo    0.00000   -0.19264    0.14696
  8 Mo   -0.00000    0.00084   -0.72659
  9 O     2.62566    0.02471   -0.21557
 10 O    -2.62566    0.02471   -0.21557
 11 O    -0.00000    0.00689    2.33823
 12 O    -0.00000    0.01554    0.01162
 13 Mo    0.00000   -0.01106   -0.00633
 14 Mo   -0.00000    0.02398    0.00148
 15 O     0.00980    0.00105    0.01864
 16 O    -0.00980    0.00105    0.01864
 17 O     0.00000   -0.02210   -0.02108
 18 O    -0.00000    0.00353    0.02431
 19 Mo    0.00000    0.00292    0.01789
 20 Mo   -0.00000    0.16446    0.02339
 21 O    -0.06030    0.02490    0.07163
 22 O     0.06030    0.02490    0.07163
 23 O     0.00000   -0.03702   -0.00703
 24 O     0.00000   -0.00277    0.76893
 25 Mo   -0.00000    0.00114   -3.09377
 26 Mo    0.00000   -0.00336    2.36144
 27 O     2.47550   -0.00088   -0.42918
 28 O    -2.47550   -0.00088   -0.42918
 29 O    -0.00000    0.00999    2.37033
 30 O     0.00000   -0.00746   -3.02296
 31 Mo   -0.00000    0.20814    0.14657
 32 Mo    0.00000   -0.01316   -0.58492
 33 O     2.62590   -0.02032   -0.21616
 34 O    -2.62590   -0.02032   -0.21616
 35 O    -0.00000    0.06657    2.30604
 36 O     0.00000   -0.00659    0.02708
 37 Mo    0.00000   -0.00021    0.01759
 38 Mo    0.00000   -0.00821    0.00515
 39 O    -0.00351   -0.00248    0.01141
 40 O     0.00351   -0.00248    0.01141
 41 O    -0.00000    0.01998   -0.01231
 42 O     0.00000    0.00193   -0.00473
 43 Mo    0.00000   -0.02464   -0.01915
 44 Mo    0.00000   -0.00650   -0.01379
 45 O     0.03938    0.02744   -0.05020
 46 O    -0.03938    0.02744   -0.05020
 47 O     0.00000   -0.00749    0.01540
 48 O    -0.00000    0.00337    0.76827
 49 Mo    0.00000   -0.00090   -3.08522
 50 Mo   -0.00000    0.00312    2.36274
 51 O     2.46467    0.00011   -0.43055
 52 O    -2.46467    0.00011   -0.43055
 53 O     0.00000   -0.00360    2.36943
 54 O    -0.00000    0.00621   -3.02501
 55 Mo   -0.00000    0.00199    0.38529
 56 Mo   -0.00000    0.00888   -0.59280
 57 O     2.60975    0.00300   -0.24414
 58 O    -2.60975    0.00300   -0.24414
 59 O     0.00000   -0.06186    2.31902
 60 O     0.00000   -0.02037    0.01526
 61 Mo    0.00000   -0.01543    0.00137
 62 Mo    0.00000   -0.02963   -0.00077
 63 O     0.00681   -0.01587    0.00080
 64 O    -0.00681   -0.01587    0.00080
 65 O    -0.00000    0.00951   -0.02275
 66 O     0.00000   -0.00013    0.01690
 67 Mo   -0.00000    0.01501   -0.00055
 68 Mo    0.00000   -0.03739    0.07581
 69 O     0.00155    0.00283    0.01563
 70 O    -0.00155    0.00283    0.01563
 71 O     0.00000   -0.03061   -0.00360
 72 N    -0.00000    0.00252    0.19705
 73 N     0.00000   -0.19687   -0.18362

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          
            O    O  O              
        Mo   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    1.520253   24.735652    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.760340   25.825362    ( 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  18:28:40  -2.74   +inf  -629.815671    3      1      
iter:   2  18:31:18  -3.25  -3.09  -630.018856    3      1      
iter:   3  18:33:57  -3.60  -2.48  -629.815702    3      1      
iter:   4  18:36:35  -4.01  -3.35  -629.814999    3      1      
iter:   5  18:39:12  -4.22  -3.76  -629.812535    3      1      
iter:   6  18:41:49  -4.40  -3.75  -629.813135    3      1      
iter:   7  18:44:28  -4.67  -3.99  -629.813159    2      1      
iter:   8  18:47:05  -4.96  -4.09  -629.813546    2      1      
iter:   9  18:49:43  -5.25  -4.38  -629.814047    2      1      
iter:  10  18:52:21  -5.64  -4.19  -629.812951    2      1      
iter:  11  18:54:59  -5.80  -3.93  -629.813595    3      1      
iter:  12  18:57:36  -5.98  -4.52  -629.813626    2      1      
iter:  13  19:00:13  -6.24  -4.43  -629.813570    2      1      
iter:  14  19:02:50  -6.57  -4.80  -629.813461    2      1      
iter:  15  19:05:25  -7.00  -4.82  -629.813617    2      1      
iter:  16  19:08:01  -7.08  -4.86  -629.813468    2      1      
iter:  17  19:10:37  -7.58  -4.92  -629.813525    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243543, -43.792585, 0.044397) |e|*Ang

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

Kinetic:       +211.579257
Potential:     -418.844265
External:        +0.000000
XC:            -434.347690
Entropy (-ST):   -1.303490
Local:          +12.450918
--------------------------
Free energy:   -630.465270
Extrapolated:  -629.813525

Fermi level: -4.81715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73644    0.06856
  0   316     -4.68906    0.04831
  0   317     -4.61047    0.02497
  0   318     -4.57003    0.01731

  1   315     -4.92009    0.32747
  1   316     -4.91160    0.32001
  1   317     -4.86278    0.27206
  1   318     -4.82976    0.23621



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.77064
  1 Mo    0.00000   -0.00719   -3.09216
  2 Mo    0.00000   -0.00010    2.37073
  3 O     2.47721    0.00115   -0.42871
  4 O    -2.47721    0.00115   -0.42871
  5 O    -0.00000    0.00357    2.37601
  6 O     0.00000   -0.00076   -3.05708
  7 Mo    0.00000   -0.19256    0.14717
  8 Mo   -0.00000    0.00076   -0.72632
  9 O     2.62595    0.02465   -0.21543
 10 O    -2.62595    0.02465   -0.21543
 11 O    -0.00000    0.00691    2.33801
 12 O    -0.00000    0.01523    0.01179
 13 Mo    0.00000   -0.01017   -0.00254
 14 Mo   -0.00000    0.02364    0.00143
 15 O     0.00967    0.00110    0.01837
 16 O    -0.00967    0.00110    0.01837
 17 O     0.00000   -0.00377   -0.01497
 18 O    -0.00000    0.00325    0.02391
 19 Mo    0.00000    0.00397    0.01871
 20 Mo   -0.00000    0.09814    0.02792
 21 O    -0.06125    0.02448    0.06710
 22 O     0.06125    0.02448    0.06710
 23 O     0.00000   -0.03666   -0.00761
 24 O     0.00000   -0.00280    0.76905
 25 Mo   -0.00000    0.00111   -3.09280
 26 Mo    0.00000   -0.00333    2.36238
 27 O     2.47616   -0.00089   -0.42890
 28 O    -2.47616   -0.00089   -0.42890
 29 O    -0.00000    0.00987    2.37039
 30 O     0.00000   -0.00756   -3.02231
 31 Mo   -0.00000    0.20813    0.14681
 32 Mo    0.00000   -0.01313   -0.58401
 33 O     2.62603   -0.02040   -0.21621
 34 O    -2.62603   -0.02040   -0.21621
 35 O    -0.00000    0.06653    2.30566
 36 O     0.00000   -0.00566    0.02611
 37 Mo    0.00000    0.00253    0.01315
 38 Mo    0.00000   -0.00804    0.00556
 39 O    -0.00330   -0.00258    0.01172
 40 O     0.00330   -0.00258    0.01172
 41 O    -0.00000    0.01820   -0.01072
 42 O     0.00000    0.00173   -0.00503
 43 Mo    0.00000   -0.02354   -0.01721
 44 Mo    0.00000   -0.00745   -0.01097
 45 O     0.03213    0.02443   -0.03926
 46 O    -0.03213    0.02443   -0.03926
 47 O     0.00000   -0.00639    0.01529
 48 O    -0.00000    0.00338    0.76821
 49 Mo    0.00000   -0.00066   -3.08427
 50 Mo   -0.00000    0.00315    2.36369
 51 O     2.46535    0.00011   -0.43027
 52 O    -2.46535    0.00011   -0.43027
 53 O     0.00000   -0.00366    2.37004
 54 O    -0.00000    0.00621   -3.02442
 55 Mo   -0.00000    0.00200    0.38544
 56 Mo   -0.00000    0.00903   -0.59354
 57 O     2.60998    0.00313   -0.24407
 58 O    -2.60998    0.00313   -0.24407
 59 O     0.00000   -0.06184    2.31881
 60 O     0.00000   -0.01906    0.01634
 61 Mo    0.00000   -0.01554    0.00157
 62 Mo    0.00000   -0.02952   -0.00004
 63 O     0.00669   -0.01583    0.00071
 64 O    -0.00669   -0.01583    0.00071
 65 O    -0.00000    0.00673   -0.02430
 66 O     0.00000   -0.00040    0.01654
 67 Mo   -0.00000    0.01381    0.00084
 68 Mo    0.00000   -0.03754    0.07207
 69 O     0.00099    0.00291    0.01585
 70 O    -0.00099    0.00291    0.01585
 71 O     0.00000   -0.03101   -0.00398
 72 N    -0.00000    0.12171    0.28046
 73 N     0.00000   -0.22803   -0.39132

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          
            O    O  O              
        Mo   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    1.522812   24.735870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.760016   25.823463    ( 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  19:20:37  -4.25   +inf  -629.821062    3      1      
iter:   2  19:23:15  -3.84  -3.16  -629.976929    3      1      
iter:   3  19:25:55  -4.12  -2.53  -629.815512    3      1      
iter:   4  19:28:33  -4.60  -3.26  -629.815182    3      1      
iter:   5  19:31:09  -5.23  -3.91  -629.815376    3      1      
iter:   6  19:33:45  -5.07  -4.04  -629.814712    3      1      
iter:   7  19:36:21  -5.42  -4.11  -629.815021    2      1      
iter:   8  19:38:58  -5.70  -4.03  -629.814443    2      1      
iter:   9  19:41:36  -6.01  -4.49  -629.814336    2      1      
iter:  10  19:44:13  -6.62  -4.69  -629.814528    2      1      
iter:  11  19:46:50  -6.44  -4.39  -629.814081    2      1      
iter:  12  19:49:27  -6.60  -4.48  -629.814316    2      1      
iter:  13  19:52:03  -6.93  -4.94  -629.814242    2      1      
iter:  14  19:54:39  -7.19  -4.88  -629.814244    2      1      
iter:  15  19:57:15  -7.51  -5.11  -629.814263    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243536, -43.794578, 0.048189) |e|*Ang

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

Kinetic:       +212.013942
Potential:     -419.189433
External:        +0.000000
XC:            -434.437697
Entropy (-ST):   -1.303353
Local:          +12.450602
--------------------------
Free energy:   -630.465940
Extrapolated:  -629.814263

Fermi level: -4.81366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73297    0.06857
  0   316     -4.68561    0.04833
  0   317     -4.60700    0.02498
  0   318     -4.56657    0.01732

  1   315     -4.91662    0.32748
  1   316     -4.90811    0.32001
  1   317     -4.85936    0.27214
  1   318     -4.82626    0.23620



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76993
  1 Mo    0.00000   -0.00717   -3.09289
  2 Mo    0.00000   -0.00009    2.37002
  3 O     2.47731    0.00114   -0.42888
  4 O    -2.47731    0.00114   -0.42888
  5 O    -0.00000    0.00355    2.37621
  6 O     0.00000   -0.00076   -3.05707
  7 Mo    0.00000   -0.19259    0.14733
  8 Mo   -0.00000    0.00078   -0.72607
  9 O     2.62589    0.02468   -0.21517
 10 O    -2.62589    0.02468   -0.21517
 11 O    -0.00000    0.00690    2.33827
 12 O    -0.00000    0.01535    0.01183
 13 Mo    0.00000   -0.01018   -0.00333
 14 Mo   -0.00000    0.02367    0.00091
 15 O     0.00949    0.00114    0.01830
 16 O    -0.00949    0.00114    0.01830
 17 O     0.00000   -0.00599   -0.01333
 18 O    -0.00000    0.00316    0.02359
 19 Mo    0.00000    0.00394    0.01921
 20 Mo   -0.00000    0.10486    0.01573
 21 O    -0.06205    0.02608    0.07167
 22 O     0.06205    0.02608    0.07167
 23 O     0.00000   -0.03609   -0.00437
 24 O     0.00000   -0.00278    0.76834
 25 Mo   -0.00000    0.00110   -3.09352
 26 Mo    0.00000   -0.00332    2.36171
 27 O     2.47627   -0.00088   -0.42908
 28 O    -2.47627   -0.00088   -0.42908
 29 O    -0.00000    0.00989    2.37060
 30 O     0.00000   -0.00752   -3.02231
 31 Mo   -0.00000    0.20817    0.14695
 32 Mo    0.00000   -0.01312   -0.58377
 33 O     2.62598   -0.02041   -0.21591
 34 O    -2.62598   -0.02041   -0.21591
 35 O    -0.00000    0.06655    2.30577
 36 O     0.00000   -0.00569    0.02625
 37 Mo    0.00000    0.00212    0.01332
 38 Mo    0.00000   -0.00806    0.00501
 39 O    -0.00349   -0.00262    0.01147
 40 O     0.00349   -0.00262    0.01147
 41 O    -0.00000    0.01846   -0.01211
 42 O     0.00000    0.00165   -0.00433
 43 Mo    0.00000   -0.02377   -0.01669
 44 Mo    0.00000   -0.00513   -0.01253
 45 O     0.03128    0.02387   -0.03547
 46 O    -0.03128    0.02387   -0.03547
 47 O     0.00000   -0.00736    0.01783
 48 O    -0.00000    0.00336    0.76752
 49 Mo    0.00000   -0.00069   -3.08500
 50 Mo   -0.00000    0.00313    2.36302
 51 O     2.46545    0.00011   -0.43044
 52 O    -2.46545    0.00011   -0.43044
 53 O     0.00000   -0.00365    2.37015
 54 O    -0.00000    0.00618   -3.02441
 55 Mo   -0.00000    0.00199    0.38563
 56 Mo   -0.00000    0.00897   -0.59307
 57 O     2.60995    0.00310   -0.24381
 58 O    -2.60995    0.00310   -0.24381
 59 O     0.00000   -0.06185    2.31890
 60 O     0.00000   -0.01934    0.01621
 61 Mo    0.00000   -0.01559    0.00180
 62 Mo    0.00000   -0.02951   -0.00048
 63 O     0.00661   -0.01582    0.00049
 64 O    -0.00661   -0.01582    0.00049
 65 O    -0.00000    0.00737   -0.02462
 66 O     0.00000   -0.00020    0.01703
 67 Mo   -0.00000    0.01404    0.00042
 68 Mo    0.00000   -0.03746    0.07419
 69 O     0.00103    0.00266    0.01807
 70 O    -0.00103    0.00266    0.01807
 71 O     0.00000   -0.03086   -0.00169
 72 N    -0.00000    0.01880   -0.04785
 73 N     0.00000   -0.14172   -0.06398

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          
            O    O  O              
        Mo   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    1.524610   24.735916    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.760558   25.821313    ( 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  20:04:58  -4.38   +inf  -629.818734    3      1      
iter:   2  20:07:36  -4.03  -3.25  -629.920230    3      1      
iter:   3  20:10:14  -4.30  -2.63  -629.814865    3      1      
iter:   4  20:12:51  -4.77  -3.29  -629.814830    3      1      
iter:   5  20:15:29  -5.37  -3.96  -629.815133    3      1      
iter:   6  20:18:07  -5.18  -4.05  -629.814536    3      1      
iter:   7  20:20:46  -5.54  -4.16  -629.814807    2      1      
iter:   8  20:23:24  -5.80  -4.07  -629.814262    2      1      
iter:   9  20:26:02  -6.12  -4.53  -629.814152    2      1      
iter:  10  20:28:39  -6.76  -4.76  -629.814372    2      1      
iter:  11  20:31:06  -6.57  -4.40  -629.813986    2      1      
iter:  12  20:33:34  -6.69  -4.63  -629.814146    2      1      
iter:  13  20:36:02  -7.04  -5.04  -629.814082    2      1      
iter:  14  20:38:30  -7.21  -4.91  -629.814080    2      1      
iter:  15  20:40:59  -7.69  -5.08  -629.814098    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243516, -43.796443, 0.051229) |e|*Ang

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

Kinetic:       +212.425227
Potential:     -419.520212
External:        +0.000000
XC:            -434.518263
Entropy (-ST):   -1.303244
Local:          +12.450772
--------------------------
Free energy:   -630.465719
Extrapolated:  -629.814098

Fermi level: -4.81071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73004    0.06858
  0   316     -4.68267    0.04833
  0   317     -4.60409    0.02498
  0   318     -4.56364    0.01732

  1   315     -4.91368    0.32750
  1   316     -4.90516    0.32000
  1   317     -4.85646    0.27218
  1   318     -4.82329    0.23618



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76986
  1 Mo    0.00000   -0.00715   -3.09263
  2 Mo    0.00000   -0.00009    2.37006
  3 O     2.47735    0.00114   -0.42887
  4 O    -2.47735    0.00114   -0.42887
  5 O    -0.00000    0.00355    2.37628
  6 O     0.00000   -0.00076   -3.05704
  7 Mo    0.00000   -0.19258    0.14732
  8 Mo   -0.00000    0.00079   -0.72621
  9 O     2.62594    0.02471   -0.21516
 10 O    -2.62594    0.02471   -0.21516
 11 O    -0.00000    0.00690    2.33833
 12 O    -0.00000    0.01538    0.01197
 13 Mo    0.00000   -0.01020   -0.00384
 14 Mo   -0.00000    0.02369    0.00083
 15 O     0.00946    0.00117    0.01844
 16 O    -0.00946    0.00117    0.01844
 17 O     0.00000   -0.00739   -0.01175
 18 O    -0.00000    0.00318    0.02369
 19 Mo    0.00000    0.00372    0.01773
 20 Mo   -0.00000    0.10848    0.00209
 21 O    -0.06237    0.02701    0.07331
 22 O     0.06237    0.02701    0.07331
 23 O     0.00000   -0.03602   -0.00259
 24 O     0.00000   -0.00277    0.76826
 25 Mo   -0.00000    0.00109   -3.09327
 26 Mo    0.00000   -0.00332    2.36177
 27 O     2.47630   -0.00088   -0.42906
 28 O    -2.47630   -0.00088   -0.42906
 29 O    -0.00000    0.00990    2.37066
 30 O     0.00000   -0.00751   -3.02231
 31 Mo   -0.00000    0.20815    0.14694
 32 Mo    0.00000   -0.01311   -0.58385
 33 O     2.62605   -0.02043   -0.21589
 34 O    -2.62605   -0.02043   -0.21589
 35 O    -0.00000    0.06654    2.30576
 36 O     0.00000   -0.00574    0.02644
 37 Mo    0.00000    0.00191    0.01336
 38 Mo    0.00000   -0.00806    0.00497
 39 O    -0.00355   -0.00264    0.01157
 40 O     0.00355   -0.00264    0.01157
 41 O    -0.00000    0.01836   -0.01256
 42 O     0.00000    0.00150   -0.00409
 43 Mo    0.00000   -0.02381   -0.01820
 44 Mo    0.00000   -0.00421   -0.01415
 45 O     0.03096    0.02305   -0.03458
 46 O    -0.03096    0.02305   -0.03458
 47 O     0.00000   -0.00807    0.01890
 48 O    -0.00000    0.00335    0.76745
 49 Mo    0.00000   -0.00070   -3.08476
 50 Mo   -0.00000    0.00313    2.36307
 51 O     2.46548    0.00011   -0.43042
 52 O    -2.46548    0.00011   -0.43042
 53 O     0.00000   -0.00364    2.37019
 54 O    -0.00000    0.00618   -3.02442
 55 Mo   -0.00000    0.00199    0.38564
 56 Mo   -0.00000    0.00894   -0.59303
 57 O     2.61000    0.00310   -0.24382
 58 O    -2.61000    0.00310   -0.24382
 59 O     0.00000   -0.06184    2.31886
 60 O     0.00000   -0.01946    0.01622
 61 Mo    0.00000   -0.01561    0.00203
 62 Mo    0.00000   -0.02952   -0.00044
 63 O     0.00653   -0.01583    0.00053
 64 O    -0.00653   -0.01583    0.00053
 65 O    -0.00000    0.00784   -0.02479
 66 O     0.00000   -0.00004    0.01718
 67 Mo   -0.00000    0.01428   -0.00167
 68 Mo    0.00000   -0.03792    0.07335
 69 O     0.00115    0.00266    0.01851
 70 O    -0.00115    0.00266    0.01851
 71 O     0.00000   -0.03030   -0.00073
 72 N     0.00000   -0.04456   -0.33686
 73 N     0.00000   -0.07455    0.22109

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          
            O    O  O              
        Mo   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    1.521763   24.735500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.765786   25.819804    ( 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  20:46:59  -3.88   +inf  -629.823012    3      1      
iter:   2  20:49:38  -3.85  -3.24  -629.932885    3      1      
iter:   3  20:52:16  -4.16  -2.52  -629.814786    3      1      
iter:   4  20:54:56  -4.67  -3.65  -629.813991    3      1      
iter:   5  20:57:33  -5.13  -4.30  -629.813454    2      1      
iter:   6  21:00:11  -5.35  -4.45  -629.813440    3      1      
iter:   7  21:02:49  -5.66  -4.49  -629.813463    2      1      
iter:   8  21:05:27  -5.91  -4.46  -629.813675    2      1      
iter:   9  21:08:03  -6.20  -4.92  -629.813634    2      1      
iter:  10  21:10:41  -6.42  -4.79  -629.813690    2      1      
iter:  11  21:13:18  -6.71  -4.76  -629.813819    2      1      
iter:  12  21:15:55  -7.02  -4.67  -629.813649    2      1      
iter:  13  21:18:31  -7.11  -5.16  -629.813668    2      1      
iter:  14  21:20:59  -7.48  -5.18  -629.813613    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243515, -43.796205, 0.050256) |e|*Ang

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

Kinetic:       +212.329061
Potential:     -419.444611
External:        +0.000000
XC:            -434.497060
Entropy (-ST):   -1.303343
Local:          +12.450669
--------------------------
Free energy:   -630.465285
Extrapolated:  -629.813613

Fermi level: -4.81150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73079    0.06855
  0   316     -4.68352    0.04835
  0   317     -4.60488    0.02498
  0   318     -4.56440    0.01731

  1   315     -4.91449    0.32751
  1   316     -4.90591    0.31997
  1   317     -4.85722    0.27215
  1   318     -4.82414    0.23625



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.77004
  1 Mo    0.00000   -0.00719   -3.09224
  2 Mo    0.00000   -0.00010    2.37090
  3 O     2.47745    0.00114   -0.42860
  4 O    -2.47745    0.00114   -0.42860
  5 O    -0.00000    0.00357    2.37662
  6 O     0.00000   -0.00077   -3.05681
  7 Mo    0.00000   -0.19256    0.14773
  8 Mo   -0.00000    0.00077   -0.72602
  9 O     2.62590    0.02468   -0.21512
 10 O    -2.62590    0.02468   -0.21512
 11 O    -0.00000    0.00690    2.33821
 12 O    -0.00000    0.01526    0.01194
 13 Mo    0.00000   -0.00961   -0.00205
 14 Mo   -0.00000    0.02366    0.00110
 15 O     0.00945    0.00114    0.01876
 16 O    -0.00945    0.00114    0.01876
 17 O     0.00000   -0.00315   -0.01252
 18 O    -0.00000    0.00320    0.02435
 19 Mo    0.00000    0.00402    0.01654
 20 Mo   -0.00000    0.09310   -0.00019
 21 O    -0.06159    0.02615    0.06853
 22 O     0.06159    0.02615    0.06853
 23 O     0.00000   -0.03612   -0.00344
 24 O     0.00000   -0.00277    0.76846
 25 Mo   -0.00000    0.00109   -3.09288
 26 Mo    0.00000   -0.00332    2.36258
 27 O     2.47640   -0.00088   -0.42880
 28 O    -2.47640   -0.00088   -0.42880
 29 O    -0.00000    0.00989    2.37099
 30 O     0.00000   -0.00753   -3.02207
 31 Mo   -0.00000    0.20815    0.14738
 32 Mo    0.00000   -0.01308   -0.58339
 33 O     2.62598   -0.02043   -0.21590
 34 O    -2.62598   -0.02043   -0.21590
 35 O    -0.00000    0.06654    2.30576
 36 O     0.00000   -0.00544    0.02629
 37 Mo    0.00000    0.00215    0.01330
 38 Mo    0.00000   -0.00809    0.00504
 39 O    -0.00351   -0.00261    0.01204
 40 O     0.00351   -0.00261    0.01204
 41 O    -0.00000    0.01785   -0.01094
 42 O     0.00000    0.00142   -0.00407
 43 Mo    0.00000   -0.02365   -0.01930
 44 Mo    0.00000   -0.00537   -0.01559
 45 O     0.03090    0.02313   -0.03630
 46 O    -0.03090    0.02313   -0.03630
 47 O     0.00000   -0.00768    0.01774
 48 O    -0.00000    0.00335    0.76761
 49 Mo    0.00000   -0.00065   -3.08436
 50 Mo   -0.00000    0.00313    2.36389
 51 O     2.46559    0.00011   -0.43016
 52 O    -2.46559    0.00011   -0.43016
 53 O     0.00000   -0.00367    2.37064
 54 O    -0.00000    0.00617   -3.02418
 55 Mo   -0.00000    0.00200    0.38612
 56 Mo   -0.00000    0.00895   -0.59292
 57 O     2.60994    0.00313   -0.24379
 58 O    -2.60994    0.00313   -0.24379
 59 O     0.00000   -0.06185    2.31891
 60 O     0.00000   -0.01924    0.01650
 61 Mo    0.00000   -0.01566    0.00220
 62 Mo    0.00000   -0.02948   -0.00043
 63 O     0.00649   -0.01583    0.00082
 64 O    -0.00649   -0.01583    0.00082
 65 O    -0.00000    0.00746   -0.02395
 66 O     0.00000   -0.00012    0.01729
 67 Mo   -0.00000    0.01407   -0.00238
 68 Mo    0.00000   -0.03788    0.06928
 69 O     0.00141    0.00274    0.01650
 70 O    -0.00141    0.00274    0.01650
 71 O     0.00000   -0.03036   -0.00185
 72 N     0.00000   -0.01237   -0.25876
 73 N     0.00000   -0.07611    0.13198

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   O  O  O           
        Mo        Mo               
          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    1.501124   24.732768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.804066   25.808201    ( 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  21:26:55  -2.16   +inf  -629.944034    4      1      
iter:   2  21:29:33  -2.42  -2.57  -632.630463    3      1      
iter:   3  21:32:11  -2.80  -1.86  -629.861461    4      1      
iter:   4  21:34:49  -3.17  -2.70  -629.813621    3      1      
iter:   5  21:37:26  -3.60  -3.37  -629.807978    3      1      
iter:   6  21:40:04  -3.75  -3.68  -629.805929    3      1      
iter:   7  21:42:42  -3.97  -3.72  -629.805161    3      1      
iter:   8  21:45:20  -4.15  -3.58  -629.807931    2      1      
iter:   9  21:47:58  -4.47  -3.66  -629.805324    2      1      
iter:  10  21:50:35  -4.80  -3.65  -629.806152    3      1      
iter:  11  21:53:13  -4.87  -3.80  -629.807167    3      1      
iter:  12  21:55:50  -5.03  -3.86  -629.806537    3      1      
iter:  13  21:58:29  -5.29  -4.07  -629.806704    2      1      
iter:  14  22:01:07  -5.69  -4.01  -629.805777    2      1      
iter:  15  22:03:45  -6.05  -4.33  -629.805990    2      1      
iter:  16  22:06:24  -6.45  -4.40  -629.806100    2      1      
iter:  17  22:09:03  -6.24  -4.39  -629.805669    3      1      
iter:  18  22:11:37  -6.31  -4.21  -629.805913    2      1      
iter:  19  22:14:05  -6.71  -4.55  -629.805949    2      1      
iter:  20  22:16:33  -6.76  -4.71  -629.806201    2      1      
iter:  21  22:19:01  -7.06  -4.58  -629.806130    2      1      
iter:  22  22:21:29  -7.02  -4.68  -629.805946    2      1      
iter:  23  22:23:57  -7.32  -4.68  -629.806111    2      1      
iter:  24  22:26:26  -8.07  -4.91  -629.806012    2      1      

Converged after 24 iterations.

Dipole moment: (-59.243547, -43.792418, 0.041235) |e|*Ang

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

Kinetic:       +211.436842
Potential:     -418.724034
External:        +0.000000
XC:            -434.318537
Entropy (-ST):   -1.303829
Local:          +12.451632
--------------------------
Free energy:   -630.457926
Extrapolated:  -629.806012

Fermi level: -4.82029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73956    0.06855
  0   316     -4.69225    0.04833
  0   317     -4.61357    0.02496
  0   318     -4.57315    0.01731

  1   315     -4.92323    0.32747
  1   316     -4.91460    0.31989
  1   317     -4.86590    0.27205
  1   318     -4.83291    0.23623



Forces in eV/Ang:
  0 O    -0.00000    0.00079    0.77049
  1 Mo    0.00000   -0.00742   -3.09269
  2 Mo    0.00000   -0.00016    2.37046
  3 O     2.47733    0.00113   -0.42858
  4 O    -2.47733    0.00113   -0.42858
  5 O    -0.00000    0.00372    2.37610
  6 O     0.00000   -0.00079   -3.05694
  7 Mo    0.00000   -0.19246    0.14761
  8 Mo   -0.00000    0.00063   -0.72543
  9 O     2.62598    0.02451   -0.21501
 10 O    -2.62598    0.02451   -0.21501
 11 O    -0.00000    0.00694    2.33831
 12 O    -0.00000    0.01463    0.01191
 13 Mo    0.00000   -0.00627    0.00517
 14 Mo   -0.00000    0.02312    0.00127
 15 O     0.00930    0.00086    0.01773
 16 O    -0.00930    0.00086    0.01773
 17 O    -0.00000    0.02745   -0.02658
 18 O    -0.00000    0.00287    0.02388
 19 Mo    0.00000    0.00598    0.02298
 20 Mo    0.00000   -0.01571    0.02183
 21 O    -0.06236    0.02191    0.05956
 22 O     0.06236    0.02191    0.05956
 23 O     0.00000   -0.03717   -0.01033
 24 O     0.00000   -0.00283    0.76904
 25 Mo   -0.00000    0.00109   -3.09331
 26 Mo    0.00000   -0.00327    2.36212
 27 O     2.47621   -0.00088   -0.42882
 28 O    -2.47621   -0.00088   -0.42882
 29 O    -0.00000    0.00972    2.37016
 30 O     0.00000   -0.00763   -3.02217
 31 Mo   -0.00000    0.20820    0.14730
 32 Mo    0.00000   -0.01299   -0.58184
 33 O     2.62575   -0.02046   -0.21608
 34 O    -2.62575   -0.02046   -0.21608
 35 O    -0.00000    0.06649    2.30596
 36 O     0.00000   -0.00345    0.02424
 37 Mo    0.00000    0.00365    0.00898
 38 Mo    0.00000   -0.00779    0.00472
 39 O    -0.00291   -0.00236    0.01187
 40 O     0.00291   -0.00236    0.01187
 41 O    -0.00000    0.01645   -0.00760
 42 O     0.00000    0.00125   -0.00470
 43 Mo    0.00000   -0.02209   -0.01424
 44 Mo    0.00000   -0.00692   -0.01077
 45 O     0.02631    0.02409   -0.03045
 46 O    -0.02631    0.02409   -0.03045
 47 O     0.00000   -0.00492    0.01406
 48 O    -0.00000    0.00337    0.76789
 49 Mo    0.00000   -0.00028   -3.08476
 50 Mo   -0.00000    0.00316    2.36342
 51 O     2.46544    0.00012   -0.43016
 52 O    -2.46544    0.00012   -0.43016
 53 O     0.00000   -0.00377    2.37068
 54 O    -0.00000    0.00612   -3.02436
 55 Mo   -0.00000    0.00201    0.38592
 56 Mo   -0.00000    0.00912   -0.59400
 57 O     2.60994    0.00333   -0.24379
 58 O    -2.60994    0.00333   -0.24379
 59 O     0.00000   -0.06186    2.31947
 60 O     0.00000   -0.01722    0.01760
 61 Mo    0.00000   -0.01617    0.00190
 62 Mo    0.00000   -0.02941   -0.00050
 63 O     0.00660   -0.01579    0.00054
 64 O    -0.00660   -0.01579    0.00054
 65 O     0.00000    0.00186   -0.02652
 66 O     0.00000   -0.00054    0.01657
 67 Mo   -0.00000    0.01189    0.00499
 68 Mo    0.00000   -0.03564    0.07086
 69 O     0.00070    0.00351    0.01597
 70 O    -0.00070    0.00351    0.01597
 71 O     0.00000   -0.03133   -0.00512
 72 N    -0.00000    0.28139    0.40833
 73 N     0.00000   -0.33208   -0.49923

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   O  O  O           
        Mo        Mo               
          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    1.515128   24.728491    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.798535   25.804904    ( 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  22:32:24  -3.06   +inf  -629.839490    4      1      
iter:   2  22:35:02  -3.13  -2.86  -630.464803    4      1      
iter:   3  22:37:41  -3.50  -2.21  -629.815810    3      1      
iter:   4  22:40:19  -3.98  -3.07  -629.813185    3      1      
iter:   5  22:42:58  -4.45  -3.61  -629.811744    3      1      
iter:   6  22:45:36  -4.35  -3.90  -629.810593    3      1      
iter:   7  22:48:14  -4.68  -3.82  -629.811091    2      1      
iter:   8  22:50:52  -4.99  -3.80  -629.810041    2      1      
iter:   9  22:53:29  -5.31  -4.28  -629.810015    2      1      
iter:  10  22:56:06  -5.62  -4.33  -629.809481    2      1      
iter:  11  22:58:43  -6.07  -4.22  -629.810267    2      1      
iter:  12  23:01:18  -5.99  -4.10  -629.809647    2      1      
iter:  13  23:03:47  -6.28  -4.41  -629.809680    2      1      
iter:  14  23:06:14  -6.64  -4.60  -629.809886    2      1      
iter:  15  23:08:40  -6.95  -4.77  -629.809881    2      1      
iter:  16  23:11:08  -7.08  -4.86  -629.809873    2      1      
iter:  17  23:13:34  -7.24  -4.95  -629.809707    2      1      
iter:  18  23:16:03  -7.78  -4.86  -629.809850    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243568, -43.790021, 0.045016) |e|*Ang

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

Kinetic:       +212.160149
Potential:     -419.300189
External:        +0.000000
XC:            -434.469177
Entropy (-ST):   -1.303492
Local:          +12.451113
--------------------------
Free energy:   -630.461596
Extrapolated:  -629.809850

Fermi level: -4.81691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73624    0.06858
  0   316     -4.68865    0.04825
  0   317     -4.61015    0.02495
  0   318     -4.56957    0.01728

  1   315     -4.91964    0.32728
  1   316     -4.91151    0.32014
  1   317     -4.86267    0.27220
  1   318     -4.82937    0.23605



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.77042
  1 Mo    0.00000   -0.00731   -3.09282
  2 Mo    0.00000   -0.00013    2.37025
  3 O     2.47684    0.00114   -0.42868
  4 O    -2.47684    0.00114   -0.42868
  5 O    -0.00000    0.00364    2.37579
  6 O     0.00000   -0.00077   -3.05711
  7 Mo    0.00000   -0.19251    0.14693
  8 Mo   -0.00000    0.00070   -0.72626
  9 O     2.62560    0.02460   -0.21538
 10 O    -2.62560    0.02460   -0.21538
 11 O    -0.00000    0.00692    2.33790
 12 O    -0.00000    0.01497    0.01132
 13 Mo    0.00000   -0.00607    0.00193
 14 Mo   -0.00000    0.02335    0.00043
 15 O     0.00935    0.00095    0.01747
 16 O    -0.00935    0.00095    0.01747
 17 O    -0.00000    0.01374   -0.03205
 18 O    -0.00000    0.00295    0.02342
 19 Mo    0.00000    0.00456    0.02073
 20 Mo   -0.00000    0.03278    0.00685
 21 O    -0.06067    0.02294    0.06399
 22 O     0.06067    0.02294    0.06399
 23 O     0.00000   -0.03649   -0.00500
 24 O     0.00000   -0.00282    0.76891
 25 Mo   -0.00000    0.00109   -3.09344
 26 Mo    0.00000   -0.00330    2.36194
 27 O     2.47575   -0.00088   -0.42890
 28 O    -2.47575   -0.00088   -0.42890
 29 O    -0.00000    0.00979    2.37006
 30 O     0.00000   -0.00753   -3.02239
 31 Mo   -0.00000    0.20818    0.14659
 32 Mo    0.00000   -0.01297   -0.58312
 33 O     2.62548   -0.02045   -0.21630
 34 O    -2.62548   -0.02045   -0.21630
 35 O    -0.00000    0.06653    2.30531
 36 O     0.00000   -0.00391    0.02441
 37 Mo    0.00000    0.00073    0.01170
 38 Mo    0.00000   -0.00800    0.00386
 39 O    -0.00317   -0.00244    0.01111
 40 O     0.00317   -0.00244    0.01111
 41 O    -0.00000    0.01806   -0.01044
 42 O     0.00000    0.00162   -0.00455
 43 Mo    0.00000   -0.02217   -0.01623
 44 Mo    0.00000   -0.00563   -0.01367
 45 O     0.03071    0.02636   -0.03460
 46 O    -0.03071    0.02636   -0.03460
 47 O     0.00000   -0.00707    0.01693
 48 O    -0.00000    0.00338    0.76790
 49 Mo    0.00000   -0.00047   -3.08491
 50 Mo   -0.00000    0.00316    2.36324
 51 O     2.46495    0.00012   -0.43025
 52 O    -2.46495    0.00012   -0.43025
 53 O     0.00000   -0.00369    2.37014
 54 O    -0.00000    0.00609   -3.02454
 55 Mo   -0.00000    0.00201    0.38523
 56 Mo   -0.00000    0.00893   -0.59397
 57 O     2.60964    0.00323   -0.24412
 58 O    -2.60964    0.00323   -0.24412
 59 O     0.00000   -0.06188    2.31870
 60 O     0.00000   -0.01851    0.01619
 61 Mo    0.00000   -0.01601    0.00106
 62 Mo    0.00000   -0.02939   -0.00141
 63 O     0.00683   -0.01577    0.00019
 64 O    -0.00683   -0.01577    0.00019
 65 O    -0.00000    0.00423   -0.02566
 66 O     0.00000   -0.00053    0.01670
 67 Mo   -0.00000    0.01270    0.00211
 68 Mo    0.00000   -0.03607    0.07326
 69 O     0.00144    0.00324    0.01632
 70 O    -0.00144    0.00324    0.01632
 71 O     0.00000   -0.03046   -0.00284
 72 N    -0.00000    0.06472   -0.03315
 73 N     0.00000   -0.18315    0.01942

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   O  O  O           
        Mo        Mo               
          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    1.531449   24.720079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.802511   25.798247    ( 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  23:21:59  -3.06   +inf  -629.859086    3      1      
iter:   2  23:24:36  -2.88  -2.71  -631.311765    3      1      
iter:   3  23:27:14  -3.23  -2.02  -629.810847    3      1      
iter:   4  23:29:51  -3.94  -3.52  -629.811880    3      1      
iter:   5  23:32:28  -4.34  -3.71  -629.810755    3      1      
iter:   6  23:35:05  -4.55  -3.76  -629.810784    3      1      
iter:   7  23:37:43  -4.69  -3.99  -629.810851    3      1      
iter:   8  23:40:21  -4.97  -3.95  -629.809848    2      1      
iter:   9  23:42:59  -5.53  -4.11  -629.811336    2      1      
iter:  10  23:45:37  -5.72  -3.88  -629.810262    2      1      
iter:  11  23:48:15  -5.81  -4.50  -629.810000    2      1      
iter:  12  23:50:53  -6.23  -4.32  -629.810002    2      1      
iter:  13  23:53:30  -6.47  -4.43  -629.810137    2      1      
iter:  14  23:56:09  -6.58  -4.73  -629.810147    2      1      
iter:  15  23:58:44  -6.92  -4.80  -629.810361    2      1      
iter:  16  00:01:13  -7.30  -4.65  -629.810212    2      1      
iter:  17  00:03:40  -7.53  -5.03  -629.810283    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243570, -43.781105, 0.042379) |e|*Ang

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

Kinetic:       +212.513131
Potential:     -419.581849
External:        +0.000000
XC:            -434.539785
Entropy (-ST):   -1.303452
Local:          +12.449946
--------------------------
Free energy:   -630.462009
Extrapolated:  -629.810283

Fermi level: -4.81950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73884    0.06858
  0   316     -4.69118    0.04822
  0   317     -4.61269    0.02494
  0   318     -4.57217    0.01728

  1   315     -4.92221    0.32727
  1   316     -4.91425    0.32027
  1   317     -4.86525    0.27219
  1   318     -4.83196    0.23604



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.77062
  1 Mo    0.00000   -0.00721   -3.09314
  2 Mo    0.00000   -0.00010    2.37026
  3 O     2.47654    0.00115   -0.42877
  4 O    -2.47654    0.00115   -0.42877
  5 O    -0.00000    0.00358    2.37529
  6 O     0.00000   -0.00075   -3.05726
  7 Mo    0.00000   -0.19256    0.14676
  8 Mo   -0.00000    0.00076   -0.72644
  9 O     2.62557    0.02467   -0.21556
 10 O    -2.62557    0.02467   -0.21556
 11 O    -0.00000    0.00689    2.33795
 12 O    -0.00000    0.01522    0.01105
 13 Mo    0.00000   -0.00524    0.00069
 14 Mo   -0.00000    0.02358    0.00107
 15 O     0.00946    0.00078    0.01748
 16 O    -0.00946    0.00078    0.01748
 17 O    -0.00000    0.00128   -0.04677
 18 O    -0.00000    0.00311    0.02405
 19 Mo    0.00000    0.00304    0.01919
 20 Mo   -0.00000    0.07999    0.00279
 21 O    -0.05839    0.02148    0.06433
 22 O     0.05839    0.02148    0.06433
 23 O     0.00000   -0.03642   -0.00653
 24 O     0.00000   -0.00283    0.76906
 25 Mo   -0.00000    0.00110   -3.09375
 26 Mo    0.00000   -0.00334    2.36196
 27 O     2.47548   -0.00090   -0.42897
 28 O    -2.47548   -0.00090   -0.42897
 29 O    -0.00000    0.00986    2.36983
 30 O     0.00000   -0.00755   -3.02250
 31 Mo   -0.00000    0.20816    0.14640
 32 Mo    0.00000   -0.01296   -0.58381
 33 O     2.62556   -0.02040   -0.21634
 34 O    -2.62556   -0.02040   -0.21634
 35 O    -0.00000    0.06652    2.30559
 36 O     0.00000   -0.00411    0.02491
 37 Mo    0.00000   -0.00318    0.01677
 38 Mo    0.00000   -0.00829    0.00461
 39 O    -0.00333   -0.00224    0.01063
 40 O     0.00333   -0.00224    0.01063
 41 O    -0.00000    0.02023   -0.01106
 42 O    -0.00000    0.00208   -0.00480
 43 Mo    0.00000   -0.02191   -0.01822
 44 Mo    0.00000   -0.00711   -0.01679
 45 O     0.03766    0.03159   -0.04591
 46 O    -0.03766    0.03159   -0.04591
 47 O     0.00000   -0.00682    0.01530
 48 O    -0.00000    0.00341    0.76820
 49 Mo    0.00000   -0.00064   -3.08522
 50 Mo   -0.00000    0.00316    2.36325
 51 O     2.46467    0.00012   -0.43034
 52 O    -2.46467    0.00012   -0.43034
 53 O     0.00000   -0.00363    2.36950
 54 O    -0.00000    0.00617   -3.02461
 55 Mo   -0.00000    0.00203    0.38501
 56 Mo   -0.00000    0.00878   -0.59345
 57 O     2.60971    0.00314   -0.24424
 58 O    -2.60971    0.00314   -0.24424
 59 O     0.00000   -0.06186    2.31886
 60 O     0.00000   -0.01985    0.01513
 61 Mo    0.00000   -0.01593    0.00103
 62 Mo    0.00000   -0.02930   -0.00098
 63 O     0.00706   -0.01573    0.00029
 64 O    -0.00706   -0.01573    0.00029
 65 O    -0.00000    0.00601   -0.02303
 66 O     0.00000   -0.00061    0.01680
 67 Mo   -0.00000    0.01339    0.00134
 68 Mo    0.00000   -0.03645    0.07446
 69 O     0.00170    0.00329    0.01518
 70 O    -0.00170    0.00329    0.01518
 71 O     0.00000   -0.03150   -0.00476
 72 N     0.00000   -0.05216   -0.13763
 73 N     0.00000   -0.06844    0.20264

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   O  O  O           
        Mo        Mo               
          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    1.544084   24.710585    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.819687   25.787459    ( 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  00:09:26  -2.90   +inf  -629.853688    3      1      
iter:   2  00:12:04  -2.87  -2.71  -631.348180    3      1      
iter:   3  00:14:44  -3.21  -2.01  -629.808244    3      1      
iter:   4  00:17:22  -3.97  -3.60  -629.807575    3      1      
iter:   5  00:20:00  -4.32  -3.70  -629.808343    3      1      
iter:   6  00:22:39  -4.57  -3.74  -629.807318    3      1      
iter:   7  00:25:17  -4.82  -3.92  -629.807819    2      1      
iter:   8  00:27:55  -4.81  -3.92  -629.806285    3      1      
iter:   9  00:30:33  -5.41  -3.45  -629.807498    3      1      
iter:  10  00:33:11  -5.75  -4.15  -629.807322    2      1      
iter:  11  00:35:49  -5.96  -4.37  -629.806907    2      1      
iter:  12  00:38:26  -6.27  -4.41  -629.806863    2      1      
iter:  13  00:41:02  -6.62  -4.36  -629.806994    2      1      
iter:  14  00:43:39  -6.62  -4.74  -629.806864    2      1      
iter:  15  00:46:17  -6.76  -4.58  -629.807301    2      1      
iter:  16  00:48:50  -7.32  -4.46  -629.807185    2      1      
iter:  17  00:51:18  -7.24  -4.69  -629.807113    2      1      
iter:  18  00:53:47  -7.50  -5.03  -629.807079    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243615, -43.770659, 0.037308) |e|*Ang

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

Kinetic:       +212.658963
Potential:     -419.694407
External:        +0.000000
XC:            -434.573183
Entropy (-ST):   -1.303708
Local:          +12.453401
--------------------------
Free energy:   -630.458933
Extrapolated:  -629.807079

Fermi level: -4.82409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74332    0.06853
  0   316     -4.69593    0.04828
  0   317     -4.61728    0.02494
  0   318     -4.57672    0.01727

  1   315     -4.92685    0.32731
  1   316     -4.91877    0.32021
  1   317     -4.86974    0.27209
  1   318     -4.83676    0.23628



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.77091
  1 Mo    0.00000   -0.00719   -3.09262
  2 Mo    0.00000   -0.00007    2.37121
  3 O     2.47689    0.00114   -0.42853
  4 O    -2.47689    0.00114   -0.42853
  5 O    -0.00000    0.00354    2.37541
  6 O     0.00000   -0.00073   -3.05701
  7 Mo    0.00000   -0.19259    0.14691
  8 Mo   -0.00000    0.00077   -0.72599
  9 O     2.62536    0.02467   -0.21555
 10 O    -2.62536    0.02467   -0.21555
 11 O    -0.00000    0.00687    2.33777
 12 O    -0.00000    0.01530    0.01090
 13 Mo    0.00000   -0.00341    0.00084
 14 Mo   -0.00000    0.02372    0.00089
 15 O     0.00944    0.00051    0.01716
 16 O    -0.00944    0.00051    0.01716
 17 O     0.00000   -0.00339   -0.06575
 18 O    -0.00000    0.00323    0.02417
 19 Mo    0.00000    0.00250    0.02090
 20 Mo   -0.00000    0.10061    0.00498
 21 O    -0.05561    0.01855    0.06259
 22 O     0.05561    0.01855    0.06259
 23 O     0.00000   -0.03592   -0.00791
 24 O     0.00000   -0.00283    0.76934
 25 Mo   -0.00000    0.00115   -3.09325
 26 Mo    0.00000   -0.00333    2.36285
 27 O     2.47584   -0.00089   -0.42872
 28 O    -2.47584   -0.00089   -0.42872
 29 O    -0.00000    0.00991    2.37022
 30 O     0.00000   -0.00754   -3.02226
 31 Mo   -0.00000    0.20815    0.14653
 32 Mo    0.00000   -0.01294   -0.58368
 33 O     2.62539   -0.02034   -0.21627
 34 O    -2.62539   -0.02034   -0.21627
 35 O    -0.00000    0.06652    2.30545
 36 O     0.00000   -0.00389    0.02505
 37 Mo    0.00000   -0.00678    0.01995
 38 Mo    0.00000   -0.00836    0.00464
 39 O    -0.00351   -0.00195    0.01007
 40 O     0.00351   -0.00195    0.01007
 41 O    -0.00000    0.02236   -0.01166
 42 O    -0.00000    0.00239   -0.00577
 43 Mo    0.00000   -0.02147   -0.01594
 44 Mo    0.00000   -0.01076   -0.01593
 45 O     0.04292    0.03735   -0.05285
 46 O    -0.04292    0.03735   -0.05285
 47 O     0.00000   -0.00632    0.01476
 48 O    -0.00000    0.00341    0.76854
 49 Mo    0.00000   -0.00074   -3.08471
 50 Mo   -0.00000    0.00313    2.36412
 51 O     2.46501    0.00012   -0.43010
 52 O    -2.46501    0.00012   -0.43010
 53 O     0.00000   -0.00359    2.36970
 54 O    -0.00000    0.00617   -3.02433
 55 Mo   -0.00000    0.00206    0.38507
 56 Mo   -0.00000    0.00866   -0.59262
 57 O     2.60959    0.00310   -0.24420
 58 O    -2.60959    0.00310   -0.24420
 59 O     0.00000   -0.06187    2.31873
 60 O     0.00000   -0.02060    0.01445
 61 Mo    0.00000   -0.01592    0.00015
 62 Mo    0.00000   -0.02937   -0.00130
 63 O     0.00717   -0.01566   -0.00003
 64 O    -0.00717   -0.01566   -0.00003
 65 O    -0.00000    0.00653   -0.02110
 66 O     0.00000   -0.00070    0.01612
 67 Mo   -0.00000    0.01335    0.00529
 68 Mo    0.00000   -0.03765    0.07505
 69 O     0.00150    0.00338    0.01484
 70 O    -0.00150    0.00338    0.01484
 71 O     0.00000   -0.03280   -0.00637
 72 N     0.00000   -0.05594   -0.12275
 73 N     0.00000   -0.09126    0.34817

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   O  O  O           
        Mo        Mo               
          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    1.570000   24.694501    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.850141   25.771065    ( 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  00:59:32  -2.42   +inf  -629.836609    3      1      
iter:   2  01:02:11  -2.89  -2.77  -630.839614    3      1      
iter:   3  01:04:49  -3.29  -2.10  -629.802571    3      1      
iter:   4  01:07:27  -3.91  -3.23  -629.803700    3      1      
iter:   5  01:10:06  -4.41  -3.48  -629.801403    3      1      
iter:   6  01:12:44  -4.29  -3.70  -629.800534    3      1      
iter:   7  01:15:24  -4.49  -3.71  -629.800321    3      1      
iter:   8  01:18:00  -4.90  -3.88  -629.799745    3      1      
iter:   9  01:20:39  -5.30  -4.21  -629.799859    3      1      
iter:  10  01:23:17  -5.55  -4.21  -629.798917    2      1      
iter:  11  01:25:55  -6.21  -3.96  -629.799655    2      1      
iter:  12  01:28:33  -6.31  -4.35  -629.799382    2      1      
iter:  13  01:31:11  -6.34  -4.34  -629.799623    2      1      
iter:  14  01:33:48  -6.48  -4.49  -629.799710    2      1      
iter:  15  01:36:25  -6.67  -4.46  -629.799848    2      1      
iter:  16  01:39:03  -6.67  -4.36  -629.799523    2      1      
iter:  17  01:41:41  -6.97  -4.88  -629.799735    2      1      
iter:  18  01:44:19  -7.29  -4.58  -629.799543    2      1      
iter:  19  01:46:57  -7.51  -5.13  -629.799490    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243634, -43.751281, 0.027761) |e|*Ang

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

Kinetic:       +212.751950
Potential:     -419.759900
External:        +0.000000
XC:            -434.598043
Entropy (-ST):   -1.304109
Local:          +12.458557
--------------------------
Free energy:   -630.451545
Extrapolated:  -629.799490

Fermi level: -4.83313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75234    0.06852
  0   316     -4.70512    0.04834
  0   317     -4.62623    0.02492
  0   318     -4.58608    0.01732

  1   315     -4.93611    0.32750
  1   316     -4.92776    0.32016
  1   317     -4.87857    0.27185
  1   318     -4.84599    0.23649



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77120
  1 Mo    0.00000   -0.00712   -3.09288
  2 Mo    0.00000   -0.00003    2.37100
  3 O     2.47711    0.00114   -0.42853
  4 O    -2.47711    0.00114   -0.42853
  5 O    -0.00000    0.00348    2.37532
  6 O     0.00000   -0.00068   -3.05711
  7 Mo    0.00000   -0.19257    0.14724
  8 Mo   -0.00000    0.00082   -0.72522
  9 O     2.62544    0.02467   -0.21541
 10 O    -2.62544    0.02467   -0.21541
 11 O    -0.00000    0.00682    2.33769
 12 O    -0.00000    0.01556    0.01078
 13 Mo    0.00000   -0.00130    0.00149
 14 Mo   -0.00000    0.02406    0.00262
 15 O     0.00945   -0.00002    0.01738
 16 O    -0.00945   -0.00002    0.01738
 17 O     0.00000   -0.01513   -0.09720
 18 O    -0.00000    0.00352    0.02520
 19 Mo    0.00000    0.00255    0.02371
 20 Mo   -0.00000    0.15064    0.00886
 21 O    -0.05197    0.01406    0.06166
 22 O     0.05197    0.01406    0.06166
 23 O     0.00000   -0.03569   -0.01360
 24 O     0.00000   -0.00285    0.76958
 25 Mo   -0.00000    0.00122   -3.09351
 26 Mo    0.00000   -0.00336    2.36256
 27 O     2.47610   -0.00091   -0.42871
 28 O    -2.47610   -0.00091   -0.42871
 29 O    -0.00000    0.01002    2.37059
 30 O     0.00000   -0.00757   -3.02238
 31 Mo   -0.00000    0.20804    0.14684
 32 Mo    0.00000   -0.01295   -0.58365
 33 O     2.62557   -0.02020   -0.21597
 34 O    -2.62557   -0.02020   -0.21597
 35 O    -0.00000    0.06651    2.30595
 36 O     0.00000   -0.00368    0.02532
 37 Mo    0.00000   -0.01310    0.02810
 38 Mo    0.00000   -0.00857    0.00655
 39 O    -0.00378   -0.00138    0.00970
 40 O     0.00378   -0.00138    0.00970
 41 O    -0.00000    0.02656   -0.01168
 42 O    -0.00000    0.00293   -0.00755
 43 Mo    0.00000   -0.02203   -0.01359
 44 Mo    0.00000   -0.01628   -0.01736
 45 O     0.05472    0.04847   -0.06958
 46 O    -0.05472    0.04847   -0.06958
 47 O     0.00000   -0.00535    0.01275
 48 O    -0.00000    0.00345    0.76894
 49 Mo    0.00000   -0.00095   -3.08495
 50 Mo   -0.00000    0.00311    2.36380
 51 O     2.46525    0.00013   -0.43008
 52 O    -2.46525    0.00013   -0.43008
 53 O     0.00000   -0.00353    2.36962
 54 O    -0.00000    0.00624   -3.02438
 55 Mo   -0.00000    0.00211    0.38536
 56 Mo   -0.00000    0.00848   -0.59110
 57 O     2.60976    0.00301   -0.24401
 58 O    -2.60976    0.00301   -0.24401
 59 O     0.00000   -0.06188    2.31920
 60 O     0.00000   -0.02221    0.01286
 61 Mo    0.00000   -0.01589    0.00042
 62 Mo    0.00000   -0.02951   -0.00024
 63 O     0.00689   -0.01553    0.00021
 64 O    -0.00689   -0.01553    0.00021
 65 O    -0.00000    0.00802   -0.01656
 66 O     0.00000   -0.00080    0.01515
 67 Mo   -0.00000    0.01348    0.01152
 68 Mo    0.00000   -0.03860    0.07721
 69 O     0.00066    0.00369    0.01447
 70 O    -0.00066    0.00369    0.01447
 71 O     0.00000   -0.03493   -0.01005
 72 N     0.00000   -0.12599   -0.09133
 73 N     0.00000   -0.09138    0.23512

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   O  O  O           
        Mo        Mo               
          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    1.591858   24.679540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.881844   25.754434    ( 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  01:54:27  -2.46   +inf  -629.797881    3      1      
iter:   2  01:57:06  -3.28  -3.18  -629.920728    3      1      
iter:   3  01:59:46  -3.76  -2.57  -629.794809    3      1      
iter:   4  02:02:27  -4.23  -3.24  -629.794979    3      1      
iter:   5  02:05:07  -4.45  -3.64  -629.794524    3      1      
iter:   6  02:07:47  -4.33  -3.77  -629.792631    3      1      
iter:   7  02:10:27  -4.80  -3.98  -629.793481    3      1      
iter:   8  02:13:06  -4.98  -3.88  -629.792231    3      1      
iter:   9  02:15:42  -5.36  -4.23  -629.792411    2      1      
iter:  10  02:18:20  -6.01  -4.36  -629.792720    2      1      
iter:  11  02:20:59  -6.14  -4.26  -629.792136    3      1      
iter:  12  02:23:38  -6.29  -4.13  -629.792708    2      1      
iter:  13  02:26:15  -6.42  -4.41  -629.792557    2      1      
iter:  14  02:28:53  -6.87  -4.51  -629.792757    2      1      
iter:  15  02:31:31  -6.89  -4.45  -629.792531    2      1      
iter:  16  02:34:09  -6.85  -4.91  -629.792472    2      1      
iter:  17  02:36:44  -7.64  -5.03  -629.792551    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243663, -43.734738, 0.019469) |e|*Ang

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

Kinetic:       +212.837692
Potential:     -419.818283
External:        +0.000000
XC:            -434.619663
Entropy (-ST):   -1.304232
Local:          +12.459820
--------------------------
Free energy:   -630.444666
Extrapolated:  -629.792551

Fermi level: -4.84135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76055    0.06851
  0   316     -4.71308    0.04824
  0   317     -4.63428    0.02488
  0   318     -4.59403    0.01728

  1   315     -4.94408    0.32728
  1   316     -4.93629    0.32044
  1   317     -4.88679    0.27186
  1   318     -4.85412    0.23638



Forces in eV/Ang:
  0 O    -0.00000    0.00065    0.77165
  1 Mo    0.00000   -0.00707   -3.09312
  2 Mo    0.00000    0.00000    2.37056
  3 O     2.47659    0.00113   -0.42847
  4 O    -2.47659    0.00113   -0.42847
  5 O    -0.00000    0.00341    2.37455
  6 O     0.00000   -0.00065   -3.05738
  7 Mo    0.00000   -0.19262    0.14727
  8 Mo   -0.00000    0.00085   -0.72490
  9 O     2.62501    0.02468   -0.21556
 10 O    -2.62501    0.02468   -0.21556
 11 O    -0.00000    0.00678    2.33705
 12 O    -0.00000    0.01575    0.01011
 13 Mo    0.00000    0.00075    0.00108
 14 Mo   -0.00000    0.02427    0.00272
 15 O     0.00954   -0.00042    0.01672
 16 O    -0.00954   -0.00042    0.01672
 17 O     0.00000   -0.02318   -0.12883
 18 O    -0.00000    0.00364    0.02556
 19 Mo    0.00000    0.00163    0.02580
 20 Mo   -0.00000    0.18571    0.00791
 21 O    -0.04873    0.01025    0.05893
 22 O     0.04873    0.01025    0.05893
 23 O     0.00000   -0.03593   -0.01770
 24 O     0.00000   -0.00289    0.77001
 25 Mo   -0.00000    0.00128   -3.09375
 26 Mo    0.00000   -0.00338    2.36211
 27 O     2.47560   -0.00091   -0.42864
 28 O    -2.47560   -0.00091   -0.42864
 29 O    -0.00000    0.01009    2.37017
 30 O     0.00000   -0.00758   -3.02269
 31 Mo   -0.00000    0.20801    0.14684
 32 Mo    0.00000   -0.01288   -0.58384
 33 O     2.62519   -0.02011   -0.21600
 34 O    -2.62519   -0.02011   -0.21600
 35 O    -0.00000    0.06653    2.30561
 36 O     0.00000   -0.00340    0.02501
 37 Mo    0.00000   -0.01873    0.03395
 38 Mo    0.00000   -0.00875    0.00656
 39 O    -0.00385   -0.00093    0.00860
 40 O     0.00385   -0.00093    0.00860
 41 O    -0.00000    0.03036   -0.01323
 42 O    -0.00000    0.00365   -0.00921
 43 Mo    0.00000   -0.02174   -0.01276
 44 Mo    0.00000   -0.02104   -0.01745
 45 O     0.06594    0.05812   -0.08706
 46 O    -0.06594    0.05812   -0.08706
 47 O     0.00000   -0.00500    0.01035
 48 O    -0.00000    0.00349    0.76950
 49 Mo    0.00000   -0.00113   -3.08514
 50 Mo   -0.00000    0.00310    2.36332
 51 O     2.46474    0.00015   -0.43001
 52 O    -2.46474    0.00015   -0.43001
 53 O     0.00000   -0.00347    2.36885
 54 O    -0.00000    0.00629   -3.02461
 55 Mo   -0.00000    0.00216    0.38531
 56 Mo   -0.00000    0.00825   -0.59013
 57 O     2.60943    0.00295   -0.24410
 58 O    -2.60943    0.00295   -0.24410
 59 O     0.00000   -0.06193    2.31889
 60 O     0.00000   -0.02339    0.01106
 61 Mo    0.00000   -0.01592   -0.00055
 62 Mo    0.00000   -0.02959   -0.00092
 63 O     0.00712   -0.01543    0.00004
 64 O    -0.00712   -0.01543    0.00004
 65 O    -0.00000    0.00892   -0.01429
 66 O     0.00000   -0.00100    0.01427
 67 Mo   -0.00000    0.01346    0.01560
 68 Mo    0.00000   -0.03947    0.08092
 69 O     0.00102    0.00434    0.01219
 70 O    -0.00102    0.00434    0.01219
 71 O     0.00000   -0.03592   -0.01323
 72 N     0.00000   -0.19806    0.01613
 73 N     0.00000   -0.06897    0.15318

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   O  O  O           
        Mo        Mo               
          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    1.615073   24.663965    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.913231   25.737604    ( 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  02:42:30  -2.44   +inf  -629.840238    3      1      
iter:   2  02:45:08  -2.74  -2.67  -631.550698    3      1      
iter:   3  02:47:46  -3.14  -1.98  -629.785421    3      1      
iter:   4  02:50:22  -3.88  -3.47  -629.784832    3      1      
iter:   5  02:53:00  -4.11  -3.64  -629.784620    2      1      
iter:   6  02:55:38  -4.25  -3.63  -629.783430    3      1      
iter:   7  02:58:17  -4.59  -3.52  -629.784076    3      1      
iter:   8  03:00:55  -4.63  -3.75  -629.782906    3      1      
iter:   9  03:03:33  -5.19  -3.29  -629.783380    3      1      
iter:  10  03:06:11  -5.50  -4.01  -629.783062    3      1      
iter:  11  03:08:50  -5.68  -4.23  -629.782462    2      1      
iter:  12  03:11:27  -6.08  -4.22  -629.782599    2      1      
iter:  13  03:14:05  -6.29  -4.39  -629.782647    2      1      
iter:  14  03:16:42  -6.43  -4.47  -629.782350    2      1      
iter:  15  03:19:20  -6.35  -4.17  -629.783214    2      1      
iter:  16  03:21:57  -6.90  -4.21  -629.782941    2      1      
iter:  17  03:24:35  -6.83  -4.53  -629.782790    2      1      
iter:  18  03:27:13  -6.97  -4.97  -629.782690    2      1      
iter:  19  03:29:51  -7.41  -5.07  -629.782691    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243727, -43.717927, 0.009650) |e|*Ang

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

Kinetic:       +212.923937
Potential:     -419.873978
External:        +0.000000
XC:            -434.643366
Entropy (-ST):   -1.304753
Local:          +12.463093
--------------------------
Free energy:   -630.435067
Extrapolated:  -629.782691

Fermi level: -4.85050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76963    0.06848
  0   316     -4.72257    0.04837
  0   317     -4.64342    0.02488
  0   318     -4.60354    0.01734

  1   315     -4.95353    0.32755
  1   316     -4.94526    0.32028
  1   317     -4.89570    0.27161
  1   318     -4.86361    0.23676



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77170
  1 Mo    0.00000   -0.00701   -3.09351
  2 Mo    0.00000    0.00005    2.37090
  3 O     2.47692    0.00114   -0.42868
  4 O    -2.47692    0.00114   -0.42868
  5 O    -0.00000    0.00335    2.37424
  6 O     0.00000   -0.00059   -3.05791
  7 Mo    0.00000   -0.19260    0.14708
  8 Mo   -0.00000    0.00090   -0.72490
  9 O     2.62523    0.02472   -0.21594
 10 O    -2.62523    0.02472   -0.21594
 11 O    -0.00000    0.00673    2.33694
 12 O    -0.00000    0.01598    0.01000
 13 Mo    0.00000    0.00268    0.00157
 14 Mo   -0.00000    0.02463    0.00397
 15 O     0.00963   -0.00088    0.01660
 16 O    -0.00963   -0.00088    0.01660
 17 O     0.00000   -0.03269   -0.15916
 18 O    -0.00000    0.00411    0.02585
 19 Mo    0.00000    0.00133    0.03090
 20 Mo   -0.00000    0.22098    0.00118
 21 O    -0.04721    0.00580    0.06023
 22 O     0.04721    0.00580    0.06023
 23 O     0.00000   -0.03726   -0.02157
 24 O     0.00000   -0.00290    0.77002
 25 Mo   -0.00000    0.00135   -3.09414
 26 Mo    0.00000   -0.00339    2.36240
 27 O     2.47596   -0.00092   -0.42883
 28 O    -2.47596   -0.00092   -0.42883
 29 O    -0.00000    0.01018    2.37027
 30 O     0.00000   -0.00761   -3.02320
 31 Mo   -0.00000    0.20791    0.14664
 32 Mo    0.00000   -0.01291   -0.58456
 33 O     2.62547   -0.01999   -0.21622
 34 O    -2.62547   -0.01999   -0.21622
 35 O    -0.00000    0.06644    2.30590
 36 O     0.00000   -0.00310    0.02529
 37 Mo    0.00000   -0.02496    0.04170
 38 Mo    0.00000   -0.00896    0.00839
 39 O    -0.00404   -0.00044    0.00796
 40 O     0.00404   -0.00044    0.00796
 41 O    -0.00000    0.03452   -0.01215
 42 O    -0.00000    0.00449   -0.01060
 43 Mo    0.00000   -0.02163   -0.01127
 44 Mo    0.00000   -0.02365   -0.02372
 45 O     0.07942    0.06950   -0.10536
 46 O    -0.07942    0.06950   -0.10536
 47 O     0.00000   -0.00227    0.00767
 48 O    -0.00000    0.00352    0.76966
 49 Mo    0.00000   -0.00133   -3.08554
 50 Mo   -0.00000    0.00306    2.36358
 51 O     2.46508    0.00015   -0.43022
 52 O    -2.46508    0.00015   -0.43022
 53 O     0.00000   -0.00341    2.36851
 54 O    -0.00000    0.00634   -3.02506
 55 Mo   -0.00000    0.00222    0.38495
 56 Mo   -0.00000    0.00808   -0.58948
 57 O     2.60978    0.00284   -0.24438
 58 O    -2.60978    0.00284   -0.24438
 59 O     0.00000   -0.06186    2.31922
 60 O     0.00000   -0.02480    0.00964
 61 Mo    0.00000   -0.01581   -0.00042
 62 Mo    0.00000   -0.02972   -0.00008
 63 O     0.00735   -0.01531   -0.00008
 64 O    -0.00735   -0.01531   -0.00008
 65 O    -0.00000    0.00999   -0.01025
 66 O     0.00000   -0.00147    0.01355
 67 Mo   -0.00000    0.01321    0.02236
 68 Mo    0.00000   -0.03919    0.08552
 69 O     0.00035    0.00517    0.01204
 70 O    -0.00035    0.00517    0.01204
 71 O     0.00000   -0.03868   -0.01653
 72 N     0.00000   -0.22006    0.22757
 73 N     0.00000   -0.05699    0.07379

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    1.635719   24.651956    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.945334   25.723039    ( 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  03:39:41  -2.49   +inf  -629.775740    3      1      
iter:   2  03:42:19  -3.40  -3.48  -629.779033    3      1      
iter:   3  03:44:58  -3.95  -3.33  -629.775040    3      1      
iter:   4  03:47:38  -4.41  -3.24  -629.776959    2      1      
iter:   5  03:50:16  -4.48  -3.52  -629.774765    3      1      
iter:   6  03:52:54  -4.37  -3.77  -629.772775    3      1      
iter:   7  03:55:32  -4.83  -4.04  -629.773612    2      1      
iter:   8  03:58:11  -5.09  -3.95  -629.772622    3      1      
iter:   9  04:00:48  -5.43  -4.25  -629.772743    3      1      
iter:  10  04:03:26  -6.14  -4.41  -629.772990    2      1      
iter:  11  04:06:04  -6.33  -4.33  -629.772574    2      1      
iter:  12  04:08:42  -6.41  -4.26  -629.772932    2      1      
iter:  13  04:11:20  -6.56  -4.59  -629.772801    2      1      
iter:  14  04:13:56  -7.00  -4.61  -629.772991    2      1      
iter:  15  04:16:33  -6.90  -4.60  -629.772908    2      1      
iter:  16  04:19:10  -6.98  -4.78  -629.772761    2      1      
iter:  17  04:21:47  -7.36  -4.69  -629.773010    2      1      
iter:  18  04:24:22  -7.42  -4.58  -629.772778    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243734, -43.705376, 0.002797) |e|*Ang

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

Kinetic:       +213.025498
Potential:     -419.940551
External:        +0.000000
XC:            -434.666487
Entropy (-ST):   -1.305022
Local:          +12.461273
--------------------------
Free energy:   -630.425289
Extrapolated:  -629.772778

Fermi level: -4.85696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77597    0.06843
  0   316     -4.72915    0.04842
  0   317     -4.64981    0.02487
  0   318     -4.60992    0.01732

  1   315     -4.96002    0.32757
  1   316     -4.95174    0.32030
  1   317     -4.90204    0.27148
  1   318     -4.87024    0.23696



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.77173
  1 Mo    0.00000   -0.00696   -3.09291
  2 Mo   -0.00000    0.00007    2.37110
  3 O     2.47753    0.00114   -0.42825
  4 O    -2.47753    0.00114   -0.42825
  5 O    -0.00000    0.00329    2.37438
  6 O     0.00000   -0.00059   -3.05726
  7 Mo    0.00000   -0.19263    0.14817
  8 Mo   -0.00000    0.00092   -0.72326
  9 O     2.62510    0.02469   -0.21521
 10 O    -2.62510    0.02469   -0.21521
 11 O    -0.00000    0.00669    2.33705
 12 O    -0.00000    0.01617    0.01047
 13 Mo    0.00000    0.00370    0.00167
 14 Mo   -0.00000    0.02505    0.00545
 15 O     0.00970   -0.00117    0.01722
 16 O    -0.00970   -0.00117    0.01722
 17 O     0.00000   -0.03988   -0.18295
 18 O    -0.00000    0.00441    0.02628
 19 Mo    0.00000    0.00097    0.03399
 20 Mo   -0.00000    0.24962   -0.00689
 21 O    -0.04635    0.00306    0.06109
 22 O     0.04635    0.00306    0.06109
 23 O     0.00000   -0.03892   -0.02571
 24 O     0.00000   -0.00293    0.77002
 25 Mo   -0.00000    0.00141   -3.09359
 26 Mo    0.00000   -0.00340    2.36256
 27 O     2.47658   -0.00092   -0.42841
 28 O    -2.47658   -0.00092   -0.42841
 29 O    -0.00000    0.01026    2.37069
 30 O     0.00000   -0.00762   -3.02256
 31 Mo   -0.00000    0.20783    0.14781
 32 Mo    0.00000   -0.01286   -0.58335
 33 O     2.62545   -0.01989   -0.21536
 34 O    -2.62545   -0.01989   -0.21536
 35 O    -0.00000    0.06645    2.30633
 36 O     0.00000   -0.00288    0.02597
 37 Mo    0.00000   -0.02940    0.04775
 38 Mo    0.00000   -0.00935    0.01015
 39 O    -0.00414    0.00003    0.00819
 40 O     0.00414    0.00003    0.00819
 41 O    -0.00000    0.03785   -0.01240
 42 O    -0.00000    0.00491   -0.01210
 43 Mo    0.00000   -0.02197   -0.01099
 44 Mo    0.00000   -0.02709   -0.02629
 45 O     0.09104    0.07762   -0.12287
 46 O    -0.09104    0.07762   -0.12287
 47 O     0.00000   -0.00100    0.00613
 48 O    -0.00000    0.00355    0.76978
 49 Mo    0.00000   -0.00149   -3.08493
 50 Mo   -0.00000    0.00305    2.36375
 51 O     2.46569    0.00015   -0.42977
 52 O    -2.46569    0.00015   -0.42977
 53 O     0.00000   -0.00335    2.36866
 54 O    -0.00000    0.00642   -3.02431
 55 Mo   -0.00000    0.00231    0.38603
 56 Mo   -0.00000    0.00790   -0.58729
 57 O     2.60974    0.00282   -0.24361
 58 O    -2.60974    0.00282   -0.24361
 59 O     0.00000   -0.06190    2.31954
 60 O     0.00000   -0.02584    0.00871
 61 Mo    0.00000   -0.01596    0.00004
 62 Mo    0.00000   -0.02984    0.00086
 63 O     0.00728   -0.01531    0.00073
 64 O    -0.00728   -0.01531    0.00073
 65 O    -0.00000    0.01096   -0.00777
 66 O     0.00000   -0.00163    0.01327
 67 Mo   -0.00000    0.01349    0.02666
 68 Mo    0.00000   -0.03952    0.08836
 69 O     0.00035    0.00629    0.01081
 70 O    -0.00035    0.00629    0.01081
 71 O     0.00000   -0.03947   -0.01892
 72 N     0.00000   -0.20185    0.29284
 73 N     0.00000   -0.04375    0.03777

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    1.646337   24.645647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.978873   25.711534    ( 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  04:37:35  -2.58   +inf  -629.788574    3      1      
iter:   2  04:40:13  -3.12  -2.98  -630.179363    3      1      
iter:   3  04:42:50  -3.47  -2.26  -629.767072    3      1      
iter:   4  04:45:27  -3.94  -3.56  -629.767067    3      1      
iter:   5  04:48:06  -4.28  -3.69  -629.765217    3      1      
iter:   6  04:50:36  -4.27  -3.88  -629.764541    3      1      
iter:   7  04:52:59  -4.51  -3.97  -629.764853    2      1      
iter:   8  04:55:22  -4.93  -4.21  -629.765235    2      1      
iter:   9  04:57:44  -5.32  -4.41  -629.764808    2      1      
iter:  10  05:00:07  -5.65  -4.25  -629.765557    2      1      
iter:  11  05:02:30  -5.87  -4.16  -629.765545    3      1      
iter:  12  05:04:52  -6.26  -4.13  -629.764810    2      1      
iter:  13  05:07:15  -6.48  -4.39  -629.764967    2      1      
iter:  14  05:09:37  -6.64  -4.73  -629.764879    2      1      
iter:  15  05:12:00  -6.80  -4.54  -629.765036    2      1      
iter:  16  05:14:23  -7.10  -4.88  -629.764970    2      1      
iter:  17  05:16:45  -7.49  -4.79  -629.765004    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243764, -43.695956, -0.003251) |e|*Ang

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

Kinetic:       +212.863521
Potential:     -419.801535
External:        +0.000000
XC:            -434.637373
Entropy (-ST):   -1.305233
Local:          +12.463000
--------------------------
Free energy:   -630.417620
Extrapolated:  -629.765004

Fermi level: -4.86282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.78187    0.06844
  0   316     -4.73502    0.04842
  0   317     -4.65565    0.02486
  0   318     -4.61593    0.01735

  1   315     -4.96595    0.32763
  1   316     -4.95760    0.32029
  1   317     -4.90785    0.27143
  1   318     -4.87614    0.23699



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.77177
  1 Mo    0.00000   -0.00699   -3.09333
  2 Mo   -0.00000    0.00009    2.37062
  3 O     2.47746    0.00115   -0.42832
  4 O    -2.47746    0.00115   -0.42832
  5 O    -0.00000    0.00330    2.37388
  6 O     0.00000   -0.00053   -3.05805
  7 Mo    0.00000   -0.19256    0.14810
  8 Mo   -0.00000    0.00092   -0.72284
  9 O     2.62518    0.02471   -0.21514
 10 O    -2.62518    0.02471   -0.21514
 11 O    -0.00000    0.00667    2.33681
 12 O    -0.00000    0.01604    0.01012
 13 Mo   -0.00000    0.00469    0.00300
 14 Mo   -0.00000    0.02496    0.00611
 15 O     0.00955   -0.00142    0.01733
 16 O    -0.00955   -0.00142    0.01733
 17 O     0.00000   -0.03739   -0.19552
 18 O    -0.00000    0.00469    0.02582
 19 Mo    0.00000    0.00099    0.03774
 20 Mo   -0.00000    0.24079   -0.00534
 21 O    -0.04670    0.00117    0.06056
 22 O     0.04670    0.00117    0.06056
 23 O     0.00000   -0.03912   -0.02930
 24 O     0.00000   -0.00295    0.77005
 25 Mo   -0.00000    0.00147   -3.09395
 26 Mo    0.00000   -0.00342    2.36210
 27 O     2.47651   -0.00095   -0.42846
 28 O    -2.47651   -0.00095   -0.42846
 29 O    -0.00000    0.01024    2.37036
 30 O     0.00000   -0.00767   -3.02332
 31 Mo   -0.00000    0.20781    0.14764
 32 Mo    0.00000   -0.01281   -0.58301
 33 O     2.62544   -0.01983   -0.21532
 34 O    -2.62544   -0.01983   -0.21532
 35 O    -0.00000    0.06641    2.30606
 36 O     0.00000   -0.00234    0.02537
 37 Mo    0.00000   -0.03140    0.05022
 38 Mo    0.00000   -0.00912    0.01122
 39 O    -0.00424    0.00013    0.00828
 40 O     0.00424    0.00013    0.00828
 41 O    -0.00000    0.04020   -0.01171
 42 O    -0.00000    0.00535   -0.01259
 43 Mo    0.00000   -0.02099   -0.00985
 44 Mo    0.00000   -0.02947   -0.02916
 45 O     0.09539    0.08280   -0.13016
 46 O    -0.09539    0.08280   -0.13016
 47 O    -0.00000    0.00049    0.00296
 48 O    -0.00000    0.00358    0.76981
 49 Mo    0.00000   -0.00152   -3.08525
 50 Mo   -0.00000    0.00305    2.36321
 51 O     2.46565    0.00016   -0.42983
 52 O    -2.46565    0.00016   -0.42983
 53 O     0.00000   -0.00332    2.36825
 54 O    -0.00000    0.00640   -3.02510
 55 Mo   -0.00000    0.00229    0.38585
 56 Mo   -0.00000    0.00779   -0.58664
 57 O     2.60986    0.00275   -0.24356
 58 O    -2.60986    0.00275   -0.24356
 59 O     0.00000   -0.06189    2.31952
 60 O     0.00000   -0.02582    0.00813
 61 Mo    0.00000   -0.01590    0.00030
 62 Mo    0.00000   -0.02998    0.00142
 63 O     0.00725   -0.01509    0.00113
 64 O    -0.00725   -0.01509    0.00113
 65 O    -0.00000    0.01021   -0.00696
 66 O     0.00000   -0.00200    0.01254
 67 Mo   -0.00000    0.01267    0.03040
 68 Mo    0.00000   -0.03982    0.09191
 69 O    -0.00007    0.00690    0.01018
 70 O     0.00007    0.00690    0.01018
 71 O     0.00000   -0.04115   -0.02140
 72 N     0.00000   -0.12213    0.49951
 73 N     0.00000   -0.14681   -0.18514

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    1.658315   24.642600    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.991123   25.710333    ( 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  05:35:57  -3.20   +inf  -629.815521    3      1      
iter:   2  05:38:21  -3.04  -2.78  -630.862770    3      1      
iter:   3  05:40:45  -3.38  -2.06  -629.771566    3      1      
iter:   4  05:43:08  -3.86  -3.08  -629.762946    3      1      
iter:   5  05:45:29  -4.48  -3.69  -629.761407    3      1      
iter:   6  05:47:51  -4.72  -4.06  -629.760510    3      1      
iter:   7  05:50:14  -5.00  -4.16  -629.760168    3      1      
iter:   8  05:52:36  -5.27  -4.04  -629.760752    2      1      
iter:   9  05:54:59  -5.67  -4.38  -629.760296    2      1      
iter:  10  05:57:22  -5.97  -4.21  -629.760585    2      1      
iter:  11  05:59:45  -6.03  -4.40  -629.760772    2      1      
iter:  12  06:02:08  -6.47  -4.42  -629.760672    2      1      
iter:  13  06:04:31  -6.62  -4.64  -629.760638    2      1      
iter:  14  06:06:54  -6.81  -4.74  -629.760435    2      1      
iter:  15  06:09:17  -7.18  -4.66  -629.760639    2      1      
iter:  16  06:11:38  -7.36  -4.78  -629.760495    2      1      
iter:  17  06:14:00  -7.45  -4.84  -629.760444    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243787, -43.690545, -0.006885) |e|*Ang

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

Kinetic:       +212.591350
Potential:     -419.576902
External:        +0.000000
XC:            -434.584857
Entropy (-ST):   -1.305475
Local:          +12.462703
--------------------------
Free energy:   -630.413181
Extrapolated:  -629.760444

Fermi level: -4.86615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.78513    0.06841
  0   316     -4.73859    0.04851
  0   317     -4.65900    0.02487
  0   318     -4.61945    0.01738

  1   315     -4.96949    0.32781
  1   316     -4.96077    0.32015
  1   317     -4.91104    0.27128
  1   318     -4.87969    0.23725



Forces in eV/Ang:
  0 O    -0.00000    0.00056    0.77182
  1 Mo    0.00000   -0.00696   -3.09357
  2 Mo   -0.00000    0.00011    2.37076
  3 O     2.47781    0.00113   -0.42833
  4 O    -2.47781    0.00113   -0.42833
  5 O    -0.00000    0.00326    2.37422
  6 O     0.00000   -0.00050   -3.05774
  7 Mo    0.00000   -0.19258    0.14858
  8 Mo   -0.00000    0.00095   -0.72244
  9 O     2.62532    0.02472   -0.21526
 10 O    -2.62532    0.02472   -0.21526
 11 O    -0.00000    0.00665    2.33691
 12 O    -0.00000    0.01621    0.01043
 13 Mo    0.00000    0.00331    0.00138
 14 Mo   -0.00000    0.02515    0.00644
 15 O     0.00965   -0.00152    0.01737
 16 O    -0.00965   -0.00152    0.01737
 17 O     0.00000   -0.04400   -0.19880
 18 O    -0.00000    0.00475    0.02641
 19 Mo    0.00000    0.00126    0.04092
 20 Mo   -0.00000    0.26772    0.00363
 21 O    -0.04793    0.00089    0.06370
 22 O     0.04793    0.00089    0.06370
 23 O     0.00000   -0.04066   -0.03009
 24 O     0.00000   -0.00294    0.77007
 25 Mo   -0.00000    0.00151   -3.09419
 26 Mo    0.00000   -0.00341    2.36221
 27 O     2.47687   -0.00093   -0.42847
 28 O    -2.47687   -0.00093   -0.42847
 29 O    -0.00000    0.01031    2.37084
 30 O     0.00000   -0.00768   -3.02301
 31 Mo   -0.00000    0.20776    0.14812
 32 Mo    0.00000   -0.01290   -0.58309
 33 O     2.62564   -0.01976   -0.21537
 34 O    -2.62564   -0.01976   -0.21537
 35 O    -0.00000    0.06638    2.30626
 36 O     0.00000   -0.00274    0.02601
 37 Mo    0.00000   -0.03234    0.05272
 38 Mo    0.00000   -0.00923    0.01196
 39 O    -0.00426    0.00028    0.00801
 40 O     0.00426    0.00028    0.00801
 41 O    -0.00000    0.04174   -0.01131
 42 O    -0.00000    0.00568   -0.01338
 43 Mo    0.00000   -0.02157   -0.00914
 44 Mo    0.00000   -0.03025   -0.03100
 45 O     0.10235    0.08636   -0.14056
 46 O    -0.10235    0.08636   -0.14056
 47 O    -0.00000    0.00169    0.00277
 48 O    -0.00000    0.00358    0.76992
 49 Mo    0.00000   -0.00164   -3.08551
 50 Mo   -0.00000    0.00302    2.36331
 51 O     2.46599    0.00017   -0.42984
 52 O    -2.46599    0.00017   -0.42984
 53 O     0.00000   -0.00330    2.36847
 54 O    -0.00000    0.00643   -3.02474
 55 Mo   -0.00000    0.00233    0.38632
 56 Mo   -0.00000    0.00782   -0.58603
 57 O     2.61004    0.00270   -0.24362
 58 O    -2.61004    0.00270   -0.24362
 59 O     0.00000   -0.06187    2.31972
 60 O     0.00000   -0.02623    0.00788
 61 Mo    0.00000   -0.01581    0.00044
 62 Mo    0.00000   -0.03005    0.00167
 63 O     0.00711   -0.01506    0.00092
 64 O    -0.00711   -0.01506    0.00092
 65 O    -0.00000    0.01115   -0.00547
 66 O     0.00000   -0.00198    0.01244
 67 Mo   -0.00000    0.01261    0.03398
 68 Mo    0.00000   -0.03975    0.09514
 69 O    -0.00052    0.00758    0.00997
 70 O     0.00052    0.00758    0.00997
 71 O     0.00000   -0.04169   -0.02175
 72 N     0.00000   -0.06471    0.71590
 73 N     0.00000   -0.18504   -0.40720

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    1.695106   24.633447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.998192   25.706122    ( 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  06:34:13  -2.48   +inf  -629.780199    3      1      
iter:   2  06:36:38  -3.02  -2.91  -630.164128    2      1      
iter:   3  06:39:01  -3.40  -2.26  -629.755281    3      1      
iter:   4  06:41:25  -3.86  -3.33  -629.751752    3      1      
iter:   5  06:43:47  -4.08  -3.46  -629.752192    3      1      
iter:   6  06:46:10  -4.03  -3.47  -629.748218    3      1      
iter:   7  06:48:33  -4.24  -3.88  -629.748823    2      1      
iter:   8  06:50:55  -4.71  -3.75  -629.746577    3      1      
iter:   9  06:53:17  -5.02  -3.68  -629.747393    3      1      
iter:  10  06:55:40  -5.31  -4.23  -629.747436    2      1      
iter:  11  06:58:03  -5.57  -4.27  -629.746897    3      1      
iter:  12  07:00:26  -5.86  -3.91  -629.747285    3      1      
iter:  13  07:02:48  -5.97  -4.34  -629.747558    2      1      
iter:  14  07:05:11  -6.43  -4.54  -629.747305    2      1      
iter:  15  07:07:34  -6.57  -4.44  -629.747539    2      1      
iter:  16  07:09:56  -6.55  -4.65  -629.747484    2      1      
iter:  17  07:12:19  -6.99  -4.82  -629.747428    2      1      
iter:  18  07:14:42  -7.39  -5.05  -629.747407    2      1      
iter:  19  07:17:03  -7.66  -5.19  -629.747396    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243774, -43.683720, -0.003164) |e|*Ang

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

Kinetic:       +213.340134
Potential:     -420.162199
External:        +0.000000
XC:            -434.734230
Entropy (-ST):   -1.305009
Local:          +12.461403
--------------------------
Free energy:   -630.399901
Extrapolated:  -629.747396

Fermi level: -4.86275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.78175    0.06842
  0   316     -4.73479    0.04836
  0   317     -4.65551    0.02485
  0   318     -4.61545    0.01728

  1   315     -4.96561    0.32739
  1   316     -4.95777    0.32051
  1   317     -4.90787    0.27152
  1   318     -4.87596    0.23688



Forces in eV/Ang:
  0 O    -0.00000    0.00048    0.77205
  1 Mo    0.00000   -0.00663   -3.09263
  2 Mo   -0.00000    0.00020    2.37117
  3 O     2.47723    0.00113   -0.42807
  4 O    -2.47723    0.00113   -0.42807
  5 O    -0.00000    0.00309    2.37409
  6 O     0.00000   -0.00043   -3.05726
  7 Mo    0.00000   -0.19272    0.14818
  8 Mo   -0.00000    0.00109   -0.72347
  9 O     2.62459    0.02489   -0.21553
 10 O    -2.62459    0.02489   -0.21553
 11 O    -0.00000    0.00656    2.33634
 12 O    -0.00000    0.01693    0.01074
 13 Mo    0.00000   -0.00126   -0.00924
 14 Mo   -0.00000    0.02581    0.00538
 15 O     0.00987   -0.00153    0.01722
 16 O    -0.00987   -0.00153    0.01722
 17 O     0.00000   -0.07517   -0.20330
 18 O    -0.00000    0.00512    0.02634
 19 Mo    0.00000   -0.00024    0.03664
 20 Mo   -0.00000    0.38471   -0.03575
 21 O    -0.04762    0.00483    0.07070
 22 O     0.04762    0.00483    0.07070
 23 O     0.00000   -0.03959   -0.02560
 24 O     0.00000   -0.00291    0.77024
 25 Mo   -0.00000    0.00144   -3.09327
 26 Mo    0.00000   -0.00347    2.36266
 27 O     2.47637   -0.00094   -0.42816
 28 O    -2.47637   -0.00094   -0.42816
 29 O    -0.00000    0.01053    2.37107
 30 O     0.00000   -0.00756   -3.02268
 31 Mo   -0.00000    0.20769    0.14770
 32 Mo    0.00000   -0.01313   -0.58555
 33 O     2.62517   -0.01967   -0.21527
 34 O    -2.62517   -0.01967   -0.21527
 35 O    -0.00000    0.06645    2.30580
 36 O     0.00000   -0.00528    0.02825
 37 Mo    0.00000   -0.03600    0.05749
 38 Mo    0.00000   -0.00976    0.01087
 39 O    -0.00481    0.00032    0.00662
 40 O     0.00481    0.00032    0.00662
 41 O    -0.00000    0.04513   -0.01820
 42 O    -0.00000    0.00602   -0.01358
 43 Mo    0.00000   -0.02311   -0.01401
 44 Mo    0.00000   -0.02920   -0.03421
 45 O     0.11896    0.09246   -0.15911
 46 O    -0.11896    0.09246   -0.15911
 47 O     0.00000   -0.00198    0.00699
 48 O    -0.00000    0.00359    0.77043
 49 Mo    0.00000   -0.00207   -3.08463
 50 Mo   -0.00000    0.00299    2.36374
 51 O     2.46544    0.00017   -0.42955
 52 O    -2.46544    0.00017   -0.42955
 53 O     0.00000   -0.00318    2.36769
 54 O    -0.00000    0.00649   -3.02426
 55 Mo   -0.00000    0.00238    0.38593
 56 Mo   -0.00000    0.00768   -0.58532
 57 O     2.60931    0.00249   -0.24372
 58 O    -2.60931    0.00249   -0.24372
 59 O     0.00000   -0.06191    2.31905
 60 O     0.00000   -0.02779    0.00617
 61 Mo    0.00000   -0.01558   -0.00047
 62 Mo    0.00000   -0.03009   -0.00048
 63 O     0.00725   -0.01492    0.00025
 64 O    -0.00725   -0.01492    0.00025
 65 O    -0.00000    0.01828   -0.00324
 66 O     0.00000   -0.00119    0.01336
 67 Mo   -0.00000    0.01421    0.02870
 68 Mo    0.00000   -0.04391    0.10058
 69 O     0.00168    0.00729    0.00941
 70 O    -0.00168    0.00729    0.00941
 71 O     0.00000   -0.04077   -0.02031
 72 N     0.00000   -0.39711    0.37383
 73 N     0.00000   -0.04056    0.06141

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    1.682826   24.640700    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.002524   25.708219    ( 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  07:22:40  -3.20   +inf  -629.756121    2      1      
iter:   2  07:25:01  -3.83  -3.53  -629.756313    3      1      
iter:   3  07:27:23  -4.19  -3.09  -629.758587    2      1      
iter:   4  07:29:44  -4.57  -3.40  -629.753936    3      1      
iter:   5  07:32:07  -4.80  -4.18  -629.753687    2      1      
iter:   6  07:34:28  -4.90  -4.29  -629.753789    2      1      
iter:   7  07:36:49  -5.26  -4.50  -629.753719    2      1      
iter:   8  07:39:11  -5.54  -4.45  -629.754079    2      1      
iter:   9  07:41:33  -5.88  -4.55  -629.753724    2      1      
iter:  10  07:43:55  -6.23  -4.49  -629.754055    2      1      
iter:  11  07:46:17  -6.73  -4.48  -629.753926    2      1      
iter:  12  07:48:39  -7.02  -4.86  -629.753895    2      1      
iter:  13  07:51:02  -7.00  -5.01  -629.753832    2      1      
iter:  14  07:53:24  -7.38  -5.03  -629.753903    2      1      
iter:  15  07:55:46  -7.61  -5.17  -629.753767    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243750, -43.688674, -0.000624) |e|*Ang

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

Kinetic:       +213.277739
Potential:     -420.123678
External:        +0.000000
XC:            -434.719200
Entropy (-ST):   -1.305100
Local:          +12.463922
--------------------------
Free energy:   -630.406317
Extrapolated:  -629.753767

Fermi level: -4.85999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77887    0.06836
  0   316     -4.73242    0.04851
  0   317     -4.65289    0.02488
  0   318     -4.61286    0.01731

  1   315     -4.96311    0.32762
  1   316     -4.95471    0.32024
  1   317     -4.90505    0.27145
  1   318     -4.87348    0.23718



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77153
  1 Mo    0.00000   -0.00677   -3.09233
  2 Mo   -0.00000    0.00016    2.37179
  3 O     2.47812    0.00113   -0.42792
  4 O    -2.47812    0.00113   -0.42792
  5 O    -0.00000    0.00317    2.37480
  6 O     0.00000   -0.00048   -3.05664
  7 Mo    0.00000   -0.19267    0.14853
  8 Mo   -0.00000    0.00100   -0.72322
  9 O     2.62490    0.02487   -0.21542
 10 O    -2.62490    0.02487   -0.21542
 11 O    -0.00000    0.00660    2.33670
 12 O    -0.00000    0.01650    0.01080
 13 Mo    0.00000   -0.00038   -0.00583
 14 Mo   -0.00000    0.02578    0.00544
 15 O     0.00974   -0.00128    0.01715
 16 O    -0.00974   -0.00128    0.01715
 17 O     0.00000   -0.06204   -0.18840
 18 O    -0.00000    0.00550    0.02596
 19 Mo    0.00000    0.00007    0.03723
 20 Mo   -0.00000    0.32886   -0.02880
 21 O    -0.05122    0.00565    0.07214
 22 O     0.05122    0.00565    0.07214
 23 O     0.00000   -0.04189   -0.02515
 24 O     0.00000   -0.00289    0.76973
 25 Mo   -0.00000    0.00146   -3.09298
 26 Mo    0.00000   -0.00343    2.36331
 27 O     2.47722   -0.00093   -0.42804
 28 O    -2.47722   -0.00093   -0.42804
 29 O    -0.00000    0.01042    2.37148
 30 O     0.00000   -0.00759   -3.02197
 31 Mo   -0.00000    0.20773    0.14807
 32 Mo    0.00000   -0.01303   -0.58459
 33 O     2.62537   -0.01975   -0.21534
 34 O    -2.62537   -0.01975   -0.21534
 35 O    -0.00000    0.06642    2.30585
 36 O     0.00000   -0.00426    0.02760
 37 Mo    0.00000   -0.03322    0.05434
 38 Mo    0.00000   -0.00975    0.01140
 39 O    -0.00471    0.00011    0.00733
 40 O     0.00471    0.00011    0.00733
 41 O    -0.00000    0.04295   -0.01396
 42 O    -0.00000    0.00542   -0.01267
 43 Mo    0.00000   -0.02227   -0.01651
 44 Mo    0.00000   -0.02607   -0.03897
 45 O     0.11235    0.08639   -0.15224
 46 O    -0.11235    0.08639   -0.15224
 47 O     0.00000    0.00003    0.00555
 48 O    -0.00000    0.00356    0.76977
 49 Mo    0.00000   -0.00187   -3.08437
 50 Mo   -0.00000    0.00299    2.36442
 51 O     2.46631    0.00017   -0.42942
 52 O    -2.46631    0.00017   -0.42942
 53 O     0.00000   -0.00323    2.36856
 54 O    -0.00000    0.00646   -3.02361
 55 Mo   -0.00000    0.00237    0.38623
 56 Mo   -0.00000    0.00775   -0.58572
 57 O     2.60965    0.00257   -0.24369
 58 O    -2.60965    0.00257   -0.24369
 59 O     0.00000   -0.06190    2.31913
 60 O     0.00000   -0.02691    0.00714
 61 Mo    0.00000   -0.01568    0.00028
 62 Mo    0.00000   -0.03013    0.00030
 63 O     0.00720   -0.01506    0.00035
 64 O    -0.00720   -0.01506    0.00035
 65 O    -0.00000    0.01539   -0.00544
 66 O     0.00000   -0.00151    0.01341
 67 Mo   -0.00000    0.01386    0.02720
 68 Mo    0.00000   -0.04143    0.09745
 69 O     0.00110    0.00815    0.00941
 70 O    -0.00110    0.00815    0.00941
 71 O     0.00000   -0.04021   -0.01992
 72 N     0.00000   -0.34865    0.27459
 73 N     0.00000   -0.04370    0.08362

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    1.686968   24.641584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.009886   25.707719    ( 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  08:13:17  -3.76   +inf  -629.812458    3      1      
iter:   2  08:15:39  -3.01  -2.77  -630.994061    3      1      
iter:   3  08:18:00  -3.37  -2.03  -629.754525    3      1      
iter:   4  08:20:23  -4.10  -3.68  -629.754318    3      1      
iter:   5  08:22:45  -4.62  -3.78  -629.753391    3      1      
iter:   6  08:25:08  -4.96  -4.09  -629.752942    2      1      
iter:   7  08:27:30  -5.18  -4.44  -629.752839    2      1      
iter:   8  08:29:52  -5.55  -4.50  -629.752381    2      1      
iter:   9  08:32:13  -5.73  -4.36  -629.752824    2      1      
iter:  10  08:34:34  -6.13  -4.58  -629.752721    2      1      
iter:  11  08:36:56  -6.33  -4.79  -629.752825    2      1      
iter:  12  08:39:18  -6.66  -4.55  -629.752656    2      1      
iter:  13  08:41:40  -6.89  -4.87  -629.752632    2      1      
iter:  14  08:44:01  -7.07  -4.89  -629.752793    2      1      
iter:  15  08:46:23  -7.40  -4.84  -629.752644    2      1      
iter:  16  08:48:44  -7.49  -5.03  -629.752749    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243728, -43.688797, 0.001340) |e|*Ang

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

Kinetic:       +213.329020
Potential:     -420.164224
External:        +0.000000
XC:            -434.728434
Entropy (-ST):   -1.304691
Local:          +12.463235
--------------------------
Free energy:   -630.405094
Extrapolated:  -629.752749

Fermi level: -4.85880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77802    0.06853
  0   316     -4.73056    0.04826
  0   317     -4.65155    0.02485
  0   318     -4.61162    0.01730

  1   315     -4.96162    0.32736
  1   316     -4.95396    0.32064
  1   317     -4.90404    0.27165
  1   318     -4.87178    0.23663



Forces in eV/Ang:
  0 O    -0.00000    0.00051    0.77198
  1 Mo    0.00000   -0.00676   -3.09397
  2 Mo   -0.00000    0.00017    2.36978
  3 O     2.47649    0.00112   -0.42865
  4 O    -2.47649    0.00112   -0.42865
  5 O    -0.00000    0.00316    2.37384
  6 O     0.00000   -0.00045   -3.05813
  7 Mo    0.00000   -0.19269    0.14755
  8 Mo   -0.00000    0.00102   -0.72416
  9 O     2.62475    0.02487   -0.21581
 10 O    -2.62475    0.02487   -0.21581
 11 O    -0.00000    0.00660    2.33662
 12 O    -0.00000    0.01656    0.01067
 13 Mo    0.00000   -0.00116   -0.00726
 14 Mo   -0.00000    0.02556    0.00496
 15 O     0.00990   -0.00119    0.01734
 16 O    -0.00990   -0.00119    0.01734
 17 O     0.00000   -0.06357   -0.18488
 18 O    -0.00000    0.00510    0.02641
 19 Mo    0.00000    0.00013    0.03517
 20 Mo   -0.00000    0.33950   -0.02977
 21 O    -0.05028    0.00702    0.07117
 22 O     0.05028    0.00702    0.07117
 23 O     0.00000   -0.04059   -0.02430
 24 O     0.00000   -0.00289    0.77017
 25 Mo   -0.00000    0.00147   -3.09460
 26 Mo    0.00000   -0.00345    2.36131
 27 O     2.47560   -0.00093   -0.42877
 28 O    -2.47560   -0.00093   -0.42877
 29 O    -0.00000    0.01043    2.37056
 30 O     0.00000   -0.00753   -3.02353
 31 Mo   -0.00000    0.20775    0.14706
 32 Mo    0.00000   -0.01305   -0.58555
 33 O     2.62520   -0.01973   -0.21571
 34 O    -2.62520   -0.01973   -0.21571
 35 O    -0.00000    0.06641    2.30581
 36 O     0.00000   -0.00463    0.02759
 37 Mo    0.00000   -0.03271    0.05336
 38 Mo    0.00000   -0.00957    0.01013
 39 O    -0.00448   -0.00004    0.00730
 40 O     0.00448   -0.00004    0.00730
 41 O    -0.00000    0.04333   -0.01630
 42 O    -0.00000    0.00541   -0.01223
 43 Mo    0.00000   -0.02253   -0.01641
 44 Mo    0.00000   -0.02810   -0.03522
 45 O     0.11072    0.08576   -0.15117
 46 O    -0.11072    0.08576   -0.15117
 47 O     0.00000   -0.00192    0.00636
 48 O    -0.00000    0.00356    0.77023
 49 Mo    0.00000   -0.00189   -3.08595
 50 Mo   -0.00000    0.00300    2.36239
 51 O     2.46467    0.00017   -0.43015
 52 O    -2.46467    0.00017   -0.43015
 53 O     0.00000   -0.00322    2.36760
 54 O    -0.00000    0.00638   -3.02519
 55 Mo   -0.00000    0.00235    0.38534
 56 Mo   -0.00000    0.00774   -0.58650
 57 O     2.60944    0.00257   -0.24411
 58 O    -2.60944    0.00257   -0.24411
 59 O     0.00000   -0.06190    2.31910
 60 O     0.00000   -0.02671    0.00700
 61 Mo    0.00000   -0.01576   -0.00010
 62 Mo    0.00000   -0.03010   -0.00064
 63 O     0.00729   -0.01500    0.00050
 64 O    -0.00729   -0.01500    0.00050
 65 O    -0.00000    0.01600   -0.00569
 66 O     0.00000   -0.00110    0.01383
 67 Mo   -0.00000    0.01396    0.02534
 68 Mo    0.00000   -0.04352    0.09751
 69 O     0.00172    0.00784    0.00916
 70 O    -0.00172    0.00784    0.00916
 71 O     0.00000   -0.03951   -0.01974
 72 N     0.00000   -0.33217    0.21916
 73 N    -0.00000    0.02742    0.15264

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    1.688522   24.644959    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.023734   25.709030    ( 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  08:54:58  -3.31   +inf  -629.753828    3      1      
iter:   2  08:57:21  -3.90  -3.31  -629.781261    3      1      
iter:   3  08:59:45  -4.22  -2.94  -629.754695    3      1      
iter:   4  09:02:08  -4.60  -3.21  -629.754951    3      1      
iter:   5  09:04:30  -4.83  -3.66  -629.752230    3      1      
iter:   6  09:06:53  -4.90  -3.93  -629.752508    3      1      
iter:   7  09:09:16  -5.34  -4.17  -629.752375    2      1      
iter:   8  09:11:39  -5.49  -4.11  -629.752893    2      1      
iter:   9  09:14:01  -5.81  -4.45  -629.752904    2      1      
iter:  10  09:16:23  -6.33  -4.52  -629.752654    2      1      
iter:  11  09:18:45  -6.38  -4.43  -629.752980    2      1      
iter:  12  09:21:08  -6.37  -4.47  -629.752755    2      1      
iter:  13  09:23:30  -6.88  -5.00  -629.752770    2      1      
iter:  14  09:25:52  -7.17  -5.01  -629.752783    2      1      
iter:  15  09:28:15  -7.52  -5.26  -629.752814    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243720, -43.687210, 0.000466) |e|*Ang

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

Kinetic:       +213.004971
Potential:     -419.907452
External:        +0.000000
XC:            -434.661127
Entropy (-ST):   -1.304729
Local:          +12.463159
--------------------------
Free energy:   -630.405178
Extrapolated:  -629.752814

Fermi level: -4.85943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77868    0.06854
  0   316     -4.73123    0.04827
  0   317     -4.65224    0.02486
  0   318     -4.61238    0.01732

  1   315     -4.96232    0.32742
  1   316     -4.95454    0.32060
  1   317     -4.90462    0.27160
  1   318     -4.87244    0.23666



Forces in eV/Ang:
  0 O    -0.00000    0.00052    0.77240
  1 Mo    0.00000   -0.00682   -3.09324
  2 Mo   -0.00000    0.00016    2.37064
  3 O     2.47670    0.00113   -0.42845
  4 O    -2.47670    0.00113   -0.42845
  5 O    -0.00000    0.00319    2.37378
  6 O     0.00000   -0.00045   -3.05821
  7 Mo    0.00000   -0.19269    0.14726
  8 Mo   -0.00000    0.00098   -0.72456
  9 O     2.62505    0.02485   -0.21583
 10 O    -2.62505    0.02485   -0.21583
 11 O    -0.00000    0.00660    2.33694
 12 O    -0.00000    0.01644    0.01098
 13 Mo    0.00000   -0.00191   -0.00654
 14 Mo   -0.00000    0.02558    0.00519
 15 O     0.01017   -0.00106    0.01763
 16 O    -0.01017   -0.00106    0.01763
 17 O     0.00000   -0.06007   -0.17492
 18 O    -0.00000    0.00515    0.02625
 19 Mo    0.00000    0.00070    0.03541
 20 Mo   -0.00000    0.32721   -0.02110
 21 O    -0.05219    0.00809    0.06982
 22 O     0.05219    0.00809    0.06982
 23 O     0.00000   -0.04104   -0.02550
 24 O     0.00000   -0.00290    0.77059
 25 Mo   -0.00000    0.00151   -3.09385
 26 Mo    0.00000   -0.00345    2.36219
 27 O     2.47580   -0.00093   -0.42857
 28 O    -2.47580   -0.00093   -0.42857
 29 O    -0.00000    0.01039    2.37042
 30 O     0.00000   -0.00754   -3.02358
 31 Mo   -0.00000    0.20778    0.14677
 32 Mo    0.00000   -0.01301   -0.58589
 33 O     2.62546   -0.01974   -0.21578
 34 O    -2.62546   -0.01974   -0.21578
 35 O    -0.00000    0.06642    2.30597
 36 O     0.00000   -0.00458    0.02772
 37 Mo    0.00000   -0.03109    0.05228
 38 Mo    0.00000   -0.00955    0.01050
 39 O    -0.00419   -0.00019    0.00776
 40 O     0.00419   -0.00019    0.00776
 41 O    -0.00000    0.04301   -0.01468
 42 O    -0.00000    0.00537   -0.01201
 43 Mo    0.00000   -0.02239   -0.01720
 44 Mo    0.00000   -0.02909   -0.03756
 45 O     0.10894    0.08419   -0.15168
 46 O    -0.10894    0.08419   -0.15168
 47 O     0.00000   -0.00092    0.00486
 48 O    -0.00000    0.00356    0.77060
 49 Mo    0.00000   -0.00185   -3.08522
 50 Mo   -0.00000    0.00301    2.36327
 51 O     2.46489    0.00017   -0.42996
 52 O    -2.46489    0.00017   -0.42996
 53 O     0.00000   -0.00322    2.36756
 54 O    -0.00000    0.00637   -3.02524
 55 Mo   -0.00000    0.00236    0.38499
 56 Mo   -0.00000    0.00775   -0.58714
 57 O     2.60970    0.00259   -0.24412
 58 O    -2.60970    0.00259   -0.24412
 59 O     0.00000   -0.06191    2.31933
 60 O     0.00000   -0.02622    0.00746
 61 Mo    0.00000   -0.01584    0.00037
 62 Mo    0.00000   -0.03014   -0.00032
 63 O     0.00746   -0.01498    0.00083
 64 O    -0.00746   -0.01498    0.00083
 65 O    -0.00000    0.01555   -0.00544
 66 O     0.00000   -0.00122    0.01405
 67 Mo   -0.00000    0.01365    0.02529
 68 Mo    0.00000   -0.04314    0.09549
 69 O     0.00184    0.00810    0.00806
 70 O    -0.00184    0.00810    0.00806
 71 O     0.00000   -0.04015   -0.02122
 72 N     0.00000   -0.27570    0.40832
 73 N     0.00000   -0.15780   -0.01077

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    1.682002   24.660365    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.053281   25.715492    ( 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  09:39:28  -2.45   +inf  -629.812201    4      1      
iter:   2  09:41:50  -2.83  -2.78  -630.540377    4      1      
iter:   3  09:44:13  -3.20  -2.13  -629.800414    4      1      
iter:   4  09:46:35  -3.56  -2.81  -629.761779    3      1      
iter:   5  09:48:59  -3.93  -3.46  -629.757028    3      1      
iter:   6  09:51:22  -4.08  -3.77  -629.756437    3      1      
iter:   7  09:53:45  -4.43  -3.90  -629.756198    3      1      
iter:   8  09:56:08  -4.71  -3.76  -629.757205    2      1      
iter:   9  09:58:31  -4.97  -4.12  -629.756850    3      1      
iter:  10  10:00:53  -5.11  -4.00  -629.756853    3      1      
iter:  11  10:03:15  -5.43  -3.97  -629.757752    2      1      
iter:  12  10:05:37  -5.73  -4.02  -629.757224    2      1      
iter:  13  10:07:59  -5.78  -4.27  -629.757154    2      1      
iter:  14  10:10:21  -6.02  -4.40  -629.756676    2      1      
iter:  15  10:12:43  -6.60  -4.32  -629.756975    2      1      
iter:  16  10:15:05  -6.84  -4.78  -629.756868    2      1      
iter:  17  10:17:27  -7.04  -4.57  -629.756781    2      1      
iter:  18  10:19:47  -7.03  -4.50  -629.756997    2      1      
iter:  19  10:22:03  -7.41  -4.99  -629.757024    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243723, -43.690645, 0.004050) |e|*Ang

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

Kinetic:       +212.231068
Potential:     -419.292528
External:        +0.000000
XC:            -434.507224
Entropy (-ST):   -1.304606
Local:          +12.463964
--------------------------
Free energy:   -630.409327
Extrapolated:  -629.757024

Fermi level: -4.85614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77545    0.06857
  0   316     -4.72791    0.04826
  0   317     -4.64902    0.02487
  0   318     -4.60907    0.01732

  1   315     -4.95901    0.32740
  1   316     -4.95117    0.32052
  1   317     -4.90139    0.27166
  1   318     -4.86904    0.23653



Forces in eV/Ang:
  0 O    -0.00000    0.00056    0.77214
  1 Mo    0.00000   -0.00704   -3.09384
  2 Mo   -0.00000    0.00012    2.37007
  3 O     2.47666    0.00112   -0.42877
  4 O    -2.47666    0.00112   -0.42877
  5 O    -0.00000    0.00328    2.37394
  6 O     0.00000   -0.00048   -3.05828
  7 Mo    0.00000   -0.19261    0.14724
  8 Mo   -0.00000    0.00086   -0.72487
  9 O     2.62514    0.02484   -0.21591
 10 O    -2.62514    0.02484   -0.21591
 11 O    -0.00000    0.00662    2.33713
 12 O    -0.00000    0.01603    0.01122
 13 Mo    0.00000   -0.00396   -0.00528
 14 Mo   -0.00000    0.02528    0.00456
 15 O     0.00999   -0.00063    0.01773
 16 O    -0.00999   -0.00063    0.01773
 17 O     0.00000   -0.04334   -0.14039
 18 O    -0.00000    0.00494    0.02564
 19 Mo    0.00000    0.00270    0.03634
 20 Mo   -0.00000    0.26949    0.01048
 21 O    -0.05798    0.01268    0.07207
 22 O     0.05798    0.01268    0.07207
 23 O     0.00000   -0.04144   -0.02497
 24 O     0.00000   -0.00289    0.77030
 25 Mo   -0.00000    0.00159   -3.09442
 26 Mo    0.00000   -0.00344    2.36162
 27 O     2.47572   -0.00092   -0.42891
 28 O    -2.47572   -0.00092   -0.42891
 29 O    -0.00000    0.01023    2.37014
 30 O     0.00000   -0.00759   -3.02367
 31 Mo   -0.00000    0.20780    0.14677
 32 Mo    0.00000   -0.01300   -0.58540
 33 O     2.62536   -0.01987   -0.21606
 34 O    -2.62536   -0.01987   -0.21606
 35 O    -0.00000    0.06641    2.30585
 36 O     0.00000   -0.00434    0.02729
 37 Mo    0.00000   -0.02407    0.04416
 38 Mo    0.00000   -0.00902    0.00982
 39 O    -0.00395   -0.00067    0.00852
 40 O     0.00395   -0.00067    0.00852
 41 O    -0.00000    0.04123   -0.01338
 42 O    -0.00000    0.00461   -0.01090
 43 Mo    0.00000   -0.02230   -0.01670
 44 Mo    0.00000   -0.02986   -0.03379
 45 O     0.09600    0.07495   -0.13673
 46 O    -0.09600    0.07495   -0.13673
 47 O     0.00000   -0.00117    0.00561
 48 O    -0.00000    0.00353    0.77013
 49 Mo    0.00000   -0.00162   -3.08582
 50 Mo   -0.00000    0.00305    2.36270
 51 O     2.46483    0.00017   -0.43029
 52 O    -2.46483    0.00017   -0.43029
 53 O     0.00000   -0.00324    2.36788
 54 O    -0.00000    0.00631   -3.02543
 55 Mo   -0.00000    0.00236    0.38511
 56 Mo   -0.00000    0.00793   -0.58825
 57 O     2.60978    0.00271   -0.24430
 58 O    -2.60978    0.00271   -0.24430
 59 O     0.00000   -0.06192    2.31939
 60 O     0.00000   -0.02415    0.00894
 61 Mo    0.00000   -0.01632    0.00047
 62 Mo    0.00000   -0.03043   -0.00046
 63 O     0.00708   -0.01500    0.00077
 64 O    -0.00708   -0.01500    0.00077
 65 O    -0.00000    0.01259   -0.00901
 66 O     0.00000   -0.00099    0.01451
 67 Mo   -0.00000    0.01293    0.02411
 68 Mo    0.00000   -0.04326    0.09445
 69 O     0.00150    0.00848    0.00869
 70 O    -0.00150    0.00848    0.00869
 71 O     0.00000   -0.03896   -0.02044
 72 N     0.00000   -0.02101    0.72016
 73 N     0.00000   -0.30509   -0.41511

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    1.675216   24.677090    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.072282   25.721904    ( 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  10:27:17  -2.67   +inf  -629.760192    3      1      
iter:   2  10:29:39  -3.34  -3.30  -629.770349    3      1      
iter:   3  10:32:03  -3.76  -3.11  -629.759067    3      1      
iter:   4  10:34:26  -4.10  -3.47  -629.764864    3      1      
iter:   5  10:36:49  -4.26  -3.39  -629.759281    3      1      
iter:   6  10:39:12  -4.46  -3.84  -629.759887    3      1      
iter:   7  10:41:35  -5.12  -4.18  -629.759776    2      1      
iter:   8  10:43:58  -5.31  -4.13  -629.760499    2      1      
iter:   9  10:46:19  -5.46  -4.14  -629.760582    3      1      
iter:  10  10:48:42  -5.90  -4.13  -629.759851    2      1      
iter:  11  10:51:04  -6.22  -4.25  -629.760344    2      1      
iter:  12  10:53:26  -6.33  -4.45  -629.760175    2      1      
iter:  13  10:55:48  -6.53  -4.86  -629.760064    2      1      
iter:  14  10:58:10  -6.99  -4.87  -629.760155    2      1      
iter:  15  11:00:30  -7.23  -5.00  -629.760071    2      1      
iter:  16  11:02:46  -7.42  -4.75  -629.760053    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243662, -43.699289, 0.013295) |e|*Ang

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

Kinetic:       +212.105165
Potential:     -419.195541
External:        +0.000000
XC:            -434.480359
Entropy (-ST):   -1.304503
Local:          +12.462933
--------------------------
Free energy:   -630.412305
Extrapolated:  -629.760053

Fermi level: -4.84684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76607    0.06853
  0   316     -4.71904    0.04842
  0   317     -4.63994    0.02492
  0   318     -4.59997    0.01735

  1   315     -4.95000    0.32766
  1   316     -4.94148    0.32017
  1   317     -4.89205    0.27162
  1   318     -4.85995    0.23677



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.77131
  1 Mo    0.00000   -0.00719   -3.09298
  2 Mo   -0.00000    0.00007    2.37082
  3 O     2.47756    0.00111   -0.42853
  4 O    -2.47756    0.00111   -0.42853
  5 O    -0.00000    0.00336    2.37466
  6 O     0.00000   -0.00053   -3.05780
  7 Mo    0.00000   -0.19258    0.14775
  8 Mo   -0.00000    0.00076   -0.72459
  9 O     2.62570    0.02480   -0.21535
 10 O    -2.62570    0.02480   -0.21535
 11 O    -0.00000    0.00665    2.33774
 12 O    -0.00000    0.01568    0.01253
 13 Mo    0.00000   -0.00620   -0.00447
 14 Mo   -0.00000    0.02513    0.00412
 15 O     0.00990   -0.00008    0.01853
 16 O    -0.00990   -0.00008    0.01853
 17 O     0.00000   -0.03045   -0.10216
 18 O    -0.00000    0.00478    0.02533
 19 Mo    0.00000    0.00459    0.03598
 20 Mo   -0.00000    0.22050    0.00696
 21 O    -0.06481    0.01897    0.07823
 22 O     0.06481    0.01897    0.07823
 23 O     0.00000   -0.04151   -0.02024
 24 O     0.00000   -0.00288    0.76944
 25 Mo   -0.00000    0.00161   -3.09355
 26 Mo    0.00000   -0.00339    2.36248
 27 O     2.47658   -0.00091   -0.42870
 28 O    -2.47658   -0.00091   -0.42870
 29 O    -0.00000    0.01012    2.37045
 30 O     0.00000   -0.00759   -3.02314
 31 Mo   -0.00000    0.20786    0.14733
 32 Mo    0.00000   -0.01300   -0.58448
 33 O     2.62578   -0.01995   -0.21565
 34 O    -2.62578   -0.01995   -0.21565
 35 O    -0.00000    0.06633    2.30603
 36 O     0.00000   -0.00418    0.02752
 37 Mo    0.00000   -0.01776    0.03742
 38 Mo    0.00000   -0.00901    0.00976
 39 O    -0.00370   -0.00123    0.00987
 40 O     0.00370   -0.00123    0.00987
 41 O    -0.00000    0.03830   -0.01172
 42 O    -0.00000    0.00347   -0.00914
 43 Mo    0.00000   -0.02275   -0.01758
 44 Mo    0.00000   -0.02549   -0.03731
 45 O     0.08305    0.06446   -0.11988
 46 O    -0.08305    0.06446   -0.11988
 47 O     0.00000   -0.00170    0.00888
 48 O    -0.00000    0.00350    0.76911
 49 Mo    0.00000   -0.00141   -3.08498
 50 Mo   -0.00000    0.00305    2.36360
 51 O     2.46572    0.00017   -0.43007
 52 O    -2.46572    0.00017   -0.43007
 53 O     0.00000   -0.00329    2.36870
 54 O    -0.00000    0.00626   -3.02496
 55 Mo   -0.00000    0.00234    0.38565
 56 Mo   -0.00000    0.00813   -0.58881
 57 O     2.61022    0.00282   -0.24383
 58 O    -2.61022    0.00282   -0.24383
 59 O     0.00000   -0.06186    2.31963
 60 O     0.00000   -0.02246    0.01077
 61 Mo    0.00000   -0.01694    0.00211
 62 Mo    0.00000   -0.03030    0.00010
 63 O     0.00661   -0.01507    0.00104
 64 O    -0.00661   -0.01507    0.00104
 65 O    -0.00000    0.01109   -0.01179
 66 O     0.00000   -0.00043    0.01555
 67 Mo   -0.00000    0.01291    0.02111
 68 Mo    0.00000   -0.04275    0.09089
 69 O     0.00105    0.00834    0.01098
 70 O    -0.00105    0.00834    0.01098
 71 O     0.00000   -0.03815   -0.01735
 72 N    -0.00000    0.01907    0.52082
 73 N     0.00000   -0.28750   -0.36019

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    1.670450   24.697396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.096155   25.728942    ( 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  11:11:07  -2.53   +inf  -629.829388    3      1      
iter:   2  11:13:29  -2.76  -2.72  -631.253373    3      1      
iter:   3  11:15:51  -3.12  -2.00  -629.773174    4      1      
iter:   4  11:18:13  -3.54  -3.06  -629.763598    3      1      
iter:   5  11:20:37  -4.01  -3.64  -629.762222    2      1      
iter:   6  11:23:00  -4.14  -3.95  -629.761389    2      1      
iter:   7  11:25:24  -4.55  -4.03  -629.761238    2      1      
iter:   8  11:27:47  -4.89  -4.16  -629.762486    2      1      
iter:   9  11:30:08  -5.43  -3.92  -629.761035    2      1      
iter:  10  11:32:30  -5.66  -3.96  -629.761261    3      1      
iter:  11  11:34:52  -5.61  -3.84  -629.762124    3      1      
iter:  12  11:37:13  -5.86  -4.12  -629.761572    2      1      
iter:  13  11:39:34  -6.27  -4.67  -629.761523    2      1      
iter:  14  11:41:55  -6.65  -4.84  -629.761425    2      1      
iter:  15  11:44:16  -6.99  -4.70  -629.761597    2      1      
iter:  16  11:46:39  -6.96  -4.65  -629.761744    2      1      
iter:  17  11:49:00  -7.25  -4.47  -629.761478    2      1      
iter:  18  11:51:17  -7.74  -4.85  -629.761532    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243618, -43.709483, 0.025940) |e|*Ang

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

Kinetic:       +212.101053
Potential:     -419.201095
External:        +0.000000
XC:            -434.472290
Entropy (-ST):   -1.303923
Local:          +12.462761
--------------------------
Free energy:   -630.413494
Extrapolated:  -629.761532

Fermi level: -4.83487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75423    0.06859
  0   316     -4.70685    0.04834
  0   317     -4.62811    0.02495
  0   318     -4.58775    0.01731

  1   315     -4.93783    0.32748
  1   316     -4.92952    0.32019
  1   317     -4.88042    0.27198
  1   318     -4.84766    0.23641



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77103
  1 Mo    0.00000   -0.00734   -3.09281
  2 Mo    0.00000    0.00004    2.37090
  3 O     2.47709    0.00110   -0.42848
  4 O    -2.47709    0.00110   -0.42848
  5 O    -0.00000    0.00343    2.37562
  6 O     0.00000   -0.00055   -3.05745
  7 Mo    0.00000   -0.19252    0.14725
  8 Mo   -0.00000    0.00067   -0.72523
  9 O     2.62556    0.02487   -0.21523
 10 O    -2.62556    0.02487   -0.21523
 11 O    -0.00000    0.00669    2.33832
 12 O    -0.00000    0.01538    0.01333
 13 Mo    0.00000   -0.01011   -0.00667
 14 Mo   -0.00000    0.02478    0.00175
 15 O     0.00966    0.00064    0.01897
 16 O    -0.00966    0.00064    0.01897
 17 O     0.00000   -0.01802   -0.05512
 18 O    -0.00000    0.00447    0.02414
 19 Mo    0.00000    0.00530    0.03334
 20 Mo   -0.00000    0.17285   -0.00679
 21 O    -0.07270    0.02787    0.08427
 22 O     0.07270    0.02787    0.08427
 23 O     0.00000   -0.04089   -0.01316
 24 O     0.00000   -0.00283    0.76914
 25 Mo   -0.00000    0.00162   -3.09336
 26 Mo    0.00000   -0.00338    2.36264
 27 O     2.47607   -0.00090   -0.42867
 28 O    -2.47607   -0.00090   -0.42867
 29 O    -0.00000    0.00998    2.37091
 30 O     0.00000   -0.00752   -3.02283
 31 Mo   -0.00000    0.20789    0.14684
 32 Mo    0.00000   -0.01301   -0.58424
 33 O     2.62546   -0.02013   -0.21569
 34 O    -2.62546   -0.02013   -0.21569
 35 O    -0.00000    0.06633    2.30586
 36 O     0.00000   -0.00467    0.02804
 37 Mo    0.00000   -0.00951    0.02698
 38 Mo    0.00000   -0.00852    0.00714
 39 O    -0.00359   -0.00201    0.01080
 40 O     0.00359   -0.00201    0.01080
 41 O    -0.00000    0.03542   -0.01330
 42 O    -0.00000    0.00255   -0.00684
 43 Mo    0.00000   -0.02226   -0.02002
 44 Mo    0.00000   -0.02139   -0.03743
 45 O     0.06692    0.05131   -0.09940
 46 O    -0.06692    0.05131   -0.09940
 47 O     0.00000   -0.00443    0.01367
 48 O    -0.00000    0.00344    0.76865
 49 Mo    0.00000   -0.00119   -3.08481
 50 Mo   -0.00000    0.00308    2.36377
 51 O     2.46523    0.00017   -0.43004
 52 O    -2.46523    0.00017   -0.43004
 53 O     0.00000   -0.00331    2.36967
 54 O    -0.00000    0.00609   -3.02476
 55 Mo   -0.00000    0.00232    0.38541
 56 Mo   -0.00000    0.00830   -0.58979
 57 O     2.61001    0.00291   -0.24379
 58 O    -2.61001    0.00291   -0.24379
 59 O     0.00000   -0.06186    2.31956
 60 O     0.00000   -0.02027    0.01292
 61 Mo    0.00000   -0.01750    0.00155
 62 Mo    0.00000   -0.03046   -0.00167
 63 O     0.00635   -0.01509    0.00100
 64 O    -0.00635   -0.01509    0.00100
 65 O    -0.00000    0.01014   -0.01703
 66 O     0.00000    0.00016    0.01701
 67 Mo   -0.00000    0.01304    0.01412
 68 Mo    0.00000   -0.04408    0.08877
 69 O     0.00191    0.00813    0.01208
 70 O    -0.00191    0.00813    0.01208
 71 O     0.00000   -0.03571   -0.01316
 72 N    -0.00000    0.05352    0.37773
 73 N     0.00000   -0.26514   -0.20046

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   O  O  O           
        Mo        Mo               
          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    1.666048   24.708596    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.102043   25.733097    ( 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  11:59:09  -3.27   +inf  -629.763973    3      1      
iter:   2  12:01:26  -3.96  -3.69  -629.763661    3      1      
iter:   3  12:03:53  -4.39  -3.51  -629.762905    3      1      
iter:   4  12:06:24  -4.65  -4.08  -629.768064    3      1      
iter:   5  12:08:54  -4.92  -3.41  -629.763085    2      1      
iter:   6  12:11:25  -4.98  -4.20  -629.762915    3      1      
iter:   7  12:13:56  -5.42  -4.25  -629.763108    2      1      
iter:   8  12:16:25  -5.69  -4.16  -629.762691    2      1      
iter:   9  12:18:56  -5.75  -4.30  -629.762400    3      1      
iter:  10  12:21:26  -6.25  -4.20  -629.762814    2      1      
iter:  11  12:23:57  -6.44  -4.50  -629.762469    2      1      
iter:  12  12:26:28  -6.39  -4.41  -629.762556    2      1      
iter:  13  12:28:56  -6.81  -4.61  -629.762652    2      1      
iter:  14  12:31:26  -7.09  -4.93  -629.762627    2      1      
iter:  15  12:33:55  -7.18  -4.95  -629.762732    2      1      
iter:  16  12:36:23  -7.50  -4.86  -629.762704    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243565, -43.717533, 0.035516) |e|*Ang

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

Kinetic:       +212.389941
Potential:     -419.437000
External:        +0.000000
XC:            -434.522872
Entropy (-ST):   -1.303567
Local:          +12.459011
--------------------------
Free energy:   -630.414487
Extrapolated:  -629.762704

Fermi level: -4.82587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74532    0.06864
  0   316     -4.69772    0.04829
  0   317     -4.61917    0.02497
  0   318     -4.57868    0.01730

  1   315     -4.92873    0.32740
  1   316     -4.92054    0.32020
  1   317     -4.87158    0.27215
  1   318     -4.83846    0.23619



Forces in eV/Ang:
  0 O    -0.00000    0.00065    0.77083
  1 Mo    0.00000   -0.00739   -3.09289
  2 Mo    0.00000    0.00001    2.37048
  3 O     2.47705    0.00110   -0.42853
  4 O    -2.47705    0.00110   -0.42853
  5 O    -0.00000    0.00347    2.37585
  6 O     0.00000   -0.00058   -3.05717
  7 Mo    0.00000   -0.19255    0.14702
  8 Mo   -0.00000    0.00063   -0.72641
  9 O     2.62557    0.02488   -0.21543
 10 O    -2.62557    0.02488   -0.21543
 11 O    -0.00000    0.00670    2.33827
 12 O    -0.00000    0.01526    0.01340
 13 Mo    0.00000   -0.01206   -0.00747
 14 Mo   -0.00000    0.02464    0.00096
 15 O     0.00969    0.00103    0.01860
 16 O    -0.00969    0.00103    0.01860
 17 O     0.00000   -0.01271   -0.03229
 18 O    -0.00000    0.00436    0.02366
 19 Mo    0.00000    0.00621    0.02986
 20 Mo   -0.00000    0.15045   -0.02707
 21 O    -0.07685    0.03311    0.08811
 22 O     0.07685    0.03311    0.08811
 23 O     0.00000   -0.04061   -0.00928
 24 O     0.00000   -0.00281    0.76894
 25 Mo   -0.00000    0.00160   -3.09342
 26 Mo    0.00000   -0.00337    2.36230
 27 O     2.47602   -0.00089   -0.42873
 28 O    -2.47602   -0.00089   -0.42873
 29 O    -0.00000    0.00991    2.37083
 30 O     0.00000   -0.00752   -3.02258
 31 Mo   -0.00000    0.20797    0.14662
 32 Mo    0.00000   -0.01302   -0.58500
 33 O     2.62540   -0.02022   -0.21596
 34 O    -2.62540   -0.02022   -0.21596
 35 O    -0.00000    0.06635    2.30548
 36 O     0.00000   -0.00498    0.02780
 37 Mo    0.00000   -0.00545    0.02237
 38 Mo    0.00000   -0.00851    0.00610
 39 O    -0.00344   -0.00243    0.01068
 40 O     0.00344   -0.00243    0.01068
 41 O    -0.00000    0.03327   -0.01366
 42 O     0.00000    0.00173   -0.00550
 43 Mo    0.00000   -0.02298   -0.02338
 44 Mo    0.00000   -0.01837   -0.03934
 45 O     0.05813    0.04328   -0.08804
 46 O    -0.05813    0.04328   -0.08804
 47 O     0.00000   -0.00627    0.01644
 48 O    -0.00000    0.00341    0.76837
 49 Mo    0.00000   -0.00108   -3.08495
 50 Mo   -0.00000    0.00309    2.36344
 51 O     2.46519    0.00017   -0.43011
 52 O    -2.46519    0.00017   -0.43011
 53 O     0.00000   -0.00333    2.36980
 54 O    -0.00000    0.00608   -3.02454
 55 Mo   -0.00000    0.00230    0.38520
 56 Mo   -0.00000    0.00839   -0.59130
 57 O     2.60996    0.00297   -0.24402
 58 O    -2.60996    0.00297   -0.24402
 59 O     0.00000   -0.06188    2.31917
 60 O     0.00000   -0.01923    0.01336
 61 Mo    0.00000   -0.01782    0.00234
 62 Mo    0.00000   -0.03035   -0.00216
 63 O     0.00625   -0.01513    0.00044
 64 O    -0.00625   -0.01513    0.00044
 65 O    -0.00000    0.00997   -0.01925
 66 O    -0.00000    0.00067    0.01783
 67 Mo   -0.00000    0.01354    0.00744
 68 Mo    0.00000   -0.04411    0.08564
 69 O     0.00263    0.00803    0.01297
 70 O    -0.00263    0.00803    0.01297
 71 O     0.00000   -0.03400   -0.01054
 72 N     0.00000   -0.02323    0.05887
 73 N     0.00000   -0.14250    0.07146

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   O  O  O           
        Mo        Mo               
          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    1.655910   24.738996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.122888   25.744667    ( 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  12:48:52  -2.38   +inf  -629.757847    3      1      
iter:   2  12:51:23  -3.06  -3.33  -629.844836    3      1      
iter:   3  12:53:56  -3.48  -2.67  -629.759386    3      1      
iter:   4  12:56:28  -3.82  -3.64  -629.760765    3      1      
iter:   5  12:59:00  -3.90  -3.54  -629.760359    3      1      
iter:   6  13:01:32  -4.25  -3.61  -629.759552    2      1      
iter:   7  13:04:04  -4.78  -3.81  -629.759233    3      1      
iter:   8  13:06:36  -4.80  -4.03  -629.757992    2      1      
iter:   9  13:09:07  -5.34  -3.81  -629.759394    2      1      
iter:  10  13:11:37  -5.46  -3.97  -629.758448    2      1      
iter:  11  13:14:08  -5.57  -4.23  -629.758769    3      1      
iter:  12  13:16:37  -5.98  -4.29  -629.758501    3      1      
iter:  13  13:19:08  -6.26  -4.25  -629.758834    2      1      
iter:  14  13:21:38  -6.43  -4.69  -629.758543    2      1      
iter:  15  13:24:07  -6.76  -4.52  -629.758819    2      1      
iter:  16  13:26:34  -7.19  -4.82  -629.758773    2      1      
iter:  17  13:29:04  -7.39  -5.01  -629.758738    2      1      
iter:  18  13:31:31  -7.46  -5.16  -629.758820    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243452, -43.735016, 0.056201) |e|*Ang

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

Kinetic:       +212.821538
Potential:     -419.801521
External:        +0.000000
XC:            -434.589289
Entropy (-ST):   -1.302725
Local:          +12.461815
--------------------------
Free energy:   -630.410182
Extrapolated:  -629.758820

Fermi level: -4.80613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72579    0.06873
  0   316     -4.67769    0.04818
  0   317     -4.59967    0.02502
  0   318     -4.55869    0.01726

  1   315     -4.90876    0.32720
  1   316     -4.90076    0.32016
  1   317     -4.85231    0.27264
  1   318     -4.81825    0.23567



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77050
  1 Mo    0.00000   -0.00754   -3.09210
  2 Mo    0.00000   -0.00004    2.37072
  3 O     2.47669    0.00108   -0.42858
  4 O    -2.47669    0.00108   -0.42858
  5 O    -0.00000    0.00357    2.37623
  6 O     0.00000   -0.00063   -3.05701
  7 Mo    0.00000   -0.19250    0.14650
  8 Mo   -0.00000    0.00054   -0.72807
  9 O     2.62567    0.02493   -0.21553
 10 O    -2.62567    0.02493   -0.21553
 11 O    -0.00000    0.00675    2.33904
 12 O    -0.00000    0.01485    0.01488
 13 Mo    0.00000   -0.01796   -0.01068
 14 Mo   -0.00000    0.02429   -0.00206
 15 O     0.00954    0.00198    0.01915
 16 O    -0.00954    0.00198    0.01915
 17 O    -0.00000    0.00191    0.03284
 18 O    -0.00000    0.00405    0.02259
 19 Mo    0.00000    0.00675    0.02471
 20 Mo   -0.00000    0.08920   -0.08431
 21 O    -0.08848    0.04575    0.09695
 22 O     0.08848    0.04575    0.09695
 23 O     0.00000   -0.04009    0.00267
 24 O     0.00000   -0.00275    0.76860
 25 Mo   -0.00000    0.00157   -3.09261
 26 Mo    0.00000   -0.00336    2.36269
 27 O     2.47561   -0.00088   -0.42881
 28 O    -2.47561   -0.00088   -0.42881
 29 O    -0.00000    0.00976    2.37049
 30 O     0.00000   -0.00742   -3.02251
 31 Mo   -0.00000    0.20804    0.14613
 32 Mo    0.00000   -0.01305   -0.58561
 33 O     2.62531   -0.02042   -0.21627
 34 O    -2.62531   -0.02042   -0.21627
 35 O    -0.00000    0.06636    2.30517
 36 O     0.00000   -0.00601    0.02853
 37 Mo   -0.00000    0.00572    0.00935
 38 Mo    0.00000   -0.00808    0.00287
 39 O    -0.00316   -0.00343    0.01189
 40 O     0.00316   -0.00343    0.01189
 41 O    -0.00000    0.02805   -0.01432
 42 O     0.00000    0.00012   -0.00165
 43 Mo    0.00000   -0.02246   -0.02889
 44 Mo    0.00000   -0.00908   -0.04413
 45 O     0.03819    0.02466   -0.06213
 46 O    -0.03819    0.02466   -0.06213
 47 O     0.00000   -0.01014    0.02314
 48 O    -0.00000    0.00333    0.76784
 49 Mo    0.00000   -0.00081   -3.08419
 50 Mo   -0.00000    0.00313    2.36386
 51 O     2.46480    0.00016   -0.43020
 52 O    -2.46480    0.00016   -0.43020
 53 O     0.00000   -0.00337    2.37005
 54 O    -0.00000    0.00592   -3.02458
 55 Mo   -0.00000    0.00225    0.38488
 56 Mo   -0.00000    0.00866   -0.59359
 57 O     2.60984    0.00308   -0.24424
 58 O    -2.60984    0.00308   -0.24424
 59 O     0.00000   -0.06189    2.31892
 60 O     0.00000   -0.01624    0.01607
 61 Mo    0.00000   -0.01856    0.00297
 62 Mo    0.00000   -0.03045   -0.00433
 63 O     0.00587   -0.01522    0.00032
 64 O    -0.00587   -0.01522    0.00032
 65 O    -0.00000    0.00943   -0.02528
 66 O    -0.00000    0.00178    0.02063
 67 Mo   -0.00000    0.01428   -0.00488
 68 Mo    0.00000   -0.04528    0.08013
 69 O     0.00409    0.00756    0.01375
 70 O    -0.00409    0.00756    0.01375
 71 O     0.00000   -0.03042   -0.00423
 72 N     0.00000   -0.13498   -0.52020
 73 N    -0.00000    0.00303    0.59704

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   O  O  O           
        Mo        Mo               
          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    1.649807   24.767500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.143569   25.756308    ( 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  13:37:04  -2.42   +inf  -629.772654    3      1      
iter:   2  13:39:35  -2.82  -2.81  -630.721125    3      1      
iter:   3  13:42:05  -3.24  -2.12  -629.752138    3      1      
iter:   4  13:44:35  -3.77  -3.58  -629.751004    3      1      
iter:   5  13:47:08  -4.08  -3.59  -629.750672    3      1      
iter:   6  13:49:41  -4.15  -3.88  -629.749967    3      1      
iter:   7  13:52:12  -4.61  -3.83  -629.750303    2      1      
iter:   8  13:54:42  -4.97  -4.00  -629.750349    2      1      
iter:   9  13:57:14  -5.12  -4.17  -629.752247    2      1      
iter:  10  13:59:47  -5.21  -3.70  -629.749338    3      1      
iter:  11  14:02:17  -5.63  -3.63  -629.749725    3      1      
iter:  12  14:04:48  -6.12  -4.21  -629.749778    2      1      
iter:  13  14:07:19  -6.27  -4.26  -629.749933    2      1      
iter:  14  14:09:49  -6.40  -4.65  -629.750016    2      1      
iter:  15  14:12:21  -6.84  -4.83  -629.750052    2      1      
iter:  16  14:14:49  -7.23  -4.93  -629.750039    2      1      
iter:  17  14:17:15  -7.43  -5.02  -629.750211    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243370, -43.749732, 0.074267) |e|*Ang

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

Kinetic:       +213.148819
Potential:     -420.073527
External:        +0.000000
XC:            -434.634497
Entropy (-ST):   -1.302023
Local:          +12.460005
--------------------------
Free energy:   -630.401223
Extrapolated:  -629.750211

Fermi level: -4.78914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.70920    0.06893
  0   316     -4.66039    0.04806
  0   317     -4.58288    0.02506
  0   318     -4.54205    0.01732

  1   315     -4.89181    0.32724
  1   316     -4.88368    0.32009
  1   317     -4.83565    0.27299
  1   318     -4.80076    0.23512



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.77037
  1 Mo    0.00000   -0.00768   -3.09283
  2 Mo    0.00000   -0.00007    2.36944
  3 O     2.47599    0.00106   -0.42922
  4 O    -2.47599    0.00106   -0.42922
  5 O    -0.00000    0.00363    2.37620
  6 O     0.00000   -0.00066   -3.05817
  7 Mo    0.00000   -0.19246    0.14521
  8 Mo   -0.00000    0.00046   -0.73048
  9 O     2.62633    0.02498   -0.21597
 10 O    -2.62633    0.02498   -0.21597
 11 O    -0.00000    0.00680    2.33990
 12 O    -0.00000    0.01453    0.01619
 13 Mo    0.00000   -0.02403   -0.01362
 14 Mo   -0.00000    0.02403   -0.00335
 15 O     0.00963    0.00275    0.01991
 16 O    -0.00963    0.00275    0.01991
 17 O    -0.00000    0.01174    0.08471
 18 O    -0.00000    0.00378    0.02182
 19 Mo    0.00000    0.00780    0.02166
 20 Mo   -0.00000    0.04947   -0.13753
 21 O    -0.10047    0.05757    0.10827
 22 O     0.10047    0.05757    0.10827
 23 O     0.00000   -0.03949    0.01197
 24 O     0.00000   -0.00266    0.76847
 25 Mo   -0.00000    0.00160   -3.09330
 26 Mo    0.00000   -0.00333    2.36149
 27 O     2.47487   -0.00084   -0.42946
 28 O    -2.47487   -0.00084   -0.42946
 29 O    -0.00000    0.00966    2.36977
 30 O     0.00000   -0.00736   -3.02378
 31 Mo   -0.00000    0.20807    0.14486
 32 Mo    0.00000   -0.01316   -0.58723
 33 O     2.62584   -0.02060   -0.21684
 34 O    -2.62584   -0.02060   -0.21684
 35 O    -0.00000    0.06633    2.30529
 36 O     0.00000   -0.00704    0.02929
 37 Mo   -0.00000    0.01579   -0.00081
 38 Mo    0.00000   -0.00764    0.00113
 39 O    -0.00278   -0.00428    0.01313
 40 O     0.00278   -0.00428    0.01313
 41 O    -0.00000    0.02370   -0.01524
 42 O     0.00000   -0.00138    0.00174
 43 Mo    0.00000   -0.02274   -0.03210
 44 Mo    0.00000   -0.00300   -0.04492
 45 O     0.02023    0.00799   -0.03788
 46 O    -0.02023    0.00799   -0.03788
 47 O     0.00000   -0.01310    0.02935
 48 O    -0.00000    0.00322    0.76756
 49 Mo    0.00000   -0.00062   -3.08501
 50 Mo   -0.00000    0.00314    2.36270
 51 O     2.46407    0.00016   -0.43087
 52 O    -2.46407    0.00016   -0.43087
 53 O     0.00000   -0.00343    2.36977
 54 O    -0.00000    0.00581   -3.02593
 55 Mo   -0.00000    0.00222    0.38383
 56 Mo   -0.00000    0.00898   -0.59650
 57 O     2.61034    0.00317   -0.24473
 58 O    -2.61034    0.00317   -0.24473
 59 O     0.00000   -0.06186    2.31908
 60 O     0.00000   -0.01384    0.01823
 61 Mo    0.00000   -0.01925    0.00456
 62 Mo    0.00000   -0.03066   -0.00538
 63 O     0.00562   -0.01528    0.00034
 64 O    -0.00562   -0.01528    0.00034
 65 O    -0.00000    0.00929   -0.03018
 66 O    -0.00000    0.00296    0.02330
 67 Mo   -0.00000    0.01510   -0.01432
 68 Mo    0.00000   -0.04618    0.07692
 69 O     0.00463    0.00701    0.01670
 70 O    -0.00463    0.00701    0.01670
 71 O     0.00000   -0.02788    0.00131
 72 N     0.00000   -0.30619   -0.88741
 73 N    -0.00000    0.14966    0.95708

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   O  O  O           
        Mo        Mo               
          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    1.641415   24.794251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.167119   25.767545    ( 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  14:29:31  -2.35   +inf  -629.758025    3      1      
iter:   2  14:31:52  -2.93  -2.84  -629.989499    4      1      
iter:   3  14:34:14  -3.25  -2.43  -629.773796    3      1      
iter:   4  14:36:36  -3.68  -2.78  -629.746236    3      1      
iter:   5  14:38:57  -3.92  -3.46  -629.740661    3      1      
iter:   6  14:41:19  -4.11  -3.55  -629.741020    3      1      
iter:   7  14:43:42  -4.55  -3.73  -629.741561    2      1      
iter:   8  14:46:02  -4.90  -4.06  -629.741104    3      1      
iter:   9  14:48:23  -5.07  -3.85  -629.742287    3      1      
iter:  10  14:50:44  -5.25  -4.04  -629.742347    3      1      
iter:  11  14:53:07  -5.82  -4.10  -629.741561    2      1      
iter:  12  14:55:28  -5.90  -4.19  -629.742000    2      1      
iter:  13  14:57:47  -6.02  -4.42  -629.741766    2      1      
iter:  14  15:00:06  -6.39  -4.69  -629.741677    2      1      
iter:  15  15:02:22  -6.74  -4.49  -629.741783    2      1      
iter:  16  15:04:39  -7.11  -4.82  -629.741814    2      1      
iter:  17  15:07:00  -7.57  -4.94  -629.741721    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243220, -43.758711, 0.084363) |e|*Ang

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

Kinetic:       +212.801523
Potential:     -419.811790
External:        +0.000000
XC:            -434.542329
Entropy (-ST):   -1.302250
Local:          +12.462000
--------------------------
Free energy:   -630.392846
Extrapolated:  -629.741721

Fermi level: -4.77838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69794    0.06869
  0   316     -4.65067    0.04846
  0   317     -4.57248    0.02514
  0   318     -4.53114    0.01729

  1   315     -4.88146    0.32760
  1   316     -4.87201    0.31927
  1   317     -4.82484    0.27294
  1   318     -4.79054    0.23572



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.76892
  1 Mo    0.00000   -0.00781   -3.09078
  2 Mo    0.00000   -0.00011    2.37212
  3 O     2.47836    0.00107   -0.42847
  4 O    -2.47836    0.00107   -0.42847
  5 O    -0.00000    0.00372    2.37867
  6 O     0.00000   -0.00067   -3.05575
  7 Mo    0.00000   -0.19242    0.14731
  8 Mo   -0.00000    0.00037   -0.72896
  9 O     2.62679    0.02502   -0.21472
 10 O    -2.62679    0.02502   -0.21472
 11 O    -0.00000    0.00681    2.34031
 12 O    -0.00000    0.01416    0.01845
 13 Mo    0.00000   -0.02927   -0.01396
 14 Mo   -0.00000    0.02380   -0.00358
 15 O     0.00901    0.00339    0.02109
 16 O    -0.00901    0.00339    0.02109
 17 O    -0.00000    0.02379    0.12847
 18 O    -0.00000    0.00359    0.02053
 19 Mo   -0.00000    0.01053    0.01914
 20 Mo   -0.00000    0.00572   -0.18130
 21 O    -0.11245    0.06692    0.11399
 22 O     0.11245    0.06692    0.11399
 23 O     0.00000   -0.03959    0.01267
 24 O     0.00000   -0.00266    0.76697
 25 Mo   -0.00000    0.00161   -3.09123
 26 Mo    0.00000   -0.00330    2.36428
 27 O     2.47722   -0.00086   -0.42872
 28 O    -2.47722   -0.00086   -0.42872
 29 O    -0.00000    0.00952    2.37161
 30 O     0.00000   -0.00749   -3.02126
 31 Mo   -0.00000    0.20809    0.14698
 32 Mo    0.00000   -0.01330   -0.58509
 33 O     2.62616   -0.02077   -0.21577
 34 O    -2.62616   -0.02077   -0.21577
 35 O    -0.00000    0.06626    2.30519
 36 O     0.00000   -0.00792    0.03033
 37 Mo   -0.00000    0.02493   -0.00910
 38 Mo    0.00000   -0.00737    0.00154
 39 O    -0.00309   -0.00494    0.01482
 40 O     0.00309   -0.00494    0.01482
 41 O    -0.00000    0.02008   -0.01408
 42 O     0.00000   -0.00236    0.00311
 43 Mo    0.00000   -0.02409   -0.03506
 44 Mo    0.00000   -0.00072   -0.04808
 45 O     0.00366   -0.00601   -0.02008
 46 O    -0.00366   -0.00601   -0.02008
 47 O     0.00000   -0.01307    0.02963
 48 O    -0.00000    0.00320    0.76591
 49 Mo    0.00000   -0.00042   -3.08296
 50 Mo   -0.00000    0.00316    2.36549
 51 O     2.46647    0.00016   -0.43012
 52 O    -2.46647    0.00016   -0.43012
 53 O     0.00000   -0.00348    2.37210
 54 O    -0.00000    0.00587   -3.02348
 55 Mo   -0.00000    0.00221    0.38598
 56 Mo   -0.00000    0.00937   -0.59571
 57 O     2.61067    0.00326   -0.24351
 58 O    -2.61067    0.00326   -0.24351
 59 O     0.00000   -0.06181    2.31911
 60 O     0.00000   -0.01142    0.02092
 61 Mo    0.00000   -0.01994    0.00655
 62 Mo    0.00000   -0.03064   -0.00481
 63 O     0.00462   -0.01531    0.00069
 64 O    -0.00462   -0.01531    0.00069
 65 O    -0.00000    0.00851   -0.03344
 66 O    -0.00000    0.00366    0.02467
 67 Mo   -0.00000    0.01532   -0.02057
 68 Mo    0.00000   -0.04667    0.06822
 69 O     0.00468    0.00677    0.01738
 70 O    -0.00468    0.00677    0.01738
 71 O     0.00000   -0.02746    0.00144
 72 N     0.00000   -0.12294   -0.82577
 73 N    -0.00000    0.07103    0.84094

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   O  O  O           
        Mo        Mo               
          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    1.643112   24.818430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.186247   25.778930    ( 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  15:14:41  -2.58   +inf  -629.793843    3      1      
iter:   2  15:17:15  -2.82  -2.75  -631.042058    3      1      
iter:   3  15:19:51  -3.19  -2.02  -629.734345    3      1      
iter:   4  15:22:27  -3.75  -3.51  -629.734850    3      1      
iter:   5  15:25:00  -4.21  -3.50  -629.732195    3      1      
iter:   6  15:27:33  -4.29  -3.85  -629.731022    3      1      
iter:   7  15:30:06  -4.70  -3.89  -629.731704    2      1      
iter:   8  15:32:39  -5.10  -4.14  -629.730675    2      1      
iter:   9  15:35:12  -5.33  -3.81  -629.732148    2      1      
iter:  10  15:37:46  -5.52  -4.05  -629.731689    2      1      
iter:  11  15:40:19  -5.74  -4.32  -629.731731    3      1      
iter:  12  15:42:53  -6.12  -4.26  -629.731334    2      1      
iter:  13  15:45:26  -6.47  -4.43  -629.731412    2      1      
iter:  14  15:47:59  -6.61  -4.79  -629.731244    2      1      
iter:  15  15:50:29  -6.79  -4.55  -629.731557    2      1      
iter:  16  15:52:58  -7.23  -4.73  -629.731492    2      1      
iter:  17  15:55:27  -7.55  -5.08  -629.731459    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243211, -43.767644, 0.098274) |e|*Ang

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

Kinetic:       +213.043257
Potential:     -420.006841
External:        +0.000000
XC:            -434.579547
Entropy (-ST):   -1.301542
Local:          +12.462443
--------------------------
Free energy:   -630.382230
Extrapolated:  -629.731459

Fermi level: -4.76550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68542    0.06886
  0   316     -4.63742    0.04831
  0   317     -4.55969    0.02516
  0   318     -4.51838    0.01731

  1   315     -4.86847    0.32749
  1   316     -4.85927    0.31939
  1   317     -4.81231    0.27330
  1   318     -4.77717    0.23517



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.76847
  1 Mo    0.00000   -0.00785   -3.09136
  2 Mo    0.00000   -0.00013    2.37061
  3 O     2.47750    0.00107   -0.42882
  4 O    -2.47750    0.00107   -0.42882
  5 O    -0.00000    0.00372    2.37930
  6 O     0.00000   -0.00069   -3.05655
  7 Mo    0.00000   -0.19246    0.14640
  8 Mo   -0.00000    0.00035   -0.73012
  9 O     2.62712    0.02505   -0.21459
 10 O    -2.62712    0.02505   -0.21459
 11 O    -0.00000    0.00682    2.34113
 12 O    -0.00000    0.01414    0.02050
 13 Mo    0.00000   -0.03481   -0.01753
 14 Mo   -0.00000    0.02369   -0.00429
 15 O     0.00922    0.00413    0.02216
 16 O    -0.00922    0.00413    0.02216
 17 O    -0.00000    0.02602    0.16813
 18 O    -0.00000    0.00327    0.01980
 19 Mo   -0.00000    0.01064    0.01824
 20 Mo    0.00000   -0.00642   -0.23229
 21 O    -0.12147    0.07677    0.12627
 22 O     0.12147    0.07677    0.12627
 23 O     0.00000   -0.03859    0.02023
 24 O     0.00000   -0.00262    0.76647
 25 Mo   -0.00000    0.00162   -3.09180
 26 Mo    0.00000   -0.00329    2.36287
 27 O     2.47635   -0.00085   -0.42908
 28 O    -2.47635   -0.00085   -0.42908
 29 O    -0.00000    0.00943    2.37183
 30 O     0.00000   -0.00732   -3.02216
 31 Mo   -0.00000    0.20814    0.14610
 32 Mo    0.00000   -0.01337   -0.58588
 33 O     2.62643   -0.02085   -0.21568
 34 O    -2.62643   -0.02085   -0.21568
 35 O    -0.00000    0.06630    2.30527
 36 O     0.00000   -0.00928    0.03214
 37 Mo   -0.00000    0.03246   -0.01608
 38 Mo    0.00000   -0.00715    0.00013
 39 O    -0.00281   -0.00571    0.01599
 40 O     0.00281   -0.00571    0.01599
 41 O    -0.00000    0.01773   -0.01716
 42 O     0.00000   -0.00319    0.00615
 43 Mo    0.00000   -0.02410   -0.03612
 44 Mo   -0.00000    0.00502   -0.04740
 45 O    -0.00824   -0.01804   -0.00030
 46 O     0.00824   -0.01804   -0.00030
 47 O     0.00000   -0.01577    0.03586
 48 O    -0.00000    0.00316    0.76538
 49 Mo    0.00000   -0.00036   -3.08354
 50 Mo   -0.00000    0.00316    2.36410
 51 O     2.46561    0.00016   -0.43047
 52 O    -2.46561    0.00016   -0.43047
 53 O     0.00000   -0.00343    2.37252
 54 O    -0.00000    0.00569   -3.02441
 55 Mo   -0.00000    0.00220    0.38526
 56 Mo   -0.00000    0.00954   -0.59686
 57 O     2.61084    0.00330   -0.24341
 58 O    -2.61084    0.00330   -0.24341
 59 O     0.00000   -0.06183    2.31915
 60 O     0.00000   -0.00981    0.02318
 61 Mo    0.00000   -0.02037    0.00733
 62 Mo    0.00000   -0.03073   -0.00583
 63 O     0.00496   -0.01536    0.00124
 64 O    -0.00496   -0.01536    0.00124
 65 O    -0.00000    0.00915   -0.03766
 66 O    -0.00000    0.00452    0.02745
 67 Mo   -0.00000    0.01624   -0.02693
 68 Mo    0.00000   -0.04813    0.07034
 69 O     0.00570    0.00611    0.02025
 70 O    -0.00570    0.00611    0.02025
 71 O     0.00000   -0.02587    0.00659
 72 N     0.00000   -0.31652   -1.11545
 73 N    -0.00000    0.28285    1.12597

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   O  O  O           
        Mo        Mo               
          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    1.641643   24.842800    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.207579   25.790499    ( 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  16:05:25  -2.50   +inf  -629.771328    3      1      
iter:   2  16:07:56  -2.88  -2.81  -630.606483    3      1      
iter:   3  16:10:28  -3.26  -2.11  -629.738930    3      1      
iter:   4  16:13:01  -3.67  -2.99  -629.725490    3      1      
iter:   5  16:15:35  -4.08  -3.63  -629.722928    3      1      
iter:   6  16:18:08  -4.17  -3.91  -629.722562    3      1      
iter:   7  16:20:40  -4.75  -3.98  -629.722512    2      1      
iter:   8  16:23:11  -5.00  -3.94  -629.723499    2      1      
iter:   9  16:25:45  -5.35  -4.14  -629.722888    2      1      
iter:  10  16:28:18  -5.37  -4.12  -629.723539    2      1      
iter:  11  16:30:49  -5.74  -4.21  -629.723813    2      1      
iter:  12  16:33:21  -5.97  -4.09  -629.723297    2      1      
iter:  13  16:35:54  -6.23  -4.28  -629.723042    2      1      
iter:  14  16:38:23  -6.57  -4.76  -629.723384    2      1      
iter:  15  16:40:50  -6.57  -4.42  -629.722989    2      1      
iter:  16  16:43:19  -7.03  -4.64  -629.723030    2      1      
iter:  17  16:45:46  -7.28  -4.80  -629.723103    2      1      
iter:  18  16:48:08  -7.71  -5.22  -629.723102    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243094, -43.773695, 0.107868) |e|*Ang

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

Kinetic:       +212.858369
Potential:     -419.868005
External:        +0.000000
XC:            -434.520925
Entropy (-ST):   -1.301232
Local:          +12.458074
--------------------------
Free energy:   -630.373718
Extrapolated:  -629.723102

Fermi level: -4.75624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.67622    0.06888
  0   316     -4.62809    0.04829
  0   317     -4.55057    0.02520
  0   318     -4.50899    0.01729

  1   315     -4.85914    0.32743
  1   316     -4.84985    0.31925
  1   317     -4.80327    0.27354
  1   318     -4.76768    0.23492



Forces in eV/Ang:
  0 O    -0.00000    0.00079    0.76841
  1 Mo    0.00000   -0.00796   -3.09093
  2 Mo    0.00000   -0.00014    2.37107
  3 O     2.47747    0.00106   -0.42887
  4 O    -2.47747    0.00106   -0.42887
  5 O    -0.00000    0.00375    2.37957
  6 O     0.00000   -0.00069   -3.05624
  7 Mo    0.00000   -0.19243    0.14668
  8 Mo   -0.00000    0.00031   -0.73116
  9 O     2.62724    0.02508   -0.21488
 10 O    -2.62724    0.02508   -0.21488
 11 O    -0.00000    0.00685    2.34136
 12 O    -0.00000    0.01395    0.02151
 13 Mo    0.00000   -0.04014   -0.02003
 14 Mo   -0.00000    0.02357   -0.00549
 15 O     0.00897    0.00460    0.02255
 16 O    -0.00897    0.00460    0.02255
 17 O    -0.00000    0.03124    0.20556
 18 O    -0.00000    0.00315    0.01912
 19 Mo   -0.00000    0.01163    0.01573
 20 Mo    0.00000   -0.02602   -0.28691
 21 O    -0.13070    0.08475    0.13167
 22 O     0.13070    0.08475    0.13167
 23 O     0.00000   -0.03871    0.02189
 24 O     0.00000   -0.00257    0.76639
 25 Mo   -0.00000    0.00168   -3.09132
 26 Mo    0.00000   -0.00329    2.36336
 27 O     2.47630   -0.00084   -0.42914
 28 O    -2.47630   -0.00084   -0.42914
 29 O    -0.00000    0.00938    2.37164
 30 O     0.00000   -0.00730   -3.02185
 31 Mo   -0.00000    0.20816    0.14640
 32 Mo    0.00000   -0.01351   -0.58660
 33 O     2.62646   -0.02094   -0.21603
 34 O    -2.62646   -0.02094   -0.21603
 35 O    -0.00000    0.06628    2.30511
 36 O     0.00000   -0.01064    0.03270
 37 Mo   -0.00000    0.03994   -0.02278
 38 Mo    0.00000   -0.00694   -0.00117
 39 O    -0.00285   -0.00621    0.01663
 40 O     0.00285   -0.00621    0.01663
 41 O    -0.00000    0.01509   -0.01698
 42 O     0.00000   -0.00426    0.00797
 43 Mo    0.00000   -0.02467   -0.03967
 44 Mo   -0.00000    0.00895   -0.05023
 45 O    -0.01839   -0.02868    0.01055
 46 O     0.01839   -0.02868    0.01055
 47 O     0.00000   -0.01722    0.03665
 48 O    -0.00000    0.00310    0.76523
 49 Mo    0.00000   -0.00026   -3.08311
 50 Mo   -0.00000    0.00318    2.36459
 51 O     2.46557    0.00015   -0.43054
 52 O    -2.46557    0.00015   -0.43054
 53 O     0.00000   -0.00347    2.37254
 54 O    -0.00000    0.00566   -3.02413
 55 Mo   -0.00000    0.00218    0.38567
 56 Mo   -0.00000    0.00982   -0.59826
 57 O     2.61080    0.00334   -0.24368
 58 O    -2.61080    0.00334   -0.24368
 59 O     0.00000   -0.06181    2.31904
 60 O     0.00000   -0.00784    0.02443
 61 Mo    0.00000   -0.02085    0.00812
 62 Mo    0.00000   -0.03081   -0.00701
 63 O     0.00431   -0.01539    0.00116
 64 O    -0.00431   -0.01539    0.00116
 65 O    -0.00000    0.00934   -0.04016
 66 O    -0.00000    0.00553    0.02919
 67 Mo   -0.00000    0.01688   -0.03395
 68 Mo    0.00000   -0.04917    0.06572
 69 O     0.00617    0.00596    0.01971
 70 O    -0.00617    0.00596    0.01971
 71 O     0.00000   -0.02439    0.00724
 72 N     0.00000   -0.25267   -1.03618
 73 N    -0.00000    0.23533    0.92525

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   O  O  O           
        Mo        Mo               
          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    1.641288   24.865941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.228130   25.801036    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:43  -2.55   +inf  -629.739498    3      1      
iter:   2  16:56:16  -3.06  -2.97  -630.102693    3      1      
iter:   3  16:58:50  -3.47  -2.28  -629.723393    3      1      
iter:   4  17:01:23  -3.87  -3.17  -629.717304    3      1      
iter:   5  17:03:56  -4.12  -3.68  -629.714473    3      1      
iter:   6  17:06:29  -4.30  -3.76  -629.714822    3      1      
iter:   7  17:09:02  -4.98  -3.99  -629.714891    2      1      
iter:   8  17:11:33  -5.23  -3.98  -629.715620    2      1      
iter:   9  17:14:07  -5.34  -4.34  -629.715637    3      1      
iter:  10  17:16:40  -5.46  -4.16  -629.715415    3      1      
iter:  11  17:19:12  -5.82  -4.02  -629.716191    3      1      
iter:  12  17:21:43  -6.14  -4.06  -629.715351    2      1      
iter:  13  17:24:16  -6.18  -4.69  -629.715415    2      1      
iter:  14  17:26:49  -6.54  -4.84  -629.715288    2      1      
iter:  15  17:29:19  -7.01  -4.62  -629.715433    2      1      
iter:  16  17:31:48  -7.34  -5.11  -629.715396    2      1      
iter:  17  17:34:18  -7.52  -4.95  -629.715380    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243031, -43.778800, 0.116496) |e|*Ang

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

Kinetic:       +212.691898
Potential:     -419.738306
External:        +0.000000
XC:            -434.474064
Entropy (-ST):   -1.300993
Local:          +12.455589
--------------------------
Free energy:   -630.365876
Extrapolated:  -629.715380

Fermi level: -4.74770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.66764    0.06886
  0   316     -4.61967    0.04833
  0   317     -4.54218    0.02523
  0   318     -4.50022    0.01725

  1   315     -4.85055    0.32739
  1   316     -4.84110    0.31906
  1   317     -4.79492    0.27373
  1   318     -4.75911    0.23489



Forces in eV/Ang:
  0 O    -0.00000    0.00080    0.76815
  1 Mo    0.00000   -0.00803   -3.08997
  2 Mo    0.00000   -0.00016    2.37221
  3 O     2.47800    0.00105   -0.42846
  4 O    -2.47800    0.00105   -0.42846
  5 O    -0.00000    0.00377    2.38062
  6 O     0.00000   -0.00070   -3.05531
  7 Mo    0.00000   -0.19247    0.14691
  8 Mo   -0.00000    0.00027   -0.73157
  9 O     2.62721    0.02511   -0.21468
 10 O    -2.62721    0.02511   -0.21468
 11 O    -0.00000    0.00686    2.34132
 12 O    -0.00000    0.01377    0.02285
 13 Mo    0.00000   -0.04483   -0.02270
 14 Mo   -0.00000    0.02349   -0.00687
 15 O     0.00899    0.00513    0.02276
 16 O    -0.00899    0.00513    0.02276
 17 O    -0.00000    0.03482    0.23636
 18 O    -0.00000    0.00300    0.01806
 19 Mo   -0.00000    0.01241    0.01512
 20 Mo    0.00000   -0.04006   -0.33550
 21 O    -0.13948    0.09291    0.13848
 22 O     0.13948    0.09291    0.13848
 23 O     0.00000   -0.03843    0.02473
 24 O     0.00000   -0.00255    0.76607
 25 Mo   -0.00000    0.00172   -3.09035
 26 Mo    0.00000   -0.00327    2.36457
 27 O     2.47682   -0.00083   -0.42874
 28 O    -2.47682   -0.00083   -0.42874
 29 O    -0.00000    0.00929    2.37229
 30 O     0.00000   -0.00730   -3.02093
 31 Mo   -0.00000    0.20821    0.14666
 32 Mo    0.00000   -0.01362   -0.58674
 33 O     2.62637   -0.02103   -0.21590
 34 O    -2.62637   -0.02103   -0.21590
 35 O    -0.00000    0.06628    2.30461
 36 O     0.00000   -0.01180    0.03347
 37 Mo   -0.00000    0.04650   -0.02898
 38 Mo    0.00000   -0.00678   -0.00284
 39 O    -0.00273   -0.00677    0.01703
 40 O     0.00273   -0.00677    0.01703
 41 O    -0.00000    0.01278   -0.01805
 42 O     0.00000   -0.00505    0.00963
 43 Mo    0.00000   -0.02518   -0.04070
 44 Mo   -0.00000    0.01158   -0.05078
 45 O    -0.02874   -0.03920    0.02315
 46 O     0.02874   -0.03920    0.02315
 47 O     0.00000   -0.01849    0.03881
 48 O    -0.00000    0.00308    0.76486
 49 Mo    0.00000   -0.00019   -3.08216
 50 Mo   -0.00000    0.00317    2.36582
 51 O     2.46611    0.00015   -0.43015
 52 O    -2.46611    0.00015   -0.43015
 53 O     0.00000   -0.00346    2.37339
 54 O    -0.00000    0.00564   -3.02324
 55 Mo   -0.00000    0.00217    0.38599
 56 Mo   -0.00000    0.01006   -0.59890
 57 O     2.61064    0.00337   -0.24348
 58 O    -2.61064    0.00337   -0.24348
 59 O     0.00000   -0.06182    2.31857
 60 O     0.00000   -0.00623    0.02575
 61 Mo    0.00000   -0.02131    0.00815
 62 Mo    0.00000   -0.03086   -0.00857
 63 O     0.00416   -0.01542    0.00088
 64 O    -0.00416   -0.01542    0.00088
 65 O    -0.00000    0.00972   -0.04313
 66 O    -0.00000    0.00631    0.03092
 67 Mo   -0.00000    0.01755   -0.03876
 68 Mo    0.00000   -0.04971    0.06343
 69 O     0.00720    0.00558    0.01963
 70 O    -0.00720    0.00558    0.01963
 71 O     0.00000   -0.02342    0.00886
 72 N     0.00000   -0.19348   -0.93018
 73 N    -0.00000    0.18163    0.93183

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   O  O  O           
        Mo        Mo               
          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    1.641862   24.889742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.247916   25.812583    ( 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  17:42:14  -2.56   +inf  -629.739888    3      1      
iter:   2  17:44:34  -3.02  -2.92  -630.296895    3      1      
iter:   3  17:46:58  -3.39  -2.19  -629.711579    3      1      
iter:   4  17:49:20  -3.85  -3.39  -629.710984    3      1      
iter:   5  17:51:39  -4.20  -3.53  -629.707392    3      1      
iter:   6  17:54:00  -4.32  -3.75  -629.707552    3      1      
iter:   7  17:56:21  -4.97  -3.97  -629.707756    2      1      
iter:   8  17:58:40  -5.23  -4.04  -629.708240    2      1      
iter:   9  18:01:01  -5.27  -4.40  -629.708455    2      1      
iter:  10  18:03:22  -5.57  -4.24  -629.709137    2      1      
iter:  11  18:05:43  -5.89  -3.96  -629.708447    2      1      
iter:  12  18:08:03  -5.95  -4.28  -629.707534    3      1      
iter:  13  18:10:24  -6.34  -3.98  -629.708223    2      1      
iter:  14  18:12:45  -6.93  -4.77  -629.708112    2      1      
iter:  15  18:15:07  -6.96  -4.86  -629.708171    2      1      
iter:  16  18:17:28  -7.07  -5.08  -629.708152    2      1      
iter:  17  18:19:45  -7.57  -5.15  -629.708187    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242968, -43.783672, 0.125241) |e|*Ang

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

Kinetic:       +212.571529
Potential:     -419.643186
External:        +0.000000
XC:            -434.433555
Entropy (-ST):   -1.300583
Local:          +12.447317
--------------------------
Free energy:   -630.358479
Extrapolated:  -629.708187

Fermi level: -4.73965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65995    0.06904
  0   316     -4.61132    0.04822
  0   317     -4.53422    0.02525
  0   318     -4.49256    0.01732

  1   315     -4.84256    0.32744
  1   316     -4.83305    0.31906
  1   317     -4.78708    0.27396
  1   318     -4.75064    0.23441



Forces in eV/Ang:
  0 O    -0.00000    0.00080    0.76814
  1 Mo    0.00000   -0.00811   -3.09097
  2 Mo    0.00000   -0.00017    2.37060
  3 O     2.47711    0.00105   -0.42908
  4 O    -2.47711    0.00105   -0.42908
  5 O    -0.00000    0.00378    2.38043
  6 O     0.00000   -0.00070   -3.05673
  7 Mo    0.00000   -0.19246    0.14583
  8 Mo    0.00000    0.00025   -0.73311
  9 O     2.62781    0.02512   -0.21485
 10 O    -2.62781    0.02512   -0.21485
 11 O    -0.00000    0.00687    2.34213
 12 O    -0.00000    0.01373    0.02445
 13 Mo    0.00000   -0.05005   -0.02470
 14 Mo   -0.00000    0.02338   -0.00697
 15 O     0.00905    0.00556    0.02361
 16 O    -0.00905    0.00556    0.02361
 17 O    -0.00000    0.03722    0.26834
 18 O    -0.00000    0.00286    0.01749
 19 Mo   -0.00000    0.01286    0.01502
 20 Mo    0.00000   -0.05104   -0.39148
 21 O    -0.14779    0.10003    0.14689
 22 O     0.14779    0.10003    0.14689
 23 O     0.00000   -0.03824    0.02697
 24 O     0.00000   -0.00252    0.76602
 25 Mo   -0.00000    0.00178   -3.09132
 26 Mo    0.00000   -0.00326    2.36302
 27 O     2.47592   -0.00083   -0.42936
 28 O    -2.47592   -0.00083   -0.42936
 29 O    -0.00000    0.00925    2.37171
 30 O     0.00000   -0.00723   -3.02238
 31 Mo   -0.00000    0.20821    0.14558
 32 Mo    0.00000   -0.01376   -0.58805
 33 O     2.62690   -0.02109   -0.21610
 34 O    -2.62690   -0.02109   -0.21610
 35 O    -0.00000    0.06628    2.30500
 36 O     0.00000   -0.01315    0.03469
 37 Mo   -0.00000    0.05325   -0.03379
 38 Mo    0.00000   -0.00654   -0.00333
 39 O    -0.00256   -0.00724    0.01803
 40 O     0.00256   -0.00724    0.01803
 41 O    -0.00000    0.01082   -0.01837
 42 O     0.00000   -0.00599    0.01160
 43 Mo    0.00000   -0.02539   -0.04166
 44 Mo   -0.00000    0.01613   -0.05197
 45 O    -0.03771   -0.04830    0.03573
 46 O     0.03771   -0.04830    0.03573
 47 O     0.00000   -0.01961    0.04127
 48 O    -0.00000    0.00304    0.76478
 49 Mo    0.00000   -0.00014   -3.08316
 50 Mo   -0.00000    0.00318    2.36427
 51 O     2.46522    0.00015   -0.43077
 52 O    -2.46522    0.00015   -0.43077
 53 O     0.00000   -0.00347    2.37294
 54 O    -0.00000    0.00556   -3.02471
 55 Mo   -0.00000    0.00215    0.38508
 56 Mo   -0.00000    0.01030   -0.60057
 57 O     2.61109    0.00340   -0.24364
 58 O    -2.61109    0.00340   -0.24364
 59 O     0.00000   -0.06179    2.31896
 60 O     0.00000   -0.00465    0.02739
 61 Mo    0.00000   -0.02167    0.00942
 62 Mo    0.00000   -0.03097   -0.00894
 63 O     0.00407   -0.01545    0.00132
 64 O    -0.00407   -0.01545    0.00132
 65 O    -0.00000    0.00998   -0.04530
 66 O    -0.00000    0.00727    0.03279
 67 Mo   -0.00000    0.01817   -0.04282
 68 Mo    0.00000   -0.05101    0.06257
 69 O     0.00702    0.00522    0.02115
 70 O    -0.00702    0.00522    0.02115
 71 O     0.00000   -0.02268    0.01083
 72 N     0.00000   -0.17657   -0.88785
 73 N    -0.00000    0.18662    0.88132

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          
            O    O  O              
        Mo   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    1.643939   24.913129    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.267333   25.824322    ( 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  18:29:34  -2.59   +inf  -629.712180    3      1      
iter:   2  18:31:55  -3.22  -3.08  -629.836263    3      1      
iter:   3  18:34:17  -3.62  -2.49  -629.715962    3      1      
iter:   4  18:36:37  -4.03  -3.05  -629.699231    3      1      
iter:   5  18:38:57  -4.16  -3.81  -629.696999    3      1      
iter:   6  18:41:17  -4.40  -3.74  -629.697588    3      1      
iter:   7  18:43:38  -5.22  -4.07  -629.697555    2      1      
iter:   8  18:45:59  -5.29  -4.03  -629.699147    3      1      
iter:   9  18:48:20  -5.53  -3.86  -629.698032    3      1      
iter:  10  18:50:41  -5.58  -4.14  -629.697973    3      1      
iter:  11  18:53:02  -5.95  -4.04  -629.698624    3      1      
iter:  12  18:55:22  -6.30  -4.16  -629.698204    2      1      
iter:  13  18:57:44  -6.31  -4.52  -629.698082    2      1      
iter:  14  19:00:05  -6.49  -4.84  -629.697883    2      1      
iter:  15  19:02:28  -7.02  -4.55  -629.698211    2      1      
iter:  16  19:04:48  -7.22  -4.59  -629.698055    2      1      
iter:  17  19:07:08  -7.57  -5.05  -629.697991    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242923, -43.787394, 0.132460) |e|*Ang

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

Kinetic:       +212.444689
Potential:     -419.546492
External:        +0.000000
XC:            -434.395303
Entropy (-ST):   -1.300424
Local:          +12.449328
--------------------------
Free energy:   -630.348203
Extrapolated:  -629.697991

Fermi level: -4.73244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65253    0.06894
  0   316     -4.60441    0.04833
  0   317     -4.52717    0.02529
  0   318     -4.48493    0.01725

  1   315     -4.83530    0.32740
  1   316     -4.82556    0.31881
  1   317     -4.78005    0.27414
  1   318     -4.74353    0.23453



Forces in eV/Ang:
  0 O    -0.00000    0.00081    0.76759
  1 Mo    0.00000   -0.00818   -3.08992
  2 Mo    0.00000   -0.00017    2.37210
  3 O     2.47808    0.00104   -0.42859
  4 O    -2.47808    0.00104   -0.42859
  5 O    -0.00000    0.00379    2.38154
  6 O     0.00000   -0.00071   -3.05493
  7 Mo    0.00000   -0.19247    0.14723
  8 Mo    0.00000    0.00022   -0.73289
  9 O     2.62759    0.02518   -0.21452
 10 O    -2.62759    0.02518   -0.21452
 11 O    -0.00000    0.00688    2.34226
 12 O    -0.00000    0.01362    0.02579
 13 Mo    0.00000   -0.05462   -0.02815
 14 Mo   -0.00000    0.02333   -0.00899
 15 O     0.00881    0.00599    0.02371
 16 O    -0.00881    0.00599    0.02371
 17 O    -0.00000    0.03782    0.29440
 18 O    -0.00000    0.00270    0.01610
 19 Mo   -0.00000    0.01364    0.01591
 20 Mo    0.00000   -0.05481   -0.43945
 21 O    -0.15587    0.10784    0.15447
 22 O     0.15587    0.10784    0.15447
 23 O     0.00000   -0.03762    0.03019
 24 O     0.00000   -0.00249    0.76543
 25 Mo   -0.00000    0.00184   -3.09025
 26 Mo    0.00000   -0.00326    2.36458
 27 O     2.47688   -0.00081   -0.42888
 28 O    -2.47688   -0.00081   -0.42888
 29 O    -0.00000    0.00919    2.37249
 30 O     0.00000   -0.00724   -3.02059
 31 Mo   -0.00000    0.20823    0.14700
 32 Mo    0.00000   -0.01388   -0.58770
 33 O     2.62666   -0.02118   -0.21581
 34 O    -2.62666   -0.02118   -0.21581
 35 O    -0.00000    0.06627    2.30477
 36 O     0.00000   -0.01444    0.03557
 37 Mo   -0.00000    0.05908   -0.03937
 38 Mo    0.00000   -0.00640   -0.00537
 39 O    -0.00277   -0.00770    0.01820
 40 O     0.00277   -0.00770    0.01820
 41 O    -0.00000    0.00901   -0.01999
 42 O     0.00000   -0.00663    0.01289
 43 Mo    0.00000   -0.02621   -0.04054
 44 Mo   -0.00000    0.01821   -0.04988
 45 O    -0.04709   -0.05806    0.04783
 46 O     0.04709   -0.05806    0.04783
 47 O     0.00000   -0.02110    0.04409
 48 O    -0.00000    0.00301    0.76416
 49 Mo    0.00000   -0.00011   -3.08212
 50 Mo   -0.00000    0.00318    2.36585
 51 O     2.46620    0.00015   -0.43029
 52 O    -2.46620    0.00015   -0.43029
 53 O     0.00000   -0.00345    2.37381
 54 O    -0.00000    0.00557   -3.02295
 55 Mo   -0.00000    0.00214    0.38658
 56 Mo   -0.00000    0.01052   -0.60047
 57 O     2.61077    0.00341   -0.24329
 58 O    -2.61077    0.00341   -0.24329
 59 O     0.00000   -0.06179    2.31874
 60 O     0.00000   -0.00332    0.02847
 61 Mo    0.00000   -0.02204    0.00884
 62 Mo    0.00000   -0.03100   -0.01093
 63 O     0.00355   -0.01546    0.00085
 64 O    -0.00355   -0.01546    0.00085
 65 O    -0.00000    0.01059   -0.04788
 66 O    -0.00000    0.00798    0.03411
 67 Mo   -0.00000    0.01887   -0.04536
 68 Mo    0.00000   -0.05143    0.06249
 69 O     0.00780    0.00478    0.02119
 70 O    -0.00780    0.00478    0.02119
 71 O     0.00000   -0.02182    0.01301
 72 N     0.00000   -0.15940   -0.95554
 73 N    -0.00000    0.07619    0.78928

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.654239   24.932332    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.284872   25.836000    ( 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  19:21:34  -2.75   +inf  -629.699174    2      1      
iter:   2  19:23:54  -3.50  -3.21  -629.739811    3      1      
iter:   3  19:26:13  -3.89  -2.66  -629.701089    3      1      
iter:   4  19:28:35  -4.40  -3.17  -629.691001    3      1      
iter:   5  19:30:56  -4.23  -3.87  -629.690787    2      1      
iter:   6  19:33:16  -4.90  -4.02  -629.690393    2      1      
iter:   7  19:35:36  -5.47  -4.35  -629.690724    2      1      
iter:   8  19:37:57  -5.35  -4.16  -629.689312    3      1      
iter:   9  19:40:17  -5.53  -3.70  -629.690066    3      1      
iter:  10  19:42:38  -5.79  -4.28  -629.691085    2      1      
iter:  11  19:45:00  -6.21  -4.01  -629.690226    2      1      
iter:  12  19:47:21  -6.80  -4.66  -629.690227    2      1      
iter:  13  19:49:42  -6.58  -4.73  -629.690329    2      1      
iter:  14  19:52:05  -6.83  -4.92  -629.690218    2      1      
iter:  15  19:54:36  -7.26  -4.83  -629.690304    2      1      
iter:  16  19:57:09  -7.34  -5.05  -629.690389    2      1      
iter:  17  19:59:40  -7.87  -4.92  -629.690272    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242919, -43.789643, 0.139902) |e|*Ang

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

Kinetic:       +212.704424
Potential:     -419.756747
External:        +0.000000
XC:            -434.435561
Entropy (-ST):   -1.300042
Local:          +12.447633
--------------------------
Free energy:   -630.340293
Extrapolated:  -629.690272

Fermi level: -4.72545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64578    0.06905
  0   316     -4.59731    0.04829
  0   317     -4.52028    0.02531
  0   318     -4.47831    0.01731

  1   315     -4.82844    0.32751
  1   316     -4.81856    0.31879
  1   317     -4.77320    0.27429
  1   318     -4.73633    0.23430



Forces in eV/Ang:
  0 O    -0.00000    0.00080    0.76741
  1 Mo    0.00000   -0.00819   -3.09036
  2 Mo    0.00000   -0.00017    2.37078
  3 O     2.47760    0.00104   -0.42896
  4 O    -2.47760    0.00104   -0.42896
  5 O    -0.00000    0.00376    2.38174
  6 O     0.00000   -0.00071   -3.05597
  7 Mo    0.00000   -0.19250    0.14621
  8 Mo    0.00000    0.00024   -0.73436
  9 O     2.62809    0.02522   -0.21456
 10 O    -2.62809    0.02522   -0.21456
 11 O    -0.00000    0.00688    2.34290
 12 O    -0.00000    0.01380    0.02727
 13 Mo    0.00000   -0.05868   -0.03010
 14 Mo   -0.00000    0.02336   -0.00809
 15 O     0.00892    0.00635    0.02454
 16 O    -0.00892    0.00635    0.02454
 17 O    -0.00000    0.03336    0.31807
 18 O    -0.00000    0.00252    0.01539
 19 Mo   -0.00000    0.01350    0.01544
 20 Mo    0.00000   -0.04193   -0.48597
 21 O    -0.16101    0.11367    0.16404
 22 O     0.16101    0.11367    0.16404
 23 O     0.00000   -0.03658    0.03321
 24 O     0.00000   -0.00245    0.76517
 25 Mo   -0.00000    0.00188   -3.09068
 26 Mo    0.00000   -0.00326    2.36332
 27 O     2.47641   -0.00081   -0.42925
 28 O    -2.47641   -0.00081   -0.42925
 29 O    -0.00000    0.00917    2.37245
 30 O     0.00000   -0.00718   -3.02166
 31 Mo   -0.00000    0.20825    0.14598
 32 Mo    0.00000   -0.01398   -0.58920
 33 O     2.62719   -0.02122   -0.21581
 34 O    -2.62719   -0.02122   -0.21581
 35 O    -0.00000    0.06625    2.30524
 36 O     0.00000   -0.01568    0.03701
 37 Mo   -0.00000    0.06342   -0.04092
 38 Mo    0.00000   -0.00631   -0.00490
 39 O    -0.00278   -0.00808    0.01891
 40 O     0.00278   -0.00808    0.01891
 41 O    -0.00000    0.00826   -0.02146
 42 O     0.00000   -0.00733    0.01434
 43 Mo    0.00000   -0.02669   -0.04091
 44 Mo   -0.00000    0.02143   -0.05040
 45 O    -0.05309   -0.06462    0.05878
 46 O     0.05309   -0.06462    0.05878
 47 O     0.00000   -0.02261    0.04757
 48 O    -0.00000    0.00298    0.76396
 49 Mo    0.00000   -0.00015   -3.08256
 50 Mo   -0.00000    0.00317    2.36460
 51 O     2.46572    0.00014   -0.43066
 52 O    -2.46572    0.00014   -0.43066
 53 O     0.00000   -0.00341    2.37369
 54 O    -0.00000    0.00555   -3.02402
 55 Mo   -0.00000    0.00212    0.38567
 56 Mo   -0.00000    0.01063   -0.60170
 57 O     2.61119    0.00339   -0.24330
 58 O    -2.61119    0.00339   -0.24330
 59 O     0.00000   -0.06174    2.31914
 60 O     0.00000   -0.00268    0.02955
 61 Mo    0.00000   -0.02215    0.01061
 62 Mo    0.00000   -0.03106   -0.01021
 63 O     0.00344   -0.01548    0.00127
 64 O    -0.00344   -0.01548    0.00127
 65 O    -0.00000    0.01163   -0.04894
 66 O    -0.00000    0.00880    0.03537
 67 Mo   -0.00000    0.02008   -0.04911
 68 Mo    0.00000   -0.05281    0.06384
 69 O     0.00750    0.00419    0.02361
 70 O    -0.00750    0.00419    0.02361
 71 O     0.00000   -0.02155    0.01551
 72 N     0.00000   -0.30760   -1.11867
 73 N    -0.00000    0.32896    1.05530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.663847   24.951364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.303894   25.848211    ( 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  20:12:29  -2.71   +inf  -629.715886    3      1      
iter:   2  20:15:01  -3.15  -2.91  -630.207378    3      1      
iter:   3  20:17:32  -3.55  -2.22  -629.692458    3      1      
iter:   4  20:20:04  -3.98  -3.19  -629.687068    3      1      
iter:   5  20:22:37  -4.32  -3.74  -629.684777    3      1      
iter:   6  20:25:09  -4.44  -3.91  -629.684926    3      1      
iter:   7  20:27:40  -5.23  -4.13  -629.684909    2      1      
iter:   8  20:30:12  -5.44  -4.12  -629.685651    2      1      
iter:   9  20:32:45  -5.61  -4.25  -629.685277    3      1      
iter:  10  20:35:16  -5.56  -4.26  -629.685637    3      1      
iter:  11  20:37:49  -6.05  -4.15  -629.685772    3      1      
iter:  12  20:40:27  -6.38  -4.22  -629.685377    2      1      
iter:  13  20:42:58  -6.44  -4.59  -629.685226    2      1      
iter:  14  20:45:25  -6.90  -4.92  -629.685389    2      1      
iter:  15  20:47:55  -7.14  -4.81  -629.685185    2      1      
iter:  16  20:50:23  -7.56  -4.76  -629.685310    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242860, -43.789949, 0.144992) |e|*Ang

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

Kinetic:       +212.679376
Potential:     -419.745566
External:        +0.000000
XC:            -434.414176
Entropy (-ST):   -1.299659
Local:          +12.444885
--------------------------
Free energy:   -630.335140
Extrapolated:  -629.685310

Fermi level: -4.72071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64114    0.06910
  0   316     -4.59239    0.04822
  0   317     -4.51558    0.02532
  0   318     -4.47337    0.01728

  1   315     -4.82352    0.32736
  1   316     -4.81394    0.31891
  1   317     -4.76871    0.27455
  1   318     -4.73136    0.23405



Forces in eV/Ang:
  0 O    -0.00000    0.00079    0.76742
  1 Mo    0.00000   -0.00822   -3.09040
  2 Mo    0.00000   -0.00016    2.37104
  3 O     2.47726    0.00103   -0.42899
  4 O    -2.47726    0.00103   -0.42899
  5 O    -0.00000    0.00375    2.38218
  6 O     0.00000   -0.00071   -3.05598
  7 Mo    0.00000   -0.19256    0.14616
  8 Mo    0.00000    0.00025   -0.73495
  9 O     2.62809    0.02529   -0.21483
 10 O    -2.62809    0.02529   -0.21483
 11 O    -0.00000    0.00689    2.34267
 12 O    -0.00000    0.01380    0.02784
 13 Mo    0.00000   -0.06254   -0.03333
 14 Mo   -0.00000    0.02342   -0.00918
 15 O     0.00894    0.00682    0.02499
 16 O    -0.00894    0.00682    0.02499
 17 O    -0.00000    0.03048    0.33735
 18 O    -0.00000    0.00250    0.01458
 19 Mo   -0.00000    0.01349    0.01469
 20 Mo    0.00000   -0.03338   -0.52763
 21 O    -0.16656    0.12001    0.16870
 22 O     0.16656    0.12001    0.16870
 23 O     0.00000   -0.03644    0.03408
 24 O     0.00000   -0.00243    0.76512
 25 Mo   -0.00000    0.00194   -3.09071
 26 Mo    0.00000   -0.00326    2.36360
 27 O     2.47608   -0.00080   -0.42928
 28 O    -2.47608   -0.00080   -0.42928
 29 O    -0.00000    0.00913    2.37268
 30 O     0.00000   -0.00713   -3.02168
 31 Mo   -0.00000    0.20828    0.14593
 32 Mo    0.00000   -0.01404   -0.58981
 33 O     2.62720   -0.02128   -0.21606
 34 O    -2.62720   -0.02128   -0.21606
 35 O    -0.00000    0.06629    2.30462
 36 O     0.00000   -0.01675    0.03758
 37 Mo   -0.00000    0.06764   -0.04426
 38 Mo    0.00000   -0.00615   -0.00673
 39 O    -0.00278   -0.00855    0.01933
 40 O     0.00278   -0.00855    0.01933
 41 O    -0.00000    0.00720   -0.02297
 42 O     0.00000   -0.00763    0.01609
 43 Mo    0.00000   -0.02723   -0.04220
 44 Mo   -0.00000    0.02306   -0.05195
 45 O    -0.05811   -0.07180    0.06263
 46 O     0.05811   -0.07180    0.06263
 47 O     0.00000   -0.02334    0.04789
 48 O    -0.00000    0.00296    0.76393
 49 Mo    0.00000   -0.00018   -3.08258
 50 Mo   -0.00000    0.00317    2.36489
 51 O     2.46538    0.00014   -0.43070
 52 O    -2.46538    0.00014   -0.43070
 53 O     0.00000   -0.00337    2.37388
 54 O    -0.00000    0.00552   -3.02404
 55 Mo   -0.00000    0.00211    0.38572
 56 Mo   -0.00000    0.01072   -0.60212
 57 O     2.61110    0.00337   -0.24354
 58 O    -2.61110    0.00337   -0.24354
 59 O     0.00000   -0.06177    2.31843
 60 O     0.00000   -0.00202    0.02995
 61 Mo    0.00000   -0.02229    0.01003
 62 Mo    0.00000   -0.03125   -0.01191
 63 O     0.00352   -0.01552    0.00144
 64 O    -0.00352   -0.01552    0.00144
 65 O    -0.00000    0.01285   -0.05094
 66 O    -0.00000    0.00913    0.03702
 67 Mo   -0.00000    0.02100   -0.05315
 68 Mo    0.00000   -0.05250    0.06355
 69 O     0.00911    0.00404    0.02213
 70 O    -0.00911    0.00404    0.02213
 71 O     0.00000   -0.02114    0.01534
 72 N     0.00000   -0.32414   -1.09365
 73 N    -0.00000    0.34526    0.98403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.674758   24.969154    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.323383   25.860028    ( 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  21:00:16  -2.71   +inf  -629.680920    3      1      
iter:   2  21:02:47  -3.55  -3.47  -629.684294    3      1      
iter:   3  21:05:19  -4.02  -3.10  -629.690174    3      1      
iter:   4  21:07:51  -4.47  -3.19  -629.679052    3      1      
iter:   5  21:10:22  -4.23  -3.66  -629.677933    3      1      
iter:   6  21:12:54  -4.87  -3.75  -629.678529    2      1      
iter:   7  21:15:27  -5.47  -4.13  -629.678222    2      1      
iter:   8  21:17:57  -5.30  -4.05  -629.679115    2      1      
iter:   9  21:20:28  -5.56  -4.18  -629.678860    3      1      
iter:  10  21:23:02  -5.84  -4.46  -629.678909    3      1      
iter:  11  21:25:33  -6.29  -4.44  -629.679272    3      1      
iter:  12  21:28:05  -6.09  -4.13  -629.677977    2      1      
iter:  13  21:30:35  -6.33  -3.89  -629.678900    2      1      
iter:  14  21:33:02  -7.09  -4.63  -629.678823    2      1      
iter:  15  21:35:30  -7.01  -4.80  -629.678712    2      1      
iter:  16  21:37:59  -7.55  -5.13  -629.678688    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242819, -43.789904, 0.149082) |e|*Ang

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

Kinetic:       +212.602238
Potential:     -419.694350
External:        +0.000000
XC:            -434.384522
Entropy (-ST):   -1.299601
Local:          +12.447746
--------------------------
Free energy:   -630.328489
Extrapolated:  -629.678688

Fermi level: -4.71649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63683    0.06905
  0   316     -4.58843    0.04832
  0   317     -4.51148    0.02534
  0   318     -4.46914    0.01728

  1   315     -4.81943    0.32746
  1   316     -4.80950    0.31871
  1   317     -4.76453    0.27459
  1   318     -4.72728    0.23420



Forces in eV/Ang:
  0 O    -0.00000    0.00079    0.76719
  1 Mo    0.00000   -0.00825   -3.08996
  2 Mo    0.00000   -0.00016    2.37177
  3 O     2.47785    0.00103   -0.42887
  4 O    -2.47785    0.00103   -0.42887
  5 O    -0.00000    0.00373    2.38243
  6 O     0.00000   -0.00072   -3.05549
  7 Mo    0.00000   -0.19256    0.14622
  8 Mo    0.00000    0.00025   -0.73534
  9 O     2.62815    0.02531   -0.21470
 10 O    -2.62815    0.02531   -0.21470
 11 O    -0.00000    0.00688    2.34273
 12 O    -0.00000    0.01387    0.02867
 13 Mo    0.00000   -0.06613   -0.03557
 14 Mo   -0.00000    0.02345   -0.00966
 15 O     0.00881    0.00698    0.02501
 16 O    -0.00881    0.00698    0.02501
 17 O    -0.00000    0.02695    0.35831
 18 O    -0.00000    0.00242    0.01379
 19 Mo   -0.00000    0.01400    0.01496
 20 Mo    0.00000   -0.02178   -0.56601
 21 O    -0.17085    0.12436    0.17475
 22 O     0.17085    0.12436    0.17475
 23 O     0.00000   -0.03598    0.03457
 24 O     0.00000   -0.00240    0.76484
 25 Mo   -0.00000    0.00199   -3.09025
 26 Mo    0.00000   -0.00326    2.36438
 27 O     2.47666   -0.00080   -0.42915
 28 O    -2.47666   -0.00080   -0.42915
 29 O    -0.00000    0.00914    2.37277
 30 O     0.00000   -0.00716   -3.02116
 31 Mo   -0.00000    0.20828    0.14599
 32 Mo    0.00000   -0.01415   -0.59029
 33 O     2.62728   -0.02129   -0.21590
 34 O    -2.62728   -0.02129   -0.21590
 35 O    -0.00000    0.06628    2.30467
 36 O     0.00000   -0.01792    0.03831
 37 Mo   -0.00000    0.07138   -0.04621
 38 Mo    0.00000   -0.00612   -0.00706
 39 O    -0.00297   -0.00873    0.01927
 40 O     0.00297   -0.00873    0.01927
 41 O    -0.00000    0.00661   -0.02320
 42 O     0.00000   -0.00834    0.01660
 43 Mo    0.00000   -0.02805   -0.04195
 44 Mo   -0.00000    0.02489   -0.05305
 45 O    -0.06253   -0.07684    0.06858
 46 O     0.06253   -0.07684    0.06858
 47 O     0.00000   -0.02427    0.04985
 48 O    -0.00000    0.00294    0.76367
 49 Mo    0.00000   -0.00021   -3.08216
 50 Mo   -0.00000    0.00316    2.36568
 51 O     2.46598    0.00014   -0.43057
 52 O    -2.46598    0.00014   -0.43057
 53 O     0.00000   -0.00336    2.37391
 54 O    -0.00000    0.00556   -3.02354
 55 Mo   -0.00000    0.00210    0.38584
 56 Mo   -0.00000    0.01085   -0.60242
 57 O     2.61111    0.00335   -0.24337
 58 O    -2.61111    0.00335   -0.24337
 59 O     0.00000   -0.06174    2.31843
 60 O     0.00000   -0.00129    0.03038
 61 Mo    0.00000   -0.02239    0.01026
 62 Mo    0.00000   -0.03125   -0.01216
 63 O     0.00303   -0.01552    0.00096
 64 O    -0.00303   -0.01552    0.00096
 65 O    -0.00000    0.01372   -0.05120
 66 O    -0.00000    0.00995    0.03740
 67 Mo   -0.00000    0.02174   -0.05442
 68 Mo    0.00000   -0.05397    0.06263
 69 O     0.00849    0.00376    0.02269
 70 O    -0.00849    0.00376    0.02269
 71 O     0.00000   -0.02095    0.01650
 72 N     0.00000   -0.33627   -1.08436
 73 N    -0.00000    0.32723    0.88700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.686766   24.985515    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.343717   25.871260    ( 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  21:48:14  -2.69   +inf  -629.711695    3      1      
iter:   2  21:50:46  -3.07  -2.86  -630.401996    3      1      
iter:   3  21:53:19  -3.49  -2.15  -629.677808    3      1      
iter:   4  21:55:50  -3.98  -3.25  -629.674904    3      1      
iter:   5  21:58:23  -4.39  -3.62  -629.671855    3      1      
iter:   6  22:00:54  -4.43  -3.88  -629.671676    3      1      
iter:   7  22:03:24  -5.13  -4.02  -629.671752    2      1      
iter:   8  22:05:57  -5.35  -4.04  -629.672256    2      1      
iter:   9  22:08:28  -5.42  -4.41  -629.672148    2      1      
iter:  10  22:10:57  -5.77  -4.21  -629.672467    3      1      
iter:  11  22:13:28  -5.74  -4.05  -629.673011    2      1      
iter:  12  22:15:54  -6.17  -3.98  -629.672117    2      1      
iter:  13  22:18:22  -6.26  -4.66  -629.672201    2      1      
iter:  14  22:20:49  -6.55  -4.74  -629.672056    2      1      
iter:  15  22:23:18  -7.04  -4.69  -629.672171    2      1      
iter:  16  22:25:44  -7.18  -5.00  -629.672172    2      1      
iter:  17  22:28:14  -7.46  -4.81  -629.672115    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242793, -43.788410, 0.151517) |e|*Ang

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

Kinetic:       +212.420854
Potential:     -419.555137
External:        +0.000000
XC:            -434.336736
Entropy (-ST):   -1.299430
Local:          +12.448619
--------------------------
Free energy:   -630.321830
Extrapolated:  -629.672115

Fermi level: -4.71408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63453    0.06911
  0   316     -4.58604    0.04833
  0   317     -4.50915    0.02536
  0   318     -4.46697    0.01731

  1   315     -4.81715    0.32758
  1   316     -4.80703    0.31865
  1   317     -4.76217    0.27465
  1   318     -4.72482    0.23415



Forces in eV/Ang:
  0 O    -0.00000    0.00078    0.76708
  1 Mo    0.00000   -0.00827   -3.08993
  2 Mo    0.00000   -0.00016    2.37178
  3 O     2.47789    0.00103   -0.42891
  4 O    -2.47789    0.00103   -0.42891
  5 O    -0.00000    0.00372    2.38299
  6 O     0.00000   -0.00072   -3.05593
  7 Mo    0.00000   -0.19261    0.14633
  8 Mo    0.00000    0.00025   -0.73538
  9 O     2.62855    0.02533   -0.21445
 10 O    -2.62855    0.02533   -0.21445
 11 O    -0.00000    0.00688    2.34335
 12 O    -0.00000    0.01392    0.03008
 13 Mo    0.00000   -0.06936   -0.03681
 14 Mo   -0.00000    0.02352   -0.00888
 15 O     0.00884    0.00725    0.02615
 16 O    -0.00884    0.00725    0.02615
 17 O    -0.00000    0.02361    0.37436
 18 O    -0.00000    0.00237    0.01345
 19 Mo   -0.00000    0.01393    0.01512
 20 Mo    0.00000   -0.01023   -0.59879
 21 O    -0.17489    0.12876    0.18025
 22 O     0.17489    0.12876    0.18025
 23 O     0.00000   -0.03565    0.03359
 24 O     0.00000   -0.00238    0.76467
 25 Mo   -0.00000    0.00204   -3.09022
 26 Mo    0.00000   -0.00326    2.36440
 27 O     2.47671   -0.00080   -0.42918
 28 O    -2.47671   -0.00080   -0.42918
 29 O    -0.00000    0.00911    2.37315
 30 O     0.00000   -0.00712   -3.02161
 31 Mo   -0.00000    0.20831    0.14610
 32 Mo    0.00000   -0.01422   -0.59045
 33 O     2.62770   -0.02130   -0.21563
 34 O    -2.62770   -0.02130   -0.21563
 35 O    -0.00000    0.06625    2.30517
 36 O     0.00000   -0.01881    0.03964
 37 Mo   -0.00000    0.07477   -0.04710
 38 Mo    0.00000   -0.00603   -0.00670
 39 O    -0.00302   -0.00900    0.02033
 40 O     0.00302   -0.00900    0.02033
 41 O    -0.00000    0.00616   -0.02341
 42 O     0.00000   -0.00866    0.01811
 43 Mo    0.00000   -0.02841   -0.04202
 44 Mo   -0.00000    0.02565   -0.05384
 45 O    -0.06649   -0.08170    0.07312
 46 O     0.06649   -0.08170    0.07312
 47 O     0.00000   -0.02390    0.04922
 48 O    -0.00000    0.00293    0.76353
 49 Mo    0.00000   -0.00025   -3.08211
 50 Mo   -0.00000    0.00315    2.36570
 51 O     2.46602    0.00014   -0.43060
 52 O    -2.46602    0.00014   -0.43060
 53 O     0.00000   -0.00332    2.37424
 54 O    -0.00000    0.00554   -3.02399
 55 Mo   -0.00000    0.00210    0.38605
 56 Mo   -0.00000    0.01093   -0.60234
 57 O     2.61143    0.00333   -0.24310
 58 O    -2.61143    0.00333   -0.24310
 59 O     0.00000   -0.06171    2.31888
 60 O     0.00000   -0.00084    0.03147
 61 Mo    0.00000   -0.02253    0.01122
 62 Mo    0.00000   -0.03136   -0.01176
 63 O     0.00303   -0.01555    0.00181
 64 O    -0.00303   -0.01555    0.00181
 65 O    -0.00000    0.01468   -0.05164
 66 O    -0.00000    0.01032    0.03888
 67 Mo   -0.00000    0.02262   -0.05629
 68 Mo    0.00000   -0.05454    0.06259
 69 O     0.00902    0.00353    0.02288
 70 O    -0.00902    0.00353    0.02288
 71 O     0.00000   -0.02182    0.01536
 72 N     0.00000   -0.25653   -0.89127
 73 N    -0.00000    0.20553    0.72268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.716478   24.980853    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.356749   25.877951    ( 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  22:35:59  -2.63   +inf  -629.695100    3      1      
iter:   2  22:38:31  -3.23  -3.03  -629.955432    3      1      
iter:   3  22:41:04  -3.58  -2.35  -629.678187    3      1      
iter:   4  22:43:34  -3.98  -3.68  -629.679968    3      1      
iter:   5  22:46:07  -4.26  -3.46  -629.677181    3      1      
iter:   6  22:48:39  -4.39  -3.74  -629.676206    2      1      
iter:   7  22:51:12  -4.97  -4.14  -629.676472    2      1      
iter:   8  22:53:43  -5.11  -4.21  -629.674986    2      1      
iter:   9  22:56:15  -5.21  -3.62  -629.676213    2      1      
iter:  10  22:58:46  -5.73  -4.41  -629.676141    2      1      
iter:  11  23:01:20  -6.11  -4.47  -629.676430    2      1      
iter:  12  23:03:49  -6.46  -4.23  -629.675999    2      1      
iter:  13  23:06:20  -6.57  -4.48  -629.676274    2      1      
iter:  14  23:08:52  -6.67  -4.60  -629.675884    2      1      
iter:  15  23:11:16  -6.83  -4.42  -629.676062    2      1      
iter:  16  23:13:48  -7.19  -4.79  -629.676118    2      1      
iter:  17  23:16:16  -7.37  -5.03  -629.676076    2      1      
iter:  18  23:18:42  -7.54  -4.90  -629.676176    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242838, -43.782572, 0.150370) |e|*Ang

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

Kinetic:       +212.481421
Potential:     -419.597920
External:        +0.000000
XC:            -434.357839
Entropy (-ST):   -1.299112
Local:          +12.447718
--------------------------
Free energy:   -630.325732
Extrapolated:  -629.676176

Fermi level: -4.71551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63601    0.06913
  0   316     -4.58712    0.04820
  0   317     -4.51047    0.02534
  0   318     -4.46805    0.01726

  1   315     -4.81825    0.32729
  1   316     -4.80890    0.31905
  1   317     -4.76374    0.27479
  1   318     -4.72612    0.23400



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.76749
  1 Mo    0.00000   -0.00819   -3.09025
  2 Mo    0.00000   -0.00013    2.37104
  3 O     2.47716    0.00103   -0.42910
  4 O    -2.47716    0.00103   -0.42910
  5 O    -0.00000    0.00365    2.38254
  6 O     0.00000   -0.00071   -3.05561
  7 Mo    0.00000   -0.19266    0.14592
  8 Mo   -0.00000    0.00029   -0.73604
  9 O     2.62798    0.02541   -0.21479
 10 O    -2.62798    0.02541   -0.21479
 11 O    -0.00000    0.00685    2.34296
 12 O    -0.00000    0.01425    0.02893
 13 Mo    0.00000   -0.06977   -0.04075
 14 Mo   -0.00000    0.02373   -0.01013
 15 O     0.00908    0.00730    0.02544
 16 O    -0.00908    0.00730    0.02544
 17 O    -0.00000    0.01097    0.37515
 18 O    -0.00000    0.00229    0.01289
 19 Mo   -0.00000    0.01341    0.01425
 20 Mo   -0.00000    0.04051   -0.57990
 21 O    -0.17089    0.12872    0.18242
 22 O     0.17089    0.12872    0.18242
 23 O     0.00000   -0.03431    0.03473
 24 O     0.00000   -0.00237    0.76501
 25 Mo   -0.00000    0.00205   -3.09055
 26 Mo    0.00000   -0.00330    2.36367
 27 O     2.47601   -0.00080   -0.42936
 28 O    -2.47601   -0.00080   -0.42936
 29 O    -0.00000    0.00918    2.37297
 30 O     0.00000   -0.00710   -3.02132
 31 Mo   -0.00000    0.20831    0.14566
 32 Mo    0.00000   -0.01422   -0.59163
 33 O     2.62724   -0.02128   -0.21585
 34 O    -2.62724   -0.02128   -0.21585
 35 O    -0.00000    0.06631    2.30486
 36 O     0.00000   -0.01932    0.03960
 37 Mo   -0.00000    0.07309   -0.04581
 38 Mo    0.00000   -0.00612   -0.00799
 39 O    -0.00314   -0.00904    0.01916
 40 O     0.00314   -0.00904    0.01916
 41 O    -0.00000    0.00847   -0.02727
 42 O     0.00000   -0.00844    0.01726
 43 Mo    0.00000   -0.02899   -0.04085
 44 Mo   -0.00000    0.02207   -0.04858
 45 O    -0.06170   -0.07901    0.06784
 46 O     0.06170   -0.07901    0.06784
 47 O     0.00000   -0.02627    0.05166
 48 O    -0.00000    0.00293    0.76401
 49 Mo    0.00000   -0.00040   -3.08244
 50 Mo   -0.00000    0.00316    2.36498
 51 O     2.46531    0.00014   -0.43079
 52 O    -2.46531    0.00014   -0.43079
 53 O     0.00000   -0.00326    2.37369
 54 O    -0.00000    0.00557   -3.02367
 55 Mo   -0.00000    0.00210    0.38563
 56 Mo   -0.00000    0.01076   -0.60239
 57 O     2.61097    0.00326   -0.24342
 58 O    -2.61097    0.00326   -0.24342
 59 O     0.00000   -0.06174    2.31845
 60 O     0.00000   -0.00172    0.03001
 61 Mo    0.00000   -0.02228    0.00968
 62 Mo    0.00000   -0.03143   -0.01289
 63 O     0.00310   -0.01552    0.00108
 64 O    -0.00310   -0.01552    0.00108
 65 O    -0.00000    0.01644   -0.05149
 66 O    -0.00000    0.01042    0.03776
 67 Mo   -0.00000    0.02345   -0.05645
 68 Mo    0.00000   -0.05680    0.06692
 69 O     0.00918    0.00340    0.02328
 70 O    -0.00918    0.00340    0.02328
 71 O     0.00000   -0.02115    0.01626
 72 N     0.00000   -0.33673   -0.96125
 73 N    -0.00000    0.30803    0.77597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.747838   24.981220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.377527   25.887187    ( 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  23:24:20  -2.52   +inf  -629.677952    3      1      
iter:   2  23:26:54  -3.35  -3.24  -629.791788    3      1      
iter:   3  23:29:28  -3.82  -2.61  -629.678131    3      1      
iter:   4  23:32:04  -3.98  -3.74  -629.676248    3      1      
iter:   5  23:34:41  -4.18  -3.58  -629.677367    3      1      
iter:   6  23:37:16  -4.74  -3.51  -629.676616    3      1      
iter:   7  23:39:51  -5.15  -4.12  -629.675942    2      1      
iter:   8  23:42:26  -5.11  -4.06  -629.677274    3      1      
iter:   9  23:45:01  -5.57  -3.94  -629.675688    2      1      
iter:  10  23:47:36  -5.67  -3.93  -629.676706    3      1      
iter:  11  23:50:11  -5.88  -4.26  -629.676426    3      1      
iter:  12  23:52:46  -6.26  -4.24  -629.676745    3      1      
iter:  13  23:55:21  -6.36  -4.19  -629.676252    2      1      
iter:  14  23:57:56  -6.63  -4.62  -629.676428    2      1      
iter:  15  00:00:30  -6.72  -4.80  -629.676177    2      1      
iter:  16  00:03:02  -7.21  -4.62  -629.676343    2      1      
iter:  17  00:05:30  -7.63  -5.20  -629.676362    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242817, -43.775855, 0.148423) |e|*Ang

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

Kinetic:       +212.282335
Potential:     -419.442793
External:        +0.000000
XC:            -434.315808
Entropy (-ST):   -1.299037
Local:          +12.449423
--------------------------
Free energy:   -630.325880
Extrapolated:  -629.676362

Fermi level: -4.71722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63773    0.06914
  0   316     -4.58885    0.04821
  0   317     -4.51219    0.02534
  0   318     -4.46982    0.01727

  1   315     -4.82000    0.32733
  1   316     -4.81071    0.31914
  1   317     -4.76539    0.27474
  1   318     -4.72792    0.23410



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.76779
  1 Mo    0.00000   -0.00811   -3.09002
  2 Mo    0.00000   -0.00010    2.37146
  3 O     2.47725    0.00104   -0.42919
  4 O    -2.47725    0.00104   -0.42919
  5 O    -0.00000    0.00360    2.38238
  6 O     0.00000   -0.00071   -3.05590
  7 Mo    0.00000   -0.19269    0.14566
  8 Mo   -0.00000    0.00032   -0.73663
  9 O     2.62800    0.02547   -0.21514
 10 O    -2.62800    0.02547   -0.21514
 11 O    -0.00000    0.00682    2.34257
 12 O    -0.00000    0.01454    0.02869
 13 Mo    0.00000   -0.07149   -0.04294
 14 Mo   -0.00000    0.02405   -0.00928
 15 O     0.00923    0.00740    0.02586
 16 O    -0.00923    0.00740    0.02586
 17 O     0.00000   -0.00065    0.38344
 18 O    -0.00000    0.00241    0.01302
 19 Mo   -0.00000    0.01362    0.01266
 20 Mo   -0.00000    0.08405   -0.58040
 21 O    -0.16952    0.12979    0.18426
 22 O     0.16952    0.12979    0.18426
 23 O     0.00000   -0.03419    0.03250
 24 O     0.00000   -0.00237    0.76528
 25 Mo   -0.00000    0.00206   -3.09032
 26 Mo    0.00000   -0.00332    2.36410
 27 O     2.47613   -0.00082   -0.42943
 28 O    -2.47613   -0.00082   -0.42943
 29 O    -0.00000    0.00923    2.37295
 30 O     0.00000   -0.00710   -3.02154
 31 Mo   -0.00000    0.20831    0.14536
 32 Mo    0.00000   -0.01426   -0.59273
 33 O     2.62736   -0.02124   -0.21606
 34 O    -2.62736   -0.02124   -0.21606
 35 O    -0.00000    0.06632    2.30457
 36 O     0.00000   -0.02001    0.04022
 37 Mo   -0.00000    0.07296   -0.04333
 38 Mo    0.00000   -0.00626   -0.00711
 39 O    -0.00329   -0.00915    0.01923
 40 O     0.00329   -0.00915    0.01923
 41 O    -0.00000    0.01009   -0.02742
 42 O     0.00000   -0.00835    0.01721
 43 Mo    0.00000   -0.03023   -0.04319
 44 Mo   -0.00000    0.02060   -0.05341
 45 O    -0.05713   -0.07777    0.05930
 46 O     0.05713   -0.07777    0.05930
 47 O     0.00000   -0.02617    0.05052
 48 O    -0.00000    0.00294    0.76438
 49 Mo    0.00000   -0.00054   -3.08221
 50 Mo   -0.00000    0.00316    2.36541
 51 O     2.46542    0.00015   -0.43088
 52 O    -2.46542    0.00015   -0.43088
 53 O     0.00000   -0.00320    2.37335
 54 O    -0.00000    0.00561   -3.02388
 55 Mo   -0.00000    0.00211    0.38532
 56 Mo   -0.00000    0.01066   -0.60242
 57 O     2.61104    0.00318   -0.24370
 58 O    -2.61104    0.00318   -0.24370
 59 O     0.00000   -0.06174    2.31804
 60 O     0.00000   -0.00240    0.02933
 61 Mo    0.00000   -0.02206    0.01007
 62 Mo    0.00000   -0.03153   -0.01202
 63 O     0.00310   -0.01550    0.00131
 64 O    -0.00310   -0.01550    0.00131
 65 O    -0.00000    0.01854   -0.04985
 66 O    -0.00000    0.01046    0.03748
 67 Mo   -0.00000    0.02436   -0.05778
 68 Mo    0.00000   -0.05757    0.06664
 69 O     0.00937    0.00355    0.02237
 70 O    -0.00937    0.00355    0.02237
 71 O     0.00000   -0.02195    0.01427
 72 N     0.00000   -0.32424   -0.79104
 73 N    -0.00000    0.21712    0.67159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.777081   24.980670    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.403299   25.894333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:21:46  -2.51   +inf  -629.700402    4      1      
iter:   2  00:24:21  -3.22  -3.00  -629.919444    3      1      
iter:   3  00:26:57  -3.67  -2.37  -629.693642    3      1      
iter:   4  00:29:31  -4.11  -3.05  -629.680734    3      1      
iter:   5  00:31:54  -4.24  -3.60  -629.676223    3      1      
iter:   6  00:34:18  -4.29  -3.54  -629.675974    3      1      
iter:   7  00:36:42  -4.95  -3.85  -629.675400    2      1      
iter:   8  00:39:06  -4.92  -3.69  -629.676111    2      1      
iter:   9  00:41:29  -5.19  -4.17  -629.676163    3      1      
iter:  10  00:43:52  -5.39  -4.16  -629.676561    3      1      
iter:  11  00:46:15  -5.64  -3.96  -629.675858    3      1      
iter:  12  00:48:37  -5.92  -4.27  -629.676926    2      1      
iter:  13  00:51:00  -6.17  -3.97  -629.675901    2      1      
iter:  14  00:53:24  -6.44  -4.60  -629.675893    2      1      
iter:  15  00:55:48  -6.62  -4.66  -629.675994    2      1      
iter:  16  00:58:13  -6.68  -4.83  -629.675796    2      1      
iter:  17  01:00:37  -7.37  -4.57  -629.675904    2      1      
iter:  18  01:03:00  -7.52  -4.92  -629.676015    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242811, -43.768881, 0.144811) |e|*Ang

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

Kinetic:       +211.546188
Potential:     -418.853213
External:        +0.000000
XC:            -434.167817
Entropy (-ST):   -1.298945
Local:          +12.448300
--------------------------
Free energy:   -630.325487
Extrapolated:  -629.676015

Fermi level: -4.72114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64195    0.06928
  0   316     -4.59255    0.04812
  0   317     -4.51605    0.02533
  0   318     -4.47429    0.01735

  1   315     -4.82409    0.32747
  1   316     -4.81485    0.31934
  1   317     -4.76925    0.27467
  1   318     -4.73169    0.23393



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76792
  1 Mo    0.00000   -0.00808   -3.09187
  2 Mo    0.00000   -0.00008    2.36970
  3 O     2.47643    0.00104   -0.42967
  4 O    -2.47643    0.00104   -0.42967
  5 O    -0.00000    0.00357    2.38200
  6 O     0.00000   -0.00069   -3.05714
  7 Mo    0.00000   -0.19269    0.14555
  8 Mo   -0.00000    0.00033   -0.73664
  9 O     2.62850    0.02548   -0.21505
 10 O    -2.62850    0.02548   -0.21505
 11 O    -0.00000    0.00679    2.34330
 12 O    -0.00000    0.01467    0.02894
 13 Mo    0.00000   -0.07344   -0.04452
 14 Mo   -0.00000    0.02432   -0.00859
 15 O     0.00950    0.00742    0.02639
 16 O    -0.00950    0.00742    0.02639
 17 O     0.00000   -0.01003    0.38996
 18 O    -0.00000    0.00257    0.01359
 19 Mo   -0.00000    0.01408    0.01562
 20 Mo   -0.00000    0.12309   -0.57064
 21 O    -0.16941    0.12989    0.18710
 22 O     0.16941    0.12989    0.18710
 23 O     0.00000   -0.03511    0.02977
 24 O     0.00000   -0.00235    0.76537
 25 Mo   -0.00000    0.00211   -3.09216
 26 Mo    0.00000   -0.00333    2.36232
 27 O     2.47532   -0.00081   -0.42990
 28 O    -2.47532   -0.00081   -0.42990
 29 O    -0.00000    0.00930    2.37269
 30 O     0.00000   -0.00706   -3.02281
 31 Mo   -0.00000    0.20826    0.14523
 32 Mo    0.00000   -0.01431   -0.59329
 33 O     2.62791   -0.02116   -0.21588
 34 O    -2.62791   -0.02116   -0.21588
 35 O    -0.00000    0.06631    2.30548
 36 O     0.00000   -0.02065    0.04111
 37 Mo   -0.00000    0.07324   -0.04085
 38 Mo    0.00000   -0.00621   -0.00626
 39 O    -0.00323   -0.00918    0.01945
 40 O     0.00323   -0.00918    0.01945
 41 O    -0.00000    0.01170   -0.02650
 42 O     0.00000   -0.00804    0.01703
 43 Mo    0.00000   -0.03118   -0.04204
 44 Mo   -0.00000    0.01807   -0.05434
 45 O    -0.05154   -0.07571    0.04924
 46 O     0.05154   -0.07571    0.04924
 47 O     0.00000   -0.02503    0.04945
 48 O    -0.00000    0.00294    0.76456
 49 Mo    0.00000   -0.00066   -3.08404
 50 Mo   -0.00000    0.00314    2.36362
 51 O     2.46459    0.00014   -0.43135
 52 O    -2.46459    0.00014   -0.43135
 53 O     0.00000   -0.00319    2.37283
 54 O    -0.00000    0.00560   -3.02511
 55 Mo   -0.00000    0.00212    0.38518
 56 Mo   -0.00000    0.01064   -0.60214
 57 O     2.61152    0.00310   -0.24356
 58 O    -2.61152    0.00310   -0.24356
 59 O     0.00000   -0.06171    2.31887
 60 O     0.00000   -0.00272    0.02919
 61 Mo    0.00000   -0.02204    0.01055
 62 Mo    0.00000   -0.03179   -0.01152
 63 O     0.00309   -0.01548    0.00176
 64 O    -0.00309   -0.01548    0.00176
 65 O    -0.00000    0.01994   -0.04826
 66 O    -0.00000    0.01037    0.03740
 67 Mo   -0.00000    0.02482   -0.05468
 68 Mo    0.00000   -0.05843    0.06942
 69 O     0.00904    0.00410    0.02220
 70 O    -0.00904    0.00410    0.02220
 71 O     0.00000   -0.02301    0.01290
 72 N    -0.00000    0.01986   -0.40800
 73 N     0.00000   -0.13271    0.12230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.812893   24.983093    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.433757   25.903724    ( 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  01:08:16  -2.35   +inf  -629.689079    4      1      
iter:   2  01:10:41  -3.19  -2.92  -629.715949    4      1      
iter:   3  01:13:05  -3.72  -2.76  -629.681590    3      1      
iter:   4  01:15:31  -4.14  -3.25  -629.677641    3      1      
iter:   5  01:17:58  -4.06  -3.05  -629.671375    3      1      
iter:   6  01:20:24  -4.31  -3.66  -629.671711    3      1      
iter:   7  01:22:49  -5.02  -3.95  -629.670968    2      1      
iter:   8  01:25:13  -5.03  -3.79  -629.671575    3      1      
iter:   9  01:27:38  -5.10  -4.06  -629.671954    2      1      
iter:  10  01:30:03  -5.76  -4.00  -629.671096    3      1      
iter:  11  01:32:28  -5.77  -4.10  -629.671617    2      1      
iter:  12  01:34:52  -5.98  -4.35  -629.671295    2      1      
iter:  13  01:37:15  -6.10  -4.40  -629.671409    2      1      
iter:  14  01:39:38  -6.27  -4.49  -629.671147    2      1      
iter:  15  01:42:02  -6.56  -4.39  -629.671378    2      1      
iter:  16  01:44:26  -6.81  -4.64  -629.671345    2      1      
iter:  17  01:46:49  -7.08  -4.95  -629.671421    2      1      
iter:  18  01:49:12  -7.52  -5.19  -629.671374    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242837, -43.761440, 0.141470) |e|*Ang

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

Kinetic:       +211.063175
Potential:     -418.463622
External:        +0.000000
XC:            -434.071223
Entropy (-ST):   -1.299009
Local:          +12.449800
--------------------------
Free energy:   -630.320879
Extrapolated:  -629.671374

Fermi level: -4.72388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64434    0.06912
  0   316     -4.59569    0.04827
  0   317     -4.51885    0.02534
  0   318     -4.47657    0.01728

  1   315     -4.82678    0.32743
  1   316     -4.81747    0.31924
  1   317     -4.77197    0.27465
  1   318     -4.73477    0.23431



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76760
  1 Mo    0.00000   -0.00802   -3.09067
  2 Mo    0.00000   -0.00005    2.37147
  3 O     2.47744    0.00103   -0.42908
  4 O    -2.47744    0.00103   -0.42908
  5 O    -0.00000    0.00352    2.38314
  6 O     0.00000   -0.00067   -3.05566
  7 Mo    0.00000   -0.19275    0.14623
  8 Mo   -0.00000    0.00034   -0.73616
  9 O     2.62810    0.02557   -0.21481
 10 O    -2.62810    0.02557   -0.21481
 11 O    -0.00000    0.00676    2.34272
 12 O    -0.00000    0.01489    0.02907
 13 Mo    0.00000   -0.07574   -0.04852
 14 Mo   -0.00000    0.02458   -0.00915
 15 O     0.00930    0.00752    0.02619
 16 O    -0.00930    0.00752    0.02619
 17 O     0.00000   -0.02223    0.39823
 18 O    -0.00000    0.00264    0.01228
 19 Mo   -0.00000    0.01422    0.01548
 20 Mo   -0.00000    0.16922   -0.57624
 21 O    -0.16928    0.13213    0.19081
 22 O     0.16928    0.13213    0.19081
 23 O     0.00000   -0.03462    0.02826
 24 O     0.00000   -0.00233    0.76498
 25 Mo   -0.00000    0.00215   -3.09096
 26 Mo    0.00000   -0.00334    2.36408
 27 O     2.47636   -0.00081   -0.42929
 28 O    -2.47636   -0.00081   -0.42929
 29 O    -0.00000    0.00934    2.37388
 30 O     0.00000   -0.00713   -3.02130
 31 Mo   -0.00000    0.20828    0.14586
 32 Mo    0.00000   -0.01441   -0.59342
 33 O     2.62760   -0.02114   -0.21554
 34 O    -2.62760   -0.02114   -0.21554
 35 O    -0.00000    0.06629    2.30503
 36 O     0.00000   -0.02167    0.04181
 37 Mo   -0.00000    0.07406   -0.04057
 38 Mo    0.00000   -0.00629   -0.00668
 39 O    -0.00378   -0.00929    0.01889
 40 O     0.00378   -0.00929    0.01889
 41 O    -0.00000    0.01339   -0.02842
 42 O     0.00000   -0.00781    0.01663
 43 Mo    0.00000   -0.03223   -0.04231
 44 Mo   -0.00000    0.01521   -0.05357
 45 O    -0.04842   -0.07581    0.04315
 46 O     0.04842   -0.07581    0.04315
 47 O     0.00000   -0.02513    0.04948
 48 O    -0.00000    0.00293    0.76428
 49 Mo    0.00000   -0.00081   -3.08287
 50 Mo   -0.00000    0.00312    2.36537
 51 O     2.46562    0.00015   -0.43075
 52 O    -2.46562    0.00015   -0.43075
 53 O     0.00000   -0.00312    2.37370
 54 O    -0.00000    0.00571   -3.02362
 55 Mo   -0.00000    0.00213    0.38587
 56 Mo   -0.00000    0.01061   -0.60113
 57 O     2.61117    0.00302   -0.24328
 58 O    -2.61117    0.00302   -0.24328
 59 O     0.00000   -0.06169    2.31835
 60 O     0.00000   -0.00304    0.02862
 61 Mo    0.00000   -0.02207    0.00980
 62 Mo    0.00000   -0.03185   -0.01198
 63 O     0.00262   -0.01543    0.00116
 64 O    -0.00262   -0.01543    0.00116
 65 O    -0.00000    0.02205   -0.04828
 66 O    -0.00000    0.01039    0.03678
 67 Mo   -0.00000    0.02574   -0.05504
 68 Mo    0.00000   -0.05969    0.07231
 69 O     0.00951    0.00414    0.02166
 70 O    -0.00951    0.00414    0.02166
 71 O     0.00000   -0.02397    0.01169
 72 N    -0.00000    0.15676   -0.02994
 73 N     0.00000   -0.30843   -0.16626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.849186   24.984852    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.467273   25.910416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:04:02  -2.32   +inf  -629.681641    3      1      
iter:   2  02:06:27  -3.14  -3.06  -629.870239    3      1      
iter:   3  02:08:50  -3.65  -2.40  -629.671342    3      1      
iter:   4  02:11:13  -4.08  -3.26  -629.668114    3      1      
iter:   5  02:13:37  -4.02  -3.48  -629.662978    3      1      
iter:   6  02:16:01  -4.40  -3.64  -629.663452    3      1      
iter:   7  02:18:26  -4.92  -3.93  -629.662579    2      1      
iter:   8  02:20:50  -4.86  -3.80  -629.663833    2      1      
iter:   9  02:23:14  -5.21  -4.01  -629.663321    3      1      
iter:  10  02:25:39  -5.66  -4.27  -629.663673    2      1      
iter:  11  02:28:03  -5.91  -4.09  -629.663123    3      1      
iter:  12  02:30:27  -6.23  -4.27  -629.662956    3      1      
iter:  13  02:32:49  -6.53  -4.38  -629.663650    2      1      
iter:  14  02:35:12  -6.64  -4.22  -629.663070    2      1      
iter:  15  02:37:35  -6.49  -4.60  -629.663239    2      1      
iter:  16  02:39:58  -6.76  -4.74  -629.663082    2      1      
iter:  17  02:42:21  -7.34  -4.70  -629.663170    2      1      
iter:  18  02:44:43  -7.45  -4.95  -629.663150    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242868, -43.756406, 0.139916) |e|*Ang

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

Kinetic:       +210.625981
Potential:     -418.104265
External:        +0.000000
XC:            -433.982935
Entropy (-ST):   -1.298901
Local:          +12.447520
--------------------------
Free energy:   -630.312600
Extrapolated:  -629.663150

Fermi level: -4.72562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64626    0.06920
  0   316     -4.59738    0.04825
  0   317     -4.52059    0.02534
  0   318     -4.47867    0.01734

  1   315     -4.82867    0.32756
  1   316     -4.81933    0.31934
  1   317     -4.77366    0.27460
  1   318     -4.73649    0.23429



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.76743
  1 Mo    0.00000   -0.00796   -3.09173
  2 Mo    0.00000   -0.00002    2.37020
  3 O     2.47719    0.00103   -0.42947
  4 O    -2.47719    0.00103   -0.42947
  5 O    -0.00000    0.00346    2.38300
  6 O     0.00000   -0.00068   -3.05632
  7 Mo    0.00000   -0.19279    0.14632
  8 Mo   -0.00000    0.00033   -0.73641
  9 O     2.62840    0.02560   -0.21483
 10 O    -2.62840    0.02560   -0.21483
 11 O    -0.00000    0.00673    2.34310
 12 O    -0.00000    0.01508    0.02979
 13 Mo    0.00000   -0.07838   -0.05113
 14 Mo   -0.00000    0.02493   -0.00836
 15 O     0.00959    0.00762    0.02688
 16 O    -0.00959    0.00762    0.02688
 17 O     0.00000   -0.03422    0.40825
 18 O    -0.00000    0.00270    0.01290
 19 Mo   -0.00000    0.01473    0.01877
 20 Mo   -0.00000    0.21345   -0.58361
 21 O    -0.16952    0.13376    0.19680
 22 O     0.16952    0.13376    0.19680
 23 O     0.00000   -0.03480    0.02856
 24 O     0.00000   -0.00233    0.76476
 25 Mo   -0.00000    0.00217   -3.09202
 26 Mo    0.00000   -0.00335    2.36283
 27 O     2.47612   -0.00081   -0.42967
 28 O    -2.47612   -0.00081   -0.42967
 29 O    -0.00000    0.00939    2.37380
 30 O     0.00000   -0.00708   -3.02193
 31 Mo   -0.00000    0.20826    0.14594
 32 Mo    0.00000   -0.01448   -0.59421
 33 O     2.62799   -0.02109   -0.21543
 34 O    -2.62799   -0.02109   -0.21543
 35 O    -0.00000    0.06630    2.30559
 36 O     0.00000   -0.02265    0.04324
 37 Mo   -0.00000    0.07529   -0.03885
 38 Mo    0.00000   -0.00641   -0.00600
 39 O    -0.00375   -0.00935    0.01919
 40 O     0.00375   -0.00935    0.01919
 41 O    -0.00000    0.01490   -0.02903
 42 O     0.00000   -0.00794    0.01697
 43 Mo    0.00000   -0.03372   -0.04021
 44 Mo   -0.00000    0.01359   -0.05313
 45 O    -0.04356   -0.07568    0.03588
 46 O     0.04356   -0.07568    0.03588
 47 O     0.00000   -0.02518    0.05122
 48 O    -0.00000    0.00293    0.76417
 49 Mo    0.00000   -0.00095   -3.08393
 50 Mo   -0.00000    0.00311    2.36413
 51 O     2.46537    0.00015   -0.43113
 52 O    -2.46537    0.00015   -0.43113
 53 O     0.00000   -0.00307    2.37337
 54 O    -0.00000    0.00571   -3.02421
 55 Mo   -0.00000    0.00215    0.38595
 56 Mo   -0.00000    0.01061   -0.60095
 57 O     2.61148    0.00296   -0.24321
 58 O    -2.61148    0.00296   -0.24321
 59 O     0.00000   -0.06168    2.31875
 60 O     0.00000   -0.00332    0.02867
 61 Mo    0.00000   -0.02234    0.01041
 62 Mo    0.00000   -0.03199   -0.01154
 63 O     0.00272   -0.01545    0.00157
 64 O    -0.00272   -0.01545    0.00157
 65 O    -0.00000    0.02390   -0.04742
 66 O    -0.00000    0.01073    0.03711
 67 Mo   -0.00000    0.02675   -0.05235
 68 Mo    0.00000   -0.06057    0.07645
 69 O     0.00934    0.00449    0.02251
 70 O    -0.00934    0.00449    0.02251
 71 O     0.00000   -0.02449    0.01264
 72 N    -0.00000    0.25918    0.28451
 73 N     0.00000   -0.48779   -0.51788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.880840   24.989509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.498624   25.916511    ( 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  02:52:00  -2.40   +inf  -629.677415    3      1      
iter:   2  02:54:23  -3.15  -2.99  -629.917091    3      1      
iter:   3  02:56:46  -3.61  -2.36  -629.668521    3      1      
iter:   4  02:59:11  -4.04  -3.09  -629.658235    3      1      
iter:   5  03:01:35  -4.13  -3.67  -629.655224    3      1      
iter:   6  03:03:59  -4.35  -3.80  -629.655387    3      1      
iter:   7  03:06:22  -5.11  -4.06  -629.654679    2      1      
iter:   8  03:08:45  -5.06  -3.89  -629.658146    3      1      
iter:   9  03:11:08  -5.24  -3.56  -629.654903    3      1      
iter:  10  03:13:33  -5.60  -4.03  -629.655323    3      1      
iter:  11  03:15:57  -5.95  -4.13  -629.655233    3      1      
iter:  12  03:18:21  -6.22  -4.46  -629.655196    2      1      
iter:  13  03:20:45  -6.32  -4.55  -629.654957    2      1      
iter:  14  03:23:09  -6.34  -4.45  -629.655834    2      1      
iter:  15  03:25:33  -6.39  -4.10  -629.654863    2      1      
iter:  16  03:27:55  -7.03  -4.41  -629.654990    2      1      
iter:  17  03:30:13  -6.93  -4.65  -629.655182    2      1      
iter:  18  03:32:29  -7.47  -4.86  -629.655122    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242845, -43.752257, 0.139818) |e|*Ang

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

Kinetic:       +210.466682
Potential:     -417.973943
External:        +0.000000
XC:            -433.946022
Entropy (-ST):   -1.298704
Local:          +12.447513
--------------------------
Free energy:   -630.304473
Extrapolated:  -629.655122

Fermi level: -4.72553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64616    0.06920
  0   316     -4.59719    0.04822
  0   317     -4.52052    0.02534
  0   318     -4.47834    0.01730

  1   315     -4.82842    0.32742
  1   316     -4.81936    0.31945
  1   317     -4.77370    0.27473
  1   318     -4.73637    0.23425



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76792
  1 Mo    0.00000   -0.00792   -3.09083
  2 Mo    0.00000   -0.00000    2.37130
  3 O     2.47718    0.00104   -0.42911
  4 O    -2.47718    0.00104   -0.42911
  5 O    -0.00000    0.00342    2.38306
  6 O     0.00000   -0.00068   -3.05627
  7 Mo    0.00000   -0.19284    0.14621
  8 Mo   -0.00000    0.00035   -0.73688
  9 O     2.62823    0.02568   -0.21497
 10 O    -2.62823    0.02568   -0.21497
 11 O    -0.00000    0.00671    2.34300
 12 O    -0.00000    0.01530    0.03015
 13 Mo    0.00000   -0.08073   -0.05410
 14 Mo   -0.00000    0.02513   -0.00866
 15 O     0.00969    0.00778    0.02733
 16 O    -0.00969    0.00778    0.02733
 17 O     0.00000   -0.04354    0.41831
 18 O    -0.00000    0.00260    0.01212
 19 Mo   -0.00000    0.01456    0.01746
 20 Mo   -0.00000    0.24561   -0.60684
 21 O    -0.17016    0.13681    0.19945
 22 O     0.17016    0.13681    0.19945
 23 O     0.00000   -0.03390    0.02733
 24 O     0.00000   -0.00230    0.76520
 25 Mo   -0.00000    0.00219   -3.09112
 26 Mo    0.00000   -0.00337    2.36392
 27 O     2.47612   -0.00081   -0.42930
 28 O    -2.47612   -0.00081   -0.42930
 29 O    -0.00000    0.00943    2.37388
 30 O     0.00000   -0.00708   -3.02189
 31 Mo   -0.00000    0.20826    0.14582
 32 Mo    0.00000   -0.01457   -0.59504
 33 O     2.62787   -0.02110   -0.21548
 34 O    -2.62787   -0.02110   -0.21548
 35 O    -0.00000    0.06631    2.30552
 36 O     0.00000   -0.02369    0.04412
 37 Mo   -0.00000    0.07714   -0.03937
 38 Mo    0.00000   -0.00645   -0.00675
 39 O    -0.00392   -0.00949    0.01928
 40 O     0.00392   -0.00949    0.01928
 41 O    -0.00000    0.01574   -0.03107
 42 O     0.00000   -0.00793    0.01753
 43 Mo    0.00000   -0.03434   -0.04082
 44 Mo   -0.00000    0.01186   -0.05312
 45 O    -0.04305   -0.07780    0.03264
 46 O     0.04305   -0.07780    0.03264
 47 O     0.00000   -0.02602    0.05113
 48 O    -0.00000    0.00292    0.76470
 49 Mo    0.00000   -0.00104   -3.08304
 50 Mo   -0.00000    0.00310    2.36524
 51 O     2.46536    0.00015   -0.43076
 52 O    -2.46536    0.00015   -0.43076
 53 O     0.00000   -0.00302    2.37321
 54 O    -0.00000    0.00575   -3.02416
 55 Mo   -0.00000    0.00217    0.38587
 56 Mo   -0.00000    0.01061   -0.60095
 57 O     2.61130    0.00290   -0.24330
 58 O    -2.61130    0.00290   -0.24330
 59 O     0.00000   -0.06168    2.31849
 60 O     0.00000   -0.00336    0.02852
 61 Mo    0.00000   -0.02266    0.01026
 62 Mo    0.00000   -0.03206   -0.01201
 63 O     0.00273   -0.01548    0.00173
 64 O    -0.00273   -0.01548    0.00173
 65 O    -0.00000    0.02591   -0.04715
 66 O    -0.00000    0.01102    0.03739
 67 Mo   -0.00000    0.02769   -0.05435
 68 Mo    0.00000   -0.06164    0.07725
 69 O     0.01021    0.00448    0.02163
 70 O    -0.01021    0.00448    0.02163
 71 O     0.00000   -0.02500    0.01118
 72 N    -0.00000    0.29327    0.47205
 73 N     0.00000   -0.60207   -0.58476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.910913   24.996175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.528332   25.923413    ( 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  03:37:44  -2.45   +inf  -629.648521    3      1      
iter:   2  03:40:08  -3.40  -3.52  -629.650247    3      1      
iter:   3  03:42:32  -4.00  -3.45  -629.648472    3      1      
iter:   4  03:44:55  -3.92  -3.46  -629.648816    3      1      
iter:   5  03:47:18  -4.44  -3.66  -629.648794    3      1      
iter:   6  03:49:41  -4.79  -3.14  -629.647025    3      1      
iter:   7  03:52:05  -5.24  -4.09  -629.646587    2      1      
iter:   8  03:54:28  -5.11  -4.28  -629.646708    2      1      
iter:   9  03:56:52  -5.71  -4.10  -629.646700    3      1      
iter:  10  03:59:15  -5.72  -3.98  -629.646663    3      1      
iter:  11  04:01:39  -6.15  -4.47  -629.646017    2      1      
iter:  12  04:04:02  -6.27  -4.10  -629.647076    2      1      
iter:  13  04:06:25  -6.54  -4.20  -629.646474    2      1      
iter:  14  04:08:48  -6.65  -4.63  -629.646400    2      1      
iter:  15  04:11:12  -7.01  -4.68  -629.646546    2      1      
iter:  16  04:13:34  -7.27  -5.19  -629.646546    2      1      
iter:  17  04:15:54  -7.93  -5.26  -629.646540    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242849, -43.750419, 0.141228) |e|*Ang

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

Kinetic:       +210.450612
Potential:     -417.957440
External:        +0.000000
XC:            -433.939128
Entropy (-ST):   -1.298551
Local:          +12.448691
--------------------------
Free energy:   -630.295816
Extrapolated:  -629.646540

Fermi level: -4.72423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64485    0.06919
  0   316     -4.59594    0.04824
  0   317     -4.51925    0.02535
  0   318     -4.47700    0.01729

  1   315     -4.82712    0.32743
  1   316     -4.81806    0.31945
  1   317     -4.77248    0.27482
  1   318     -4.73505    0.23423



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.76756
  1 Mo    0.00000   -0.00787   -3.09092
  2 Mo    0.00000    0.00001    2.37087
  3 O     2.47729    0.00103   -0.42910
  4 O    -2.47729    0.00103   -0.42910
  5 O    -0.00000    0.00339    2.38374
  6 O     0.00000   -0.00067   -3.05571
  7 Mo    0.00000   -0.19287    0.14639
  8 Mo   -0.00000    0.00034   -0.73705
  9 O     2.62821    0.02572   -0.21472
 10 O    -2.62821    0.02572   -0.21472
 11 O    -0.00000    0.00670    2.34272
 12 O    -0.00000    0.01538    0.03056
 13 Mo    0.00000   -0.08321   -0.05727
 14 Mo   -0.00000    0.02531   -0.00910
 15 O     0.00972    0.00799    0.02730
 16 O    -0.00972    0.00799    0.02730
 17 O     0.00000   -0.05229    0.42929
 18 O    -0.00000    0.00259    0.01122
 19 Mo   -0.00000    0.01434    0.01810
 20 Mo   -0.00000    0.27313   -0.63567
 21 O    -0.17130    0.13990    0.20437
 22 O     0.17130    0.13990    0.20437
 23 O     0.00000   -0.03330    0.02876
 24 O     0.00000   -0.00229    0.76480
 25 Mo   -0.00000    0.00220   -3.09120
 26 Mo    0.00000   -0.00337    2.36353
 27 O     2.47625   -0.00080   -0.42927
 28 O    -2.47625   -0.00080   -0.42927
 29 O    -0.00000    0.00945    2.37449
 30 O     0.00000   -0.00706   -3.02134
 31 Mo   -0.00000    0.20827    0.14596
 32 Mo    0.00000   -0.01466   -0.59557
 33 O     2.62791   -0.02108   -0.21514
 34 O    -2.62791   -0.02108   -0.21514
 35 O    -0.00000    0.06630    2.30517
 36 O     0.00000   -0.02467    0.04484
 37 Mo   -0.00000    0.07936   -0.04025
 38 Mo    0.00000   -0.00649   -0.00743
 39 O    -0.00411   -0.00970    0.01906
 40 O     0.00411   -0.00970    0.01906
 41 O    -0.00000    0.01624   -0.03315
 42 O     0.00000   -0.00822    0.01799
 43 Mo    0.00000   -0.03517   -0.03998
 44 Mo   -0.00000    0.01158   -0.05208
 45 O    -0.04296   -0.08055    0.03167
 46 O     0.04296   -0.08055    0.03167
 47 O     0.00000   -0.02682    0.05366
 48 O    -0.00000    0.00291    0.76436
 49 Mo    0.00000   -0.00113   -3.08313
 50 Mo   -0.00000    0.00309    2.36483
 51 O     2.46548    0.00014   -0.43074
 52 O    -2.46548    0.00014   -0.43074
 53 O     0.00000   -0.00298    2.37365
 54 O    -0.00000    0.00576   -3.02363
 55 Mo   -0.00000    0.00216    0.38605
 56 Mo   -0.00000    0.01064   -0.60075
 57 O     2.61124    0.00285   -0.24300
 58 O    -2.61124    0.00285   -0.24300
 59 O     0.00000   -0.06167    2.31806
 60 O     0.00000   -0.00327    0.02838
 61 Mo    0.00000   -0.02302    0.01014
 62 Mo    0.00000   -0.03213   -0.01256
 63 O     0.00263   -0.01550    0.00143
 64 O    -0.00263   -0.01550    0.00143
 65 O    -0.00000    0.02769   -0.04828
 66 O    -0.00000    0.01136    0.03746
 67 Mo   -0.00000    0.02889   -0.05489
 68 Mo    0.00000   -0.06238    0.07916
 69 O     0.01075    0.00437    0.02212
 70 O    -0.01075    0.00437    0.02212
 71 O     0.00000   -0.02525    0.01245
 72 N    -0.00000    0.29573    0.47737
 73 N     0.00000   -0.56142   -0.60612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.941844   25.001455    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.558669   25.928491    ( 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  04:23:32  -2.47   +inf  -629.640325    3      1      
iter:   2  04:25:57  -3.42  -3.63  -629.648298    2      1      
iter:   3  04:28:23  -4.01  -3.25  -629.641655    3      1      
iter:   4  04:30:48  -4.00  -3.16  -629.640780    3      1      
iter:   5  04:33:13  -4.28  -3.69  -629.638855    2      1      
iter:   6  04:35:37  -4.92  -3.87  -629.638765    3      1      
iter:   7  04:38:01  -5.38  -3.85  -629.639163    3      1      
iter:   8  04:40:26  -5.32  -3.97  -629.638018    2      1      
iter:   9  04:42:49  -5.45  -4.14  -629.639075    2      1      
iter:  10  04:45:13  -5.90  -4.11  -629.638575    2      1      
iter:  11  04:47:38  -6.33  -4.63  -629.638500    2      1      
iter:  12  04:50:02  -6.57  -4.66  -629.638727    2      1      
iter:  13  04:52:27  -6.51  -4.41  -629.638372    2      1      
iter:  14  04:54:51  -6.87  -4.40  -629.638413    2      1      
iter:  15  04:57:15  -6.99  -4.74  -629.638793    2      1      
iter:  16  04:59:37  -7.08  -4.46  -629.638509    2      1      
iter:  17  05:01:56  -7.40  -5.11  -629.638516    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242835, -43.749235, 0.143096) |e|*Ang

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

Kinetic:       +210.542410
Potential:     -418.028206
External:        +0.000000
XC:            -433.951685
Entropy (-ST):   -1.298398
Local:          +12.448164
--------------------------
Free energy:   -630.287715
Extrapolated:  -629.638516

Fermi level: -4.72231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64291    0.06918
  0   316     -4.59405    0.04825
  0   317     -4.51740    0.02536
  0   318     -4.47498    0.01728

  1   315     -4.82517    0.32740
  1   316     -4.81613    0.31944
  1   317     -4.77068    0.27494
  1   318     -4.73312    0.23422



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.76780
  1 Mo    0.00000   -0.00783   -3.09036
  2 Mo    0.00000    0.00002    2.37141
  3 O     2.47728    0.00102   -0.42894
  4 O    -2.47728    0.00102   -0.42894
  5 O    -0.00000    0.00334    2.38416
  6 O     0.00000   -0.00071   -3.05550
  7 Mo    0.00000   -0.19290    0.14637
  8 Mo   -0.00000    0.00033   -0.73755
  9 O     2.62819    0.02577   -0.21480
 10 O    -2.62819    0.02577   -0.21480
 11 O    -0.00000    0.00668    2.34294
 12 O    -0.00000    0.01546    0.03130
 13 Mo    0.00000   -0.08558   -0.06008
 14 Mo   -0.00000    0.02550   -0.00940
 15 O     0.00972    0.00816    0.02737
 16 O    -0.00972    0.00816    0.02737
 17 O     0.00000   -0.06114    0.44043
 18 O    -0.00000    0.00264    0.01076
 19 Mo   -0.00000    0.01379    0.01754
 20 Mo   -0.00000    0.30029   -0.66551
 21 O    -0.17257    0.14288    0.20910
 22 O     0.17257    0.14288    0.20910
 23 O     0.00000   -0.03269    0.03018
 24 O     0.00000   -0.00226    0.76501
 25 Mo   -0.00000    0.00220   -3.09063
 26 Mo    0.00000   -0.00338    2.36407
 27 O     2.47626   -0.00081   -0.42910
 28 O    -2.47626   -0.00081   -0.42910
 29 O    -0.00000    0.00949    2.37485
 30 O     0.00000   -0.00701   -3.02114
 31 Mo   -0.00000    0.20827    0.14592
 32 Mo    0.00000   -0.01475   -0.59638
 33 O     2.62793   -0.02107   -0.21515
 34 O    -2.62793   -0.02107   -0.21515
 35 O    -0.00000    0.06630    2.30532
 36 O     0.00000   -0.02571    0.04594
 37 Mo   -0.00000    0.08141   -0.04075
 38 Mo    0.00000   -0.00652   -0.00793
 39 O    -0.00434   -0.00984    0.01886
 40 O     0.00434   -0.00984    0.01886
 41 O    -0.00000    0.01668   -0.03481
 42 O     0.00000   -0.00842    0.01904
 43 Mo    0.00000   -0.03561   -0.04036
 44 Mo   -0.00000    0.01170   -0.05238
 45 O    -0.04261   -0.08321    0.02933
 46 O     0.04261   -0.08321    0.02933
 47 O     0.00000   -0.02759    0.05535
 48 O    -0.00000    0.00290    0.76463
 49 Mo    0.00000   -0.00120   -3.08259
 50 Mo   -0.00000    0.00309    2.36539
 51 O     2.46548    0.00016   -0.43058
 52 O    -2.46548    0.00016   -0.43058
 53 O     0.00000   -0.00294    2.37385
 54 O    -0.00000    0.00578   -3.02343
 55 Mo   -0.00000    0.00216    0.38607
 56 Mo   -0.00000    0.01067   -0.60086
 57 O     2.61118    0.00281   -0.24303
 58 O    -2.61118    0.00281   -0.24303
 59 O     0.00000   -0.06164    2.31800
 60 O     0.00000   -0.00312    0.02856
 61 Mo    0.00000   -0.02342    0.01026
 62 Mo    0.00000   -0.03219   -0.01278
 63 O     0.00242   -0.01555    0.00118
 64 O    -0.00242   -0.01555    0.00118
 65 O    -0.00000    0.02950   -0.04867
 66 O    -0.00000    0.01166    0.03808
 67 Mo   -0.00000    0.03003   -0.05686
 68 Mo    0.00000   -0.06299    0.08071
 69 O     0.01140    0.00440    0.02234
 70 O    -0.01140    0.00440    0.02234
 71 O     0.00000   -0.02552    0.01302
 72 N    -0.00000    0.24037    0.46267
 73 N     0.00000   -0.48403   -0.55108

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.970928   25.007873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.588094   25.934348    ( 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  05:11:10  -2.50   +inf  -629.632161    3      1      
iter:   2  05:13:34  -3.45  -3.62  -629.630948    2      1      
iter:   3  05:15:58  -4.02  -3.57  -629.643952    3      1      
iter:   4  05:18:21  -4.11  -3.11  -629.636813    3      1      
iter:   5  05:20:45  -4.17  -3.03  -629.631635    3      1      
iter:   6  05:23:09  -5.01  -3.65  -629.629568    3      1      
iter:   7  05:25:33  -5.23  -4.11  -629.629931    2      1      
iter:   8  05:27:57  -5.15  -4.11  -629.629325    2      1      
iter:   9  05:30:21  -5.62  -4.39  -629.629761    2      1      
iter:  10  05:32:45  -6.13  -4.39  -629.629575    2      1      
iter:  11  05:35:09  -6.43  -4.44  -629.629237    2      1      
iter:  12  05:37:33  -6.46  -4.14  -629.629717    2      1      
iter:  13  05:39:57  -6.61  -4.62  -629.629521    2      1      
iter:  14  05:42:19  -6.90  -4.71  -629.629525    2      1      
iter:  15  05:44:38  -7.02  -4.87  -629.629575    2      1      
iter:  16  05:46:58  -7.53  -5.13  -629.629569    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242809, -43.748348, 0.145116) |e|*Ang

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

Kinetic:       +210.597155
Potential:     -418.069000
External:        +0.000000
XC:            -433.957034
Entropy (-ST):   -1.298229
Local:          +12.448425
--------------------------
Free energy:   -630.278683
Extrapolated:  -629.629569

Fermi level: -4.72053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64125    0.06924
  0   316     -4.59222    0.04823
  0   317     -4.51563    0.02537
  0   318     -4.47338    0.01731

  1   315     -4.82346    0.32746
  1   316     -4.81439    0.31948
  1   317     -4.76897    0.27502
  1   318     -4.73123    0.23410



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.76768
  1 Mo    0.00000   -0.00781   -3.09114
  2 Mo    0.00000    0.00003    2.37081
  3 O     2.47703    0.00103   -0.42934
  4 O    -2.47703    0.00103   -0.42934
  5 O    -0.00000    0.00332    2.38392
  6 O     0.00000   -0.00070   -3.05628
  7 Mo    0.00000   -0.19293    0.14610
  8 Mo   -0.00000    0.00033   -0.73811
  9 O     2.62844    0.02581   -0.21497
 10 O    -2.62844    0.02581   -0.21497
 11 O    -0.00000    0.00667    2.34306
 12 O    -0.00000    0.01556    0.03189
 13 Mo    0.00000   -0.08793   -0.06211
 14 Mo   -0.00000    0.02563   -0.00926
 15 O     0.00980    0.00828    0.02778
 16 O    -0.00980    0.00828    0.02778
 17 O     0.00000   -0.06862    0.45202
 18 O    -0.00000    0.00260    0.01048
 19 Mo   -0.00000    0.01386    0.01757
 20 Mo   -0.00000    0.32169   -0.69756
 21 O    -0.17399    0.14571    0.21356
 22 O     0.17399    0.14571    0.21356
 23 O     0.00000   -0.03237    0.03021
 24 O     0.00000   -0.00223    0.76486
 25 Mo   -0.00000    0.00220   -3.09142
 26 Mo    0.00000   -0.00339    2.36349
 27 O     2.47602   -0.00081   -0.42949
 28 O    -2.47602   -0.00081   -0.42949
 29 O    -0.00000    0.00952    2.37455
 30 O     0.00000   -0.00702   -3.02193
 31 Mo   -0.00000    0.20828    0.14564
 32 Mo    0.00000   -0.01483   -0.59718
 33 O     2.62822   -0.02106   -0.21524
 34 O    -2.62822   -0.02106   -0.21524
 35 O    -0.00000    0.06632    2.30544
 36 O     0.00000   -0.02664    0.04676
 37 Mo   -0.00000    0.08377   -0.04109
 38 Mo    0.00000   -0.00645   -0.00834
 39 O    -0.00446   -0.00994    0.01903
 40 O     0.00446   -0.00994    0.01903
 41 O    -0.00000    0.01694   -0.03551
 42 O     0.00000   -0.00853    0.01988
 43 Mo    0.00000   -0.03669   -0.04047
 44 Mo   -0.00000    0.01203   -0.05384
 45 O    -0.04300   -0.08627    0.02745
 46 O     0.04300   -0.08627    0.02745
 47 O     0.00000   -0.02809    0.05640
 48 O    -0.00000    0.00289    0.76454
 49 Mo    0.00000   -0.00125   -3.08338
 50 Mo   -0.00000    0.00308    2.36481
 51 O     2.46524    0.00016   -0.43097
 52 O    -2.46524    0.00016   -0.43097
 53 O     0.00000   -0.00292    2.37340
 54 O    -0.00000    0.00580   -3.02423
 55 Mo   -0.00000    0.00215    0.38585
 56 Mo   -0.00000    0.01071   -0.60111
 57 O     2.61138    0.00276   -0.24315
 58 O    -2.61138    0.00276   -0.24315
 59 O     0.00000   -0.06163    2.31800
 60 O     0.00000   -0.00297    0.02862
 61 Mo    0.00000   -0.02387    0.01082
 62 Mo    0.00000   -0.03233   -0.01293
 63 O     0.00234   -0.01557    0.00134
 64 O    -0.00234   -0.01557    0.00134
 65 O    -0.00000    0.03111   -0.04881
 66 O    -0.00000    0.01189    0.03848
 67 Mo   -0.00000    0.03117   -0.05827
 68 Mo    0.00000   -0.06329    0.08121
 69 O     0.01183    0.00451    0.02254
 70 O    -0.01183    0.00451    0.02254
 71 O     0.00000   -0.02568    0.01338
 72 N    -0.00000    0.23558    0.49327
 73 N     0.00000   -0.46679   -0.56607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.999417   25.014793    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.617674   25.939661    ( 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  05:58:44  -2.48   +inf  -629.623052    3      1      
iter:   2  06:01:08  -3.44  -3.55  -629.630596    3      1      
iter:   3  06:03:32  -4.04  -3.25  -629.624358    2      1      
iter:   4  06:05:56  -4.23  -3.17  -629.631057    3      1      
iter:   5  06:08:21  -4.17  -3.21  -629.622715    3      1      
iter:   6  06:10:46  -4.81  -3.74  -629.621715    3      1      
iter:   7  06:13:10  -5.29  -4.13  -629.622327    2      1      
iter:   8  06:15:34  -5.24  -4.00  -629.621341    2      1      
iter:   9  06:17:58  -5.41  -4.25  -629.622050    2      1      
iter:  10  06:20:22  -6.00  -4.19  -629.621531    2      1      
iter:  11  06:22:44  -6.54  -4.43  -629.621803    2      1      
iter:  12  06:25:07  -6.53  -4.44  -629.621675    2      1      
iter:  13  06:27:30  -6.50  -4.54  -629.621591    2      1      
iter:  14  06:29:53  -6.83  -4.74  -629.621720    2      1      
iter:  15  06:32:16  -7.23  -4.82  -629.621573    2      1      
iter:  16  06:34:36  -7.31  -4.87  -629.621713    2      1      
iter:  17  06:36:55  -7.68  -4.96  -629.621590    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242799, -43.747704, 0.146752) |e|*Ang

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

Kinetic:       +210.728955
Potential:     -418.170245
External:        +0.000000
XC:            -433.977410
Entropy (-ST):   -1.298215
Local:          +12.446218
--------------------------
Free energy:   -630.270697
Extrapolated:  -629.621590

Fermi level: -4.71874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63942    0.06922
  0   316     -4.59064    0.04831
  0   317     -4.51393    0.02539
  0   318     -4.47168    0.01732

  1   315     -4.82181    0.32758
  1   316     -4.81243    0.31932
  1   317     -4.76720    0.27503
  1   318     -4.72956    0.23424



Forces in eV/Ang:
  0 O    -0.00000    0.00060    0.76740
  1 Mo    0.00000   -0.00778   -3.09063
  2 Mo    0.00000    0.00005    2.37123
  3 O     2.47760    0.00103   -0.42916
  4 O    -2.47760    0.00103   -0.42916
  5 O    -0.00000    0.00331    2.38457
  6 O     0.00000   -0.00071   -3.05583
  7 Mo    0.00000   -0.19292    0.14640
  8 Mo   -0.00000    0.00032   -0.73829
  9 O     2.62856    0.02586   -0.21488
 10 O    -2.62856    0.02586   -0.21488
 11 O    -0.00000    0.00667    2.34322
 12 O    -0.00000    0.01558    0.03277
 13 Mo    0.00000   -0.09021   -0.06385
 14 Mo   -0.00000    0.02574   -0.00890
 15 O     0.00973    0.00838    0.02817
 16 O    -0.00973    0.00838    0.02817
 17 O     0.00000   -0.07512    0.46287
 18 O    -0.00000    0.00262    0.01017
 19 Mo   -0.00000    0.01395    0.01781
 20 Mo   -0.00000    0.33833   -0.73189
 21 O    -0.17598    0.14872    0.21891
 22 O     0.17598    0.14872    0.21891
 23 O     0.00000   -0.03187    0.03137
 24 O     0.00000   -0.00222    0.76455
 25 Mo   -0.00000    0.00220   -3.09089
 26 Mo    0.00000   -0.00339    2.36391
 27 O     2.47658   -0.00080   -0.42930
 28 O    -2.47658   -0.00080   -0.42930
 29 O    -0.00000    0.00954    2.37511
 30 O     0.00000   -0.00703   -3.02146
 31 Mo   -0.00000    0.20827    0.14590
 32 Mo    0.00000   -0.01494   -0.59762
 33 O     2.62838   -0.02105   -0.21511
 34 O    -2.62838   -0.02105   -0.21511
 35 O    -0.00000    0.06630    2.30564
 36 O     0.00000   -0.02748    0.04776
 37 Mo   -0.00000    0.08625   -0.04143
 38 Mo    0.00000   -0.00645   -0.00823
 39 O    -0.00471   -0.01005    0.01924
 40 O     0.00471   -0.01005    0.01924
 41 O    -0.00000    0.01701   -0.03598
 42 O     0.00000   -0.00887    0.02094
 43 Mo    0.00000   -0.03755   -0.04047
 44 Mo   -0.00000    0.01291   -0.05616
 45 O    -0.04432   -0.08952    0.02746
 46 O     0.04432   -0.08952    0.02746
 47 O     0.00000   -0.02850    0.05794
 48 O    -0.00000    0.00287    0.76428
 49 Mo    0.00000   -0.00131   -3.08289
 50 Mo   -0.00000    0.00306    2.36527
 51 O     2.46581    0.00014   -0.43078
 52 O    -2.46581    0.00014   -0.43078
 53 O     0.00000   -0.00290    2.37383
 54 O    -0.00000    0.00584   -3.02377
 55 Mo   -0.00000    0.00213    0.38616
 56 Mo   -0.00000    0.01078   -0.60100
 57 O     2.61147    0.00272   -0.24301
 58 O    -2.61147    0.00272   -0.24301
 59 O     0.00000   -0.06161    2.31810
 60 O     0.00000   -0.00275    0.02905
 61 Mo    0.00000   -0.02431    0.01156
 62 Mo    0.00000   -0.03236   -0.01253
 63 O     0.00204   -0.01560    0.00137
 64 O    -0.00204   -0.01560    0.00137
 65 O    -0.00000    0.03255   -0.04901
 66 O    -0.00000    0.01226    0.03894
 67 Mo   -0.00000    0.03224   -0.05976
 68 Mo    0.00000   -0.06318    0.08224
 69 O     0.01192    0.00448    0.02345
 70 O    -0.01192    0.00448    0.02345
 71 O     0.00000   -0.02617    0.01413
 72 N    -0.00000    0.19495    0.44189
 73 N     0.00000   -0.40820   -0.52651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.031570   25.019491    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.648594   25.943879    ( 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  06:44:03  -2.41   +inf  -629.629428    3      1      
iter:   2  06:46:27  -3.22  -3.05  -629.828993    3      1      
iter:   3  06:48:53  -3.70  -2.40  -629.615423    3      1      
iter:   4  06:51:19  -4.05  -3.63  -629.617891    3      1      
iter:   5  06:53:45  -4.19  -3.34  -629.613419    3      1      
iter:   6  06:56:10  -4.47  -3.64  -629.612316    3      1      
iter:   7  06:58:34  -5.16  -4.13  -629.612706    2      1      
iter:   8  07:01:01  -5.20  -3.99  -629.610973    2      1      
iter:   9  07:03:27  -5.27  -3.72  -629.612246    2      1      
iter:  10  07:05:51  -5.74  -4.27  -629.612067    2      1      
iter:  11  07:08:15  -6.26  -4.48  -629.612018    2      1      
iter:  12  07:10:40  -6.45  -4.53  -629.611850    2      1      
iter:  13  07:13:04  -6.48  -4.29  -629.612235    2      1      
iter:  14  07:15:30  -6.58  -4.41  -629.611534    2      1      
iter:  15  07:17:55  -6.73  -4.16  -629.612002    2      1      
iter:  16  07:20:14  -6.63  -4.91  -629.612090    2      1      
iter:  17  07:22:33  -7.05  -4.81  -629.612001    2      1      
iter:  18  07:24:52  -7.47  -5.15  -629.612024    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242783, -43.747154, 0.149387) |e|*Ang

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

Kinetic:       +210.922386
Potential:     -418.318775
External:        +0.000000
XC:            -434.012514
Entropy (-ST):   -1.297852
Local:          +12.445805
--------------------------
Free energy:   -630.260950
Extrapolated:  -629.612024

Fermi level: -4.71659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63747    0.06931
  0   316     -4.58809    0.04816
  0   317     -4.51172    0.02537
  0   318     -4.46936    0.01729

  1   315     -4.81941    0.32736
  1   316     -4.81058    0.31959
  1   317     -4.76528    0.27528
  1   318     -4.72710    0.23389



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.76754
  1 Mo    0.00000   -0.00775   -3.09141
  2 Mo    0.00000    0.00006    2.37031
  3 O     2.47678    0.00103   -0.42949
  4 O    -2.47678    0.00103   -0.42949
  5 O    -0.00000    0.00328    2.38423
  6 O     0.00000   -0.00073   -3.05614
  7 Mo    0.00000   -0.19299    0.14591
  8 Mo   -0.00000    0.00031   -0.73915
  9 O     2.62837    0.02590   -0.21523
 10 O    -2.62837    0.02590   -0.21523
 11 O    -0.00000    0.00664    2.34330
 12 O    -0.00000    0.01567    0.03337
 13 Mo    0.00000   -0.09247   -0.06737
 14 Mo   -0.00000    0.02592   -0.01011
 15 O     0.00998    0.00854    0.02822
 16 O    -0.00998    0.00854    0.02822
 17 O     0.00000   -0.08308    0.47208
 18 O    -0.00000    0.00264    0.00997
 19 Mo   -0.00000    0.01372    0.01778
 20 Mo   -0.00000    0.36014   -0.76551
 21 O    -0.17656    0.15180    0.22269
 22 O     0.17656    0.15180    0.22269
 23 O     0.00000   -0.03123    0.03327
 24 O     0.00000   -0.00219    0.76468
 25 Mo   -0.00000    0.00219   -3.09170
 26 Mo    0.00000   -0.00340    2.36299
 27 O     2.47577   -0.00079   -0.42963
 28 O    -2.47577   -0.00079   -0.42963
 29 O    -0.00000    0.00956    2.37466
 30 O     0.00000   -0.00695   -3.02181
 31 Mo   -0.00000    0.20831    0.14540
 32 Mo    0.00000   -0.01501   -0.59872
 33 O     2.62824   -0.02106   -0.21536
 34 O    -2.62824   -0.02106   -0.21536
 35 O    -0.00000    0.06636    2.30577
 36 O     0.00000   -0.02853    0.04876
 37 Mo   -0.00000    0.08869   -0.04328
 38 Mo    0.00000   -0.00644   -0.01031
 39 O    -0.00464   -0.01015    0.01909
 40 O     0.00464   -0.01015    0.01909
 41 O    -0.00000    0.01717   -0.03850
 42 O     0.00000   -0.00906    0.02217
 43 Mo    0.00000   -0.03844   -0.04003
 44 Mo   -0.00000    0.01303   -0.05528
 45 O    -0.04450   -0.09286    0.02507
 46 O     0.04450   -0.09286    0.02507
 47 O     0.00000   -0.03021    0.06042
 48 O    -0.00000    0.00284    0.76445
 49 Mo    0.00000   -0.00135   -3.08368
 50 Mo   -0.00000    0.00306    2.36439
 51 O     2.46499    0.00014   -0.43112
 52 O    -2.46499    0.00014   -0.43112
 53 O     0.00000   -0.00287    2.37326
 54 O    -0.00000    0.00580   -3.02411
 55 Mo   -0.00000    0.00213    0.38578
 56 Mo   -0.00000    0.01080   -0.60150
 57 O     2.61124    0.00269   -0.24330
 58 O    -2.61124    0.00269   -0.24330
 59 O     0.00000   -0.06163    2.31802
 60 O     0.00000   -0.00251    0.02914
 61 Mo    0.00000   -0.02496    0.01078
 62 Mo    0.00000   -0.03249   -0.01417
 63 O     0.00221   -0.01569    0.00133
 64 O    -0.00221   -0.01569    0.00133
 65 O    -0.00000    0.03432   -0.05033
 66 O    -0.00000    0.01253    0.03955
 67 Mo   -0.00000    0.03343   -0.06194
 68 Mo    0.00000   -0.06330    0.08460
 69 O     0.01305    0.00459    0.02320
 70 O    -0.01305    0.00459    0.02320
 71 O     0.00000   -0.02550    0.01528
 72 N    -0.00000    0.07605    0.37756
 73 N     0.00000   -0.32546   -0.46528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.061214   25.025410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.679394   25.948268    ( 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  07:31:48  -2.45   +inf  -629.608578    3      1      
iter:   2  07:34:14  -3.21  -3.05  -629.916860    3      1      
iter:   3  07:36:39  -3.68  -2.38  -629.605126    3      1      
iter:   4  07:39:03  -4.19  -3.64  -629.605986    3      1      
iter:   5  07:41:26  -4.20  -3.41  -629.602730    3      1      
iter:   6  07:43:50  -4.50  -3.80  -629.603110    2      1      
iter:   7  07:46:14  -5.19  -4.12  -629.603273    2      1      
iter:   8  07:48:39  -5.11  -4.08  -629.601640    2      1      
iter:   9  07:51:03  -5.31  -3.57  -629.603365    2      1      
iter:  10  07:53:28  -5.74  -4.10  -629.603014    2      1      
iter:  11  07:55:52  -6.21  -4.31  -629.602660    2      1      
iter:  12  07:58:16  -6.58  -4.29  -629.602719    2      1      
iter:  13  08:00:40  -6.51  -4.56  -629.602932    2      1      
iter:  14  08:03:04  -6.57  -4.52  -629.602459    2      1      
iter:  15  08:05:29  -6.91  -4.33  -629.602811    2      1      
iter:  16  08:07:53  -6.95  -4.90  -629.602847    2      1      
iter:  17  08:10:15  -7.38  -4.98  -629.602703    2      1      
iter:  18  08:12:31  -7.48  -4.77  -629.602800    2      1      

Converged after 18 iterations.

Dipole moment: (-59.242743, -43.746510, 0.151177) |e|*Ang

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

Kinetic:       +211.054719
Potential:     -418.422349
External:        +0.000000
XC:            -434.032494
Entropy (-ST):   -1.297809
Local:          +12.446229
--------------------------
Free energy:   -630.251704
Extrapolated:  -629.602800

Fermi level: -4.71450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63522    0.06924
  0   316     -4.58615    0.04821
  0   317     -4.50970    0.02539
  0   318     -4.46700    0.01725

  1   315     -4.81726    0.32731
  1   316     -4.80838    0.31950
  1   317     -4.76328    0.27538
  1   318     -4.72508    0.23397



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76782
  1 Mo    0.00000   -0.00773   -3.08994
  2 Mo    0.00000    0.00006    2.37205
  3 O     2.47717    0.00104   -0.42897
  4 O    -2.47717    0.00104   -0.42897
  5 O    -0.00000    0.00326    2.38462
  6 O     0.00000   -0.00074   -3.05580
  7 Mo    0.00000   -0.19294    0.14557
  8 Mo   -0.00000    0.00030   -0.73978
  9 O     2.62817    0.02597   -0.21546
 10 O    -2.62817    0.02597   -0.21546
 11 O    -0.00000    0.00664    2.34256
 12 O    -0.00000    0.01566    0.03349
 13 Mo    0.00000   -0.09445   -0.06976
 14 Mo   -0.00000    0.02600   -0.01055
 15 O     0.00985    0.00868    0.02785
 16 O    -0.00985    0.00868    0.02785
 17 O     0.00000   -0.08908    0.48105
 18 O    -0.00000    0.00256    0.00885
 19 Mo   -0.00000    0.01338    0.01628
 20 Mo   -0.00000    0.37393   -0.80214
 21 O    -0.17788    0.15480    0.22573
 22 O     0.17788    0.15480    0.22573
 23 O     0.00000   -0.03056    0.03361
 24 O     0.00000   -0.00217    0.76494
 25 Mo   -0.00000    0.00218   -3.09021
 26 Mo    0.00000   -0.00341    2.36475
 27 O     2.47616   -0.00081   -0.42910
 28 O    -2.47616   -0.00081   -0.42910
 29 O    -0.00000    0.00957    2.37497
 30 O     0.00000   -0.00697   -3.02144
 31 Mo   -0.00000    0.20825    0.14503
 32 Mo    0.00000   -0.01512   -0.59953
 33 O     2.62806   -0.02108   -0.21556
 34 O    -2.62806   -0.02108   -0.21556
 35 O    -0.00000    0.06638    2.30486
 36 O     0.00000   -0.02934    0.04909
 37 Mo   -0.00000    0.09112   -0.04480
 38 Mo    0.00000   -0.00650   -0.01105
 39 O    -0.00491   -0.01030    0.01854
 40 O     0.00491   -0.01030    0.01854
 41 O    -0.00000    0.01715   -0.04008
 42 O     0.00000   -0.00934    0.02283
 43 Mo    0.00000   -0.03890   -0.04134
 44 Mo   -0.00000    0.01364   -0.05773
 45 O    -0.04589   -0.09638    0.02395
 46 O     0.04589   -0.09638    0.02395
 47 O     0.00000   -0.03111    0.06147
 48 O    -0.00000    0.00283    0.76474
 49 Mo    0.00000   -0.00139   -3.08224
 50 Mo   -0.00000    0.00306    2.36616
 51 O     2.46540    0.00014   -0.43059
 52 O    -2.46540    0.00014   -0.43059
 53 O     0.00000   -0.00284    2.37346
 54 O    -0.00000    0.00585   -3.02379
 55 Mo   -0.00000    0.00213    0.38540
 56 Mo   -0.00000    0.01086   -0.60181
 57 O     2.61102    0.00265   -0.24349
 58 O    -2.61102    0.00265   -0.24349
 59 O     0.00000   -0.06164    2.31701
 60 O     0.00000   -0.00224    0.02893
 61 Mo    0.00000   -0.02552    0.01059
 62 Mo    0.00000   -0.03243   -0.01448
 63 O     0.00206   -0.01571    0.00067
 64 O    -0.00206   -0.01571    0.00067
 65 O    -0.00000    0.03587   -0.05146
 66 O    -0.00000    0.01288    0.03948
 67 Mo   -0.00000    0.03442   -0.06493
 68 Mo    0.00000   -0.06315    0.08428
 69 O     0.01384    0.00449    0.02294
 70 O    -0.01384    0.00449    0.02294
 71 O     0.00000   -0.02562    0.01548
 72 N     0.00000   -0.02299    0.37219
 73 N     0.00000   -0.32576   -0.27868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.089113   25.033192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.709654   25.953581    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:17:49  -2.48   +inf  -629.597868    3      1      
iter:   2  08:20:15  -3.34  -3.19  -629.724099    3      1      
iter:   3  08:22:41  -3.84  -2.57  -629.595137    3      1      
iter:   4  08:25:06  -4.29  -3.36  -629.596266    3      1      
iter:   5  08:27:28  -4.18  -3.57  -629.594301    2      1      
iter:   6  08:29:51  -4.66  -3.91  -629.593858    3      1      
iter:   7  08:32:13  -5.12  -4.21  -629.594101    2      1      
iter:   8  08:34:36  -5.05  -4.10  -629.592807    2      1      
iter:   9  08:36:58  -5.49  -3.86  -629.593929    2      1      
iter:  10  08:39:22  -5.96  -4.26  -629.593677    2      1      
iter:  11  08:41:45  -6.41  -4.59  -629.593442    2      1      
iter:  12  08:44:09  -6.45  -4.35  -629.593773    2      1      
iter:  13  08:46:33  -6.42  -4.38  -629.593718    2      1      
iter:  14  08:48:57  -6.94  -4.71  -629.593449    2      1      
iter:  15  08:51:20  -7.22  -4.59  -629.593667    2      1      
iter:  16  08:53:43  -7.30  -4.98  -629.593643    2      1      
iter:  17  08:56:02  -7.63  -5.19  -629.593609    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242719, -43.746607, 0.153255) |e|*Ang

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

Kinetic:       +211.192204
Potential:     -418.527642
External:        +0.000000
XC:            -434.053632
Entropy (-ST):   -1.297706
Local:          +12.444313
--------------------------
Free energy:   -630.242463
Extrapolated:  -629.593609

Fermi level: -4.71263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63343    0.06928
  0   316     -4.58430    0.04822
  0   317     -4.50786    0.02540
  0   318     -4.46528    0.01728

  1   315     -4.81547    0.32738
  1   316     -4.80648    0.31946
  1   317     -4.76149    0.27545
  1   318     -4.72314    0.23389



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.76747
  1 Mo    0.00000   -0.00772   -3.09055
  2 Mo   -0.00000    0.00006    2.37133
  3 O     2.47711    0.00104   -0.42916
  4 O    -2.47711    0.00104   -0.42916
  5 O    -0.00000    0.00325    2.38500
  6 O     0.00000   -0.00075   -3.05571
  7 Mo    0.00000   -0.19298    0.14600
  8 Mo   -0.00000    0.00028   -0.73980
  9 O     2.62842    0.02599   -0.21512
 10 O    -2.62842    0.02599   -0.21512
 11 O    -0.00000    0.00664    2.34304
 12 O    -0.00000    0.01564    0.03458
 13 Mo    0.00000   -0.09646   -0.07094
 14 Mo   -0.00000    0.02608   -0.01022
 15 O     0.00984    0.00882    0.02836
 16 O    -0.00984    0.00882    0.02836
 17 O     0.00000   -0.09386    0.49109
 18 O    -0.00000    0.00257    0.00883
 19 Mo   -0.00000    0.01350    0.01636
 20 Mo   -0.00000    0.38383   -0.83844
 21 O    -0.17958    0.15763    0.23008
 22 O     0.17958    0.15763    0.23008
 23 O     0.00000   -0.03006    0.03388
 24 O     0.00000   -0.00216    0.76457
 25 Mo   -0.00000    0.00219   -3.09081
 26 Mo    0.00000   -0.00341    2.36407
 27 O     2.47611   -0.00081   -0.42928
 28 O    -2.47611   -0.00081   -0.42928
 29 O    -0.00000    0.00957    2.37522
 30 O     0.00000   -0.00695   -3.02135
 31 Mo   -0.00000    0.20828    0.14544
 32 Mo    0.00000   -0.01520   -0.59971
 33 O     2.62834   -0.02108   -0.21519
 34 O    -2.62834   -0.02108   -0.21519
 35 O    -0.00000    0.06637    2.30534
 36 O     0.00000   -0.03010    0.05013
 37 Mo   -0.00000    0.09379   -0.04546
 38 Mo    0.00000   -0.00648   -0.01133
 39 O    -0.00507   -0.01043    0.01896
 40 O     0.00507   -0.01043    0.01896
 41 O    -0.00000    0.01702   -0.04054
 42 O     0.00000   -0.00967    0.02408
 43 Mo    0.00000   -0.03981   -0.04101
 44 Mo   -0.00000    0.01418   -0.05824
 45 O    -0.04799   -0.10027    0.02456
 46 O     0.04799   -0.10027    0.02456
 47 O     0.00000   -0.03166    0.06259
 48 O    -0.00000    0.00282    0.76439
 49 Mo    0.00000   -0.00141   -3.08283
 50 Mo   -0.00000    0.00307    2.36548
 51 O     2.46535    0.00014   -0.43078
 52 O    -2.46535    0.00014   -0.43078
 53 O     0.00000   -0.00282    2.37367
 54 O    -0.00000    0.00587   -3.02372
 55 Mo   -0.00000    0.00212    0.38588
 56 Mo   -0.00000    0.01095   -0.60163
 57 O     2.61121    0.00263   -0.24312
 58 O    -2.61121    0.00263   -0.24312
 59 O     0.00000   -0.06160    2.31734
 60 O     0.00000   -0.00187    0.02956
 61 Mo    0.00000   -0.02609    0.01130
 62 Mo    0.00000   -0.03247   -0.01441
 63 O     0.00191   -0.01576    0.00100
 64 O    -0.00191   -0.01576    0.00100
 65 O    -0.00000    0.03700   -0.05190
 66 O    -0.00000    0.01319    0.04019
 67 Mo   -0.00000    0.03547   -0.06655
 68 Mo    0.00000   -0.06313    0.08456
 69 O     0.01411    0.00451    0.02337
 70 O    -0.01411    0.00451    0.02337
 71 O     0.00000   -0.02574    0.01586
 72 N     0.00000   -0.04178    0.32095
 73 N     0.00000   -0.27815   -0.24487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.119151   25.039580    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.741346   25.957618    ( 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  09:07:40  -2.44   +inf  -629.587093    2      1      
iter:   2  09:10:05  -3.33  -3.23  -629.696933    3      1      
iter:   3  09:12:30  -3.87  -2.60  -629.585297    3      1      
iter:   4  09:14:54  -4.32  -3.45  -629.586821    3      1      
iter:   5  09:17:18  -4.19  -3.49  -629.585186    3      1      
iter:   6  09:19:40  -4.54  -3.73  -629.583950    3      1      
iter:   7  09:22:03  -5.12  -4.15  -629.584599    2      1      
iter:   8  09:24:27  -5.14  -3.94  -629.583071    2      1      
iter:   9  09:26:50  -5.36  -3.98  -629.583770    2      1      
iter:  10  09:29:14  -5.87  -4.42  -629.583658    2      1      
iter:  11  09:31:36  -6.37  -4.52  -629.583816    2      1      
iter:  12  09:33:59  -6.39  -4.54  -629.583753    2      1      
iter:  13  09:36:22  -6.47  -4.27  -629.583934    2      1      
iter:  14  09:38:45  -6.70  -4.45  -629.583653    2      1      
iter:  15  09:41:09  -6.97  -4.77  -629.584148    2      1      
iter:  16  09:43:32  -7.11  -4.31  -629.583758    2      1      
iter:  17  09:45:55  -7.43  -5.06  -629.583708    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242705, -43.746742, 0.155111) |e|*Ang

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

Kinetic:       +211.378700
Potential:     -418.670554
External:        +0.000000
XC:            -434.086272
Entropy (-ST):   -1.297624
Local:          +12.443230
--------------------------
Free energy:   -630.232521
Extrapolated:  -629.583708

Fermi level: -4.71083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.63164    0.06928
  0   316     -4.58252    0.04823
  0   317     -4.50610    0.02541
  0   318     -4.46347    0.01727

  1   315     -4.81368    0.32739
  1   316     -4.80461    0.31941
  1   317     -4.75978    0.27555
  1   318     -4.72130    0.23385



Forces in eV/Ang:
  0 O    -0.00000    0.00056    0.76733
  1 Mo    0.00000   -0.00772   -3.09037
  2 Mo   -0.00000    0.00007    2.37141
  3 O     2.47723    0.00104   -0.42907
  4 O    -2.47723    0.00104   -0.42907
  5 O    -0.00000    0.00324    2.38560
  6 O     0.00000   -0.00077   -3.05530
  7 Mo    0.00000   -0.19300    0.14636
  8 Mo   -0.00000    0.00027   -0.73998
  9 O     2.62847    0.02603   -0.21487
 10 O    -2.62847    0.02603   -0.21487
 11 O    -0.00000    0.00663    2.34345
 12 O    -0.00000    0.01562    0.03564
 13 Mo    0.00000   -0.09831   -0.07244
 14 Mo   -0.00000    0.02612   -0.01041
 15 O     0.00980    0.00893    0.02871
 16 O    -0.00980    0.00893    0.02871
 17 O     0.00000   -0.09911    0.50008
 18 O    -0.00000    0.00248    0.00829
 19 Mo   -0.00000    0.01327    0.01686
 20 Mo   -0.00000    0.39484   -0.87392
 21 O    -0.18110    0.16043    0.23447
 22 O     0.18110    0.16043    0.23447
 23 O     0.00000   -0.02929    0.03501
 24 O     0.00000   -0.00214    0.76440
 25 Mo   -0.00000    0.00219   -3.09062
 26 Mo    0.00000   -0.00341    2.36415
 27 O     2.47623   -0.00081   -0.42919
 28 O    -2.47623   -0.00081   -0.42919
 29 O    -0.00000    0.00958    2.37570
 30 O     0.00000   -0.00695   -3.02095
 31 Mo   -0.00000    0.20829    0.14578
 32 Mo    0.00000   -0.01529   -0.60005
 33 O     2.62840   -0.02108   -0.21488
 34 O    -2.62840   -0.02108   -0.21488
 35 O    -0.00000    0.06638    2.30578
 36 O     0.00000   -0.03088    0.05119
 37 Mo   -0.00000    0.09636   -0.04647
 38 Mo    0.00000   -0.00641   -0.01207
 39 O    -0.00525   -0.01052    0.01910
 40 O     0.00525   -0.01052    0.01910
 41 O    -0.00000    0.01708   -0.04198
 42 O     0.00000   -0.00990    0.02514
 43 Mo    0.00000   -0.04034   -0.03973
 44 Mo   -0.00000    0.01446   -0.05793
 45 O    -0.05011   -0.10398    0.02510
 46 O     0.05011   -0.10398    0.02510
 47 O     0.00000   -0.03228    0.06460
 48 O    -0.00000    0.00281    0.76425
 49 Mo    0.00000   -0.00143   -3.08267
 50 Mo   -0.00000    0.00305    2.36558
 51 O     2.46547    0.00014   -0.43069
 52 O    -2.46547    0.00014   -0.43069
 53 O     0.00000   -0.00280    2.37409
 54 O    -0.00000    0.00589   -3.02334
 55 Mo   -0.00000    0.00210    0.38628
 56 Mo   -0.00000    0.01101   -0.60158
 57 O     2.61120    0.00260   -0.24281
 58 O    -2.61120    0.00260   -0.24281
 59 O     0.00000   -0.06159    2.31759
 60 O     0.00000   -0.00154    0.03011
 61 Mo    0.00000   -0.02677    0.01162
 62 Mo    0.00000   -0.03252   -0.01470
 63 O     0.00176   -0.01581    0.00109
 64 O    -0.00176   -0.01581    0.00109
 65 O    -0.00000    0.03825   -0.05273
 66 O    -0.00000    0.01353    0.04066
 67 Mo   -0.00000    0.03644   -0.06743
 68 Mo    0.00000   -0.06301    0.08548
 69 O     0.01455    0.00446    0.02409
 70 O    -0.01455    0.00446    0.02409
 71 O     0.00000   -0.02608    0.01694
 72 N     0.00000   -0.12256    0.16647
 73 N     0.00000   -0.19989   -0.21092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.150990   25.044516    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.774062   25.961149    ( 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  09:52:59  -2.40   +inf  -629.576247    3      1      
iter:   2  09:55:25  -3.33  -3.37  -629.618348    3      1      
iter:   3  09:57:51  -3.92  -2.82  -629.575160    3      1      
iter:   4  10:00:16  -4.36  -3.34  -629.577145    3      1      
iter:   5  10:02:41  -4.16  -3.46  -629.575117    2      1      
iter:   6  10:05:07  -4.61  -3.75  -629.573756    3      1      
iter:   7  10:07:33  -5.08  -4.11  -629.574454    2      1      
iter:   8  10:09:59  -5.09  -3.94  -629.572981    2      1      
iter:   9  10:12:24  -5.33  -4.02  -629.573629    2      1      
iter:  10  10:14:50  -5.95  -4.42  -629.573669    2      1      
iter:  11  10:17:15  -6.41  -4.54  -629.573439    2      1      
iter:  12  10:19:40  -6.46  -4.24  -629.573850    2      1      
iter:  13  10:22:06  -6.44  -4.44  -629.573637    2      1      
iter:  14  10:24:31  -6.84  -4.85  -629.573771    2      1      
iter:  15  10:26:57  -7.15  -4.63  -629.573506    2      1      
iter:  16  10:29:22  -7.32  -4.75  -629.573621    2      1      
iter:  17  10:31:47  -7.51  -5.14  -629.573631    2      1      

Converged after 17 iterations.

Dipole moment: (-59.242673, -43.746662, 0.157063) |e|*Ang

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

Kinetic:       +211.529038
Potential:     -418.785630
External:        +0.000000
XC:            -434.110484
Entropy (-ST):   -1.297469
Local:          +12.442179
--------------------------
Free energy:   -630.222366
Extrapolated:  -629.573631

Fermi level: -4.70900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62982    0.06929
  0   316     -4.58059    0.04819
  0   317     -4.50425    0.02540
  0   318     -4.46139    0.01723

  1   315     -4.81168    0.32725
  1   316     -4.80287    0.31948
  1   317     -4.75810    0.27571
  1   318     -4.71936    0.23373



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.76742
  1 Mo    0.00000   -0.00771   -3.09021
  2 Mo   -0.00000    0.00007    2.37159
  3 O     2.47704    0.00104   -0.42915
  4 O    -2.47704    0.00104   -0.42915
  5 O    -0.00000    0.00323    2.38553
  6 O     0.00000   -0.00080   -3.05532
  7 Mo    0.00000   -0.19304    0.14608
  8 Mo   -0.00000    0.00024   -0.74052
  9 O     2.62826    0.02605   -0.21521
 10 O    -2.62826    0.02605   -0.21521
 11 O    -0.00000    0.00662    2.34298
 12 O    -0.00000    0.01556    0.03603
 13 Mo    0.00000   -0.10005   -0.07458
 14 Mo   -0.00000    0.02624   -0.01083
 15 O     0.00981    0.00908    0.02865
 16 O    -0.00981    0.00908    0.02865
 17 O     0.00000   -0.10463    0.50869
 18 O    -0.00000    0.00249    0.00791
 19 Mo   -0.00000    0.01310    0.01549
 20 Mo   -0.00000    0.40577   -0.91119
 21 O    -0.18191    0.16316    0.23710
 22 O     0.18191    0.16316    0.23710
 23 O     0.00000   -0.02895    0.03511
 24 O     0.00000   -0.00213    0.76449
 25 Mo   -0.00000    0.00218   -3.09047
 26 Mo    0.00000   -0.00341    2.36432
 27 O     2.47605   -0.00080   -0.42925
 28 O    -2.47605   -0.00080   -0.42925
 29 O    -0.00000    0.00958    2.37551
 30 O     0.00000   -0.00691   -3.02098
 31 Mo   -0.00000    0.20831    0.14548
 32 Mo    0.00000   -0.01537   -0.60076
 33 O     2.62823   -0.02109   -0.21515
 34 O    -2.62823   -0.02109   -0.21515
 35 O    -0.00000    0.06641    2.30526
 36 O     0.00000   -0.03171    0.05173
 37 Mo   -0.00000    0.09884   -0.04799
 38 Mo    0.00000   -0.00648   -0.01320
 39 O    -0.00534   -0.01065    0.01892
 40 O     0.00534   -0.01065    0.01892
 41 O    -0.00000    0.01705   -0.04320
 42 O     0.00000   -0.01021    0.02610
 43 Mo    0.00000   -0.04118   -0.04115
 44 Mo   -0.00000    0.01519   -0.05925
 45 O    -0.05067   -0.10780    0.02227
 46 O     0.05067   -0.10780    0.02227
 47 O     0.00000   -0.03337    0.06542
 48 O    -0.00000    0.00280    0.76436
 49 Mo    0.00000   -0.00144   -3.08252
 50 Mo   -0.00000    0.00306    2.36578
 51 O     2.46529    0.00014   -0.43075
 52 O    -2.46529    0.00014   -0.43075
 53 O     0.00000   -0.00278    2.37386
 54 O    -0.00000    0.00589   -3.02339
 55 Mo   -0.00000    0.00210    0.38604
 56 Mo   -0.00000    0.01108   -0.60190
 57 O     2.61095    0.00258   -0.24311
 58 O    -2.61095    0.00258   -0.24311
 59 O     0.00000   -0.06159    2.31692
 60 O     0.00000   -0.00114    0.03003
 61 Mo    0.00000   -0.02755    0.01137
 62 Mo    0.00000   -0.03252   -0.01543
 63 O     0.00178   -0.01587    0.00090
 64 O    -0.00178   -0.01587    0.00090
 65 O    -0.00000    0.03959   -0.05385
 66 O    -0.00000    0.01382    0.04097
 67 Mo   -0.00000    0.03756   -0.07059
 68 Mo    0.00000   -0.06273    0.08537
 69 O     0.01560    0.00467    0.02324
 70 O    -0.01560    0.00467    0.02324
 71 O     0.00000   -0.02563    0.01719
 72 N     0.00000   -0.13665    0.23519
 73 N     0.00000   -0.12687   -0.17570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.182803   25.049729    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.808464   25.963390    ( 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  10:38:18  -2.36   +inf  -629.583668    3      1      
iter:   2  10:40:43  -3.02  -2.88  -630.165444    3      1      
iter:   3  10:43:07  -3.48  -2.22  -629.566522    3      1      
iter:   4  10:45:30  -4.04  -3.31  -629.567429    3      1      
iter:   5  10:47:55  -4.26  -3.52  -629.564719    3      1      
iter:   6  10:50:19  -4.32  -3.60  -629.564462    3      1      
iter:   7  10:52:42  -4.99  -3.87  -629.564233    2      1      
iter:   8  10:55:06  -4.99  -4.11  -629.565695    3      1      
iter:   9  10:57:30  -5.08  -3.70  -629.562962    3      1      
iter:  10  10:59:54  -5.45  -3.66  -629.564049    2      1      
iter:  11  11:02:18  -5.99  -4.16  -629.563782    2      1      
iter:  12  11:04:43  -6.43  -4.42  -629.563680    2      1      
iter:  13  11:07:08  -6.35  -4.56  -629.564030    2      1      
iter:  14  11:09:32  -6.27  -4.33  -629.563808    2      1      
iter:  15  11:11:57  -6.71  -4.73  -629.563963    2      1      
iter:  16  11:14:21  -7.02  -4.55  -629.563761    2      1      
iter:  17  11:16:45  -7.13  -4.68  -629.563709    2      1      
iter:  18  11:19:10  -7.28  -4.66  -629.563753    2      1      
iter:  19  11:21:34  -7.36  -5.00  -629.563690    2      1      
iter:  20  11:23:59  -7.58  -4.81  -629.563783    2      1      

Converged after 20 iterations.

Dipole moment: (-59.242637, -43.746393, 0.158500) |e|*Ang

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

Kinetic:       +211.742732
Potential:     -418.952120
External:        +0.000000
XC:            -434.146304
Entropy (-ST):   -1.297440
Local:          +12.440629
--------------------------
Free energy:   -630.212503
Extrapolated:  -629.563783

Fermi level: -4.70776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.62870    0.06934
  0   316     -4.57939    0.04821
  0   317     -4.50302    0.02540
  0   318     -4.46047    0.01728

  1   315     -4.81061    0.32739
  1   316     -4.80154    0.31940
  1   317     -4.75687    0.27572
  1   318     -4.71806    0.23366



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.76693
  1 Mo    0.00000   -0.00771   -3.09115
  2 Mo   -0.00000    0.00007    2.37091
  3 O     2.47696    0.00105   -0.42948
  4 O    -2.47696    0.00105   -0.42948
  5 O    -0.00000    0.00323    2.38545
  6 O     0.00000   -0.00079   -3.05601
  7 Mo    0.00000   -0.19298    0.14571
  8 Mo   -0.00000    0.00021   -0.74106
  9 O     2.62861    0.02607   -0.21531
 10 O    -2.62861    0.02607   -0.21531
 11 O    -0.00000    0.00663    2.34299
 12 O    -0.00000    0.01551    0.03671
 13 Mo    0.00000   -0.10177   -0.07566
 14 Mo   -0.00000    0.02635   -0.01032
 15 O     0.00980    0.00914    0.02891
 16 O    -0.00980    0.00914    0.02891
 17 O     0.00000   -0.10895    0.51751
 18 O    -0.00000    0.00267    0.00805
 19 Mo   -0.00000    0.01392    0.01665
 20 Mo   -0.00000    0.41010   -0.94864
 21 O    -0.18364    0.16561    0.24164
 22 O     0.18364    0.16561    0.24164
 23 O     0.00000   -0.02933    0.03492
 24 O     0.00000   -0.00212    0.76399
 25 Mo   -0.00000    0.00217   -3.09142
 26 Mo    0.00000   -0.00342    2.36367
 27 O     2.47598   -0.00081   -0.42958
 28 O    -2.47598   -0.00081   -0.42958
 29 O    -0.00000    0.00959    2.37539
 30 O     0.00000   -0.00690   -3.02165
 31 Mo   -0.00000    0.20826    0.14506
 32 Mo    0.00000   -0.01545   -0.60147
 33 O     2.62860   -0.02106   -0.21525
 34 O    -2.62860   -0.02106   -0.21525
 35 O    -0.00000    0.06640    2.30542
 36 O     0.00000   -0.03243    0.05225
 37 Mo   -0.00000    0.10133   -0.04865
 38 Mo    0.00000   -0.00648   -0.01322
 39 O    -0.00545   -0.01070    0.01918
 40 O     0.00545   -0.01070    0.01918
 41 O    -0.00000    0.01693   -0.04194
 42 O     0.00000   -0.01062    0.02687
 43 Mo    0.00000   -0.04282   -0.04174
 44 Mo   -0.00000    0.01729   -0.06602
 45 O    -0.05118   -0.11174    0.01948
 46 O     0.05118   -0.11174    0.01948
 47 O     0.00000   -0.03387    0.06635
 48 O    -0.00000    0.00279    0.76386
 49 Mo    0.00000   -0.00146   -3.08347
 50 Mo   -0.00000    0.00306    2.36515
 51 O     2.46523    0.00014   -0.43107
 52 O    -2.46523    0.00014   -0.43107
 53 O     0.00000   -0.00278    2.37366
 54 O    -0.00000    0.00588   -3.02410
 55 Mo   -0.00000    0.00208    0.38565
 56 Mo   -0.00000    0.01117   -0.60226
 57 O     2.61123    0.00254   -0.24317
 58 O    -2.61123    0.00254   -0.24317
 59 O     0.00000   -0.06157    2.31697
 60 O     0.00000   -0.00074    0.03016
 61 Mo    0.00000   -0.02815    0.01211
 62 Mo    0.00000   -0.03260   -0.01512
 63 O     0.00144   -0.01592    0.00098
 64 O    -0.00144   -0.01592    0.00098
 65 O    -0.00000    0.04058   -0.05406
 66 O    -0.00000    0.01411    0.04094
 67 Mo   -0.00000    0.03860   -0.07240
 68 Mo    0.00000   -0.06149    0.08548
 69 O     0.01577    0.00522    0.02307
 70 O    -0.01577    0.00522    0.02307
 71 O     0.00000   -0.02531    0.01792
 72 N     0.00000   -0.26940    0.15053
 73 N     0.00000   -0.07712    0.00302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    2.215367   25.054167    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.843625   25.964455    ( 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  11:35:29  -2.35   +inf  -629.560754    3      1      
iter:   2  11:37:53  -3.16  -3.06  -629.824094    3      1      
iter:   3  11:40:18  -3.64  -2.41  -629.555782    3      1      
iter:   4  11:42:44  -4.15  -3.48  -629.556980    3      1      
iter:   5  11:45:09  -4.17  -3.47  -629.555101    3      1      
iter:   6  11:47:35  -4.33  -3.60  -629.553861    3      1      
iter:   7  11:49:59  -5.03  -3.97  -629.554212    2      1      
iter:   8  11:52:21  -5.06  -3.93  -629.552468    2      1      
