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

User:   hao@node061.cluster
Date:   Thu Dec  2 09:54:06 2021
Arch:   x86_64
Pid:    54883
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: 148.73 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       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    1.549883   24.780957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.817423   25.857847    ( 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  09:57:46  +0.95   +inf  -760.574715    2      1      
iter:   2  10:00:19  +0.14  -0.94  -719.792499    34     1      
iter:   3  10:02:54  +0.52  -0.99  -731.927930    38     1      
iter:   4  10:05:28  +0.12  -1.06  -668.941398    36     1      
iter:   5  10:08:02  -0.50  -1.23  -640.849512    3      1      
iter:   6  10:10:36  -0.81  -1.33  -631.116031    33     1      
iter:   7  10:13:10  -1.12  -1.43  -631.320168    4      1      
iter:   8  10:15:43  -1.28  -1.44  -630.131297    4      1      
iter:   9  10:18:17  -1.32  -1.50  -632.750426    3      1      
iter:  10  10:20:51  -1.21  -1.54  -630.799924    36     1      
iter:  11  10:23:25  -1.53  -1.72  -631.747148    3      1      
iter:  12  10:26:00  -1.62  -1.79  -633.804390    35     1      
iter:  13  10:28:34  -2.07  -1.72  -630.377693    4      1      
iter:  14  10:31:07  -2.29  -2.03  -630.904961    3      1      
iter:  15  10:33:43  -2.27  -1.99  -630.564235    4      1      
iter:  16  10:36:17  -2.57  -2.13  -630.196089    4      1      
iter:  17  10:38:50  -2.49  -2.20  -629.869460    3      1      
iter:  18  10:41:22  -2.76  -2.44  -629.881290    3      1      
iter:  19  10:43:57  -2.71  -2.44  -629.849541    3      1      
iter:  20  10:46:30  -3.38  -2.59  -629.827635    3      1      
iter:  21  10:49:04  -3.57  -2.57  -629.818516    3      1      
iter:  22  10:51:37  -3.61  -2.71  -629.807478    3      1      
iter:  23  10:53:43  -3.75  -2.84  -629.813485    3      1      
iter:  24  10:55:41  -3.82  -2.89  -629.806369    3      1      
iter:  25  10:57:39  -4.40  -3.22  -629.805881    3      1      
iter:  26  10:59:36  -4.48  -3.26  -629.806941    3      1      
iter:  27  11:01:33  -4.77  -3.33  -629.804693    3      1      
iter:  28  11:03:30  -5.00  -3.32  -629.805368    2      1      
iter:  29  11:05:27  -5.27  -3.37  -629.805365    3      1      
iter:  30  11:07:25  -5.33  -3.44  -629.804606    2      1      
iter:  31  11:09:23  -5.32  -3.37  -629.804881    2      1      
iter:  32  11:11:20  -5.55  -3.52  -629.804988    2      1      
iter:  33  11:13:16  -5.44  -3.63  -629.806533    2      1      
iter:  34  11:15:14  -5.72  -3.95  -629.806617    2      1      
iter:  35  11:17:12  -6.42  -3.99  -629.805985    2      1      
iter:  36  11:19:09  -6.30  -4.10  -629.806517    2      1      
iter:  37  11:21:06  -6.31  -4.11  -629.806035    2      1      
iter:  38  11:23:04  -6.77  -4.43  -629.805987    2      1      
iter:  39  11:25:01  -6.94  -4.47  -629.805965    2      1      
iter:  40  11:26:59  -7.04  -4.63  -629.806071    2      1      
iter:  41  11:28:57  -7.24  -4.76  -629.805991    2      1      
iter:  42  11:30:54  -7.70  -5.03  -629.806026    2      1      

Converged after 42 iterations.

Dipole moment: (-59.243500, -43.800470, 0.074919) |e|*Ang

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

Kinetic:       +211.912906
Potential:     -419.106167
External:        +0.000000
XC:            -434.408115
Entropy (-ST):   -1.302260
Local:          +12.446480
--------------------------
Free energy:   -630.457155
Extrapolated:  -629.806026

Fermi level: -4.78795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.70749    0.06868
  0   316     -4.65981    0.04829
  0   317     -4.58164    0.02505
  0   318     -4.54082    0.01731

  1   315     -4.89085    0.32744
  1   316     -4.88226    0.31988
  1   317     -4.83412    0.27263
  1   318     -4.80012    0.23573



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.77189
  1 Mo    0.00000   -0.00721   -3.09208
  2 Mo    0.00000   -0.00008    2.37082
  3 O     2.47641    0.00112   -0.42898
  4 O    -2.47641    0.00112   -0.42898
  5 O    -0.00000    0.00355    2.37654
  6 O     0.00000   -0.00075   -3.05409
  7 Mo    0.00000   -0.19266    0.14710
  8 Mo   -0.00000    0.00073   -0.72794
  9 O     2.62454    0.02488   -0.21520
 10 O    -2.62454    0.02488   -0.21520
 11 O    -0.00000    0.00690    2.33822
 12 O    -0.00000    0.01531    0.01526
 13 Mo    0.00000   -0.02393   -0.01499
 14 Mo   -0.00000    0.02385   -0.00100
 15 O     0.00947    0.00269    0.02025
 16 O    -0.00947    0.00269    0.02025
 17 O     0.00000   -0.01131    0.08593
 18 O    -0.00000    0.00321    0.02269
 19 Mo    0.00000    0.00630    0.01198
 20 Mo   -0.00000    0.12514   -0.05529
 21 O    -0.08216    0.04738    0.09421
 22 O     0.08216    0.04738    0.09421
 23 O     0.00000   -0.03622    0.00543
 24 O     0.00000   -0.00265    0.77015
 25 Mo   -0.00000    0.00116   -3.09268
 26 Mo    0.00000   -0.00334    2.36271
 27 O     2.47536   -0.00086   -0.42917
 28 O    -2.47536   -0.00086   -0.42917
 29 O    -0.00000    0.00986    2.37022
 30 O     0.00000   -0.00738   -3.01951
 31 Mo   -0.00000    0.20822    0.14674
 32 Mo    0.00000   -0.01337   -0.58556
 33 O     2.62458   -0.02058   -0.21593
 34 O    -2.62458   -0.02058   -0.21593
 35 O    -0.00000    0.06648    2.30391
 36 O     0.00000   -0.00892    0.03052
 37 Mo   -0.00000    0.01607    0.00155
 38 Mo    0.00000   -0.00781    0.00324
 39 O    -0.00359   -0.00419    0.01332
 40 O     0.00359   -0.00419    0.01332
 41 O    -0.00000    0.01480   -0.01692
 42 O     0.00000   -0.00046   -0.00013
 43 Mo    0.00000   -0.02636   -0.02652
 44 Mo    0.00000    0.00145   -0.01894
 45 O     0.01495    0.00278   -0.01739
 46 O    -0.01495    0.00278   -0.01739
 47 O     0.00000   -0.01280    0.02172
 48 O    -0.00000    0.00324    0.76935
 49 Mo    0.00000   -0.00071   -3.08426
 50 Mo   -0.00000    0.00315    2.36401
 51 O     2.46456    0.00012   -0.43057
 52 O    -2.46456    0.00012   -0.43057
 53 O     0.00000   -0.00361    2.36976
 54 O    -0.00000    0.00605   -3.02163
 55 Mo   -0.00000    0.00200    0.38570
 56 Mo   -0.00000    0.00926   -0.59457
 57 O     2.60836    0.00309   -0.24379
 58 O    -2.60836    0.00309   -0.24379
 59 O     0.00000   -0.06180    2.31705
 60 O     0.00000   -0.01652    0.01992
 61 Mo    0.00000   -0.01615    0.00325
 62 Mo    0.00000   -0.02987   -0.00223
 63 O     0.00548   -0.01582    0.00050
 64 O    -0.00548   -0.01582    0.00050
 65 O    -0.00000    0.01218   -0.03014
 66 O    -0.00000    0.00195    0.02107
 67 Mo   -0.00000    0.01572   -0.01690
 68 Mo    0.00000   -0.04245    0.07100
 69 O     0.00353    0.00255    0.01912
 70 O    -0.00353    0.00255    0.01912
 71 O     0.00000   -0.02655    0.00046
 72 N     0.00000   -0.07124   -0.45976
 73 N     0.00000   -0.04920    0.25577

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo       Mo             
                ON     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    1.549280   24.774785    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.817778   25.861780    ( 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  11:46:13  -3.23   +inf  -630.023389    4      1      
iter:   2  11:48:39  -2.45  -2.48  -633.786339    36     1      
iter:   3  11:51:05  -2.86  -1.79  -629.921552    4      1      
iter:   4  11:53:30  -3.17  -2.54  -629.817208    4      1      
iter:   5  11:55:56  -3.86  -3.24  -629.808299    3      1      
iter:   6  11:58:23  -4.00  -3.65  -629.804554    3      1      
iter:   7  12:00:51  -4.27  -3.74  -629.802917    3      1      
iter:   8  12:03:18  -4.50  -3.56  -629.805376    2      1      
iter:   9  12:05:44  -4.90  -3.67  -629.802393    3      1      
iter:  10  12:08:11  -5.22  -3.57  -629.803038    3      1      
iter:  11  12:10:39  -5.26  -3.72  -629.803581    3      1      
iter:  12  12:13:04  -5.38  -4.12  -629.803338    2      1      
iter:  13  12:15:30  -5.52  -4.26  -629.803671    2      1      
iter:  14  12:17:54  -5.76  -4.13  -629.802928    2      1      
iter:  15  12:20:16  -6.02  -4.32  -629.803080    2      1      
iter:  16  12:22:36  -6.20  -4.35  -629.803283    2      1      
iter:  17  12:24:55  -6.39  -4.39  -629.802940    3      1      
iter:  18  12:27:13  -6.49  -4.37  -629.803087    2      1      
iter:  19  12:29:32  -6.78  -4.69  -629.803113    2      1      
iter:  20  12:31:51  -7.09  -4.86  -629.803210    2      1      
iter:  21  12:34:11  -7.47  -4.97  -629.803183    2      1      

Converged after 21 iterations.

Dipole moment: (-59.243511, -43.788188, 0.059706) |e|*Ang

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

Kinetic:       +210.480794
Potential:     -417.976917
External:        +0.000000
XC:            -434.103530
Entropy (-ST):   -1.302786
Local:          +12.447862
--------------------------
Free energy:   -630.454576
Extrapolated:  -629.803183

Fermi level: -4.80259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72202    0.06862
  0   316     -4.67442    0.04828
  0   317     -4.59612    0.02502
  0   318     -4.55527    0.01728

  1   315     -4.90540    0.32735
  1   316     -4.89699    0.31995
  1   317     -4.84852    0.27238
  1   318     -4.81490    0.23588



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.77025
  1 Mo    0.00000   -0.00726   -3.09210
  2 Mo    0.00000   -0.00008    2.37107
  3 O     2.47724    0.00112   -0.42861
  4 O    -2.47724    0.00112   -0.42861
  5 O    -0.00000    0.00355    2.37723
  6 O     0.00000   -0.00072   -3.05683
  7 Mo    0.00000   -0.19262    0.14713
  8 Mo   -0.00000    0.00073   -0.72743
  9 O     2.62608    0.02478   -0.21540
 10 O    -2.62608    0.02478   -0.21540
 11 O    -0.00000    0.00688    2.33861
 12 O    -0.00000    0.01530    0.01376
 13 Mo    0.00000   -0.02323   -0.01306
 14 Mo   -0.00000    0.02390   -0.00025
 15 O     0.00977    0.00228    0.02007
 16 O    -0.00977    0.00228    0.02007
 17 O     0.00000   -0.01025    0.07020
 18 O    -0.00000    0.00321    0.02310
 19 Mo    0.00000    0.00650    0.01636
 20 Mo   -0.00000    0.12941    0.00236
 21 O    -0.07784    0.04214    0.08378
 22 O     0.07784    0.04214    0.08378
 23 O     0.00000   -0.03684   -0.00267
 24 O     0.00000   -0.00272    0.76853
 25 Mo   -0.00000    0.00123   -3.09269
 26 Mo    0.00000   -0.00333    2.36284
 27 O     2.47619   -0.00087   -0.42880
 28 O    -2.47619   -0.00087   -0.42880
 29 O    -0.00000    0.00984    2.37112
 30 O     0.00000   -0.00749   -3.02215
 31 Mo   -0.00000    0.20817    0.14679
 32 Mo    0.00000   -0.01342   -0.58544
 33 O     2.62611   -0.02048   -0.21614
 34 O    -2.62611   -0.02048   -0.21614
 35 O    -0.00000    0.06651    2.30566
 36 O     0.00000   -0.00888    0.02903
 37 Mo   -0.00000    0.01505    0.00373
 38 Mo    0.00000   -0.00773    0.00415
 39 O    -0.00328   -0.00380    0.01313
 40 O     0.00328   -0.00380    0.01313
 41 O    -0.00000    0.01659   -0.01394
 42 O     0.00000    0.00072   -0.00203
 43 Mo    0.00000   -0.02600   -0.02236
 44 Mo    0.00000   -0.00403   -0.01355
 45 O     0.02184    0.00898   -0.02991
 46 O    -0.02184    0.00898   -0.02991
 47 O     0.00000   -0.00914    0.01918
 48 O    -0.00000    0.00330    0.76774
 49 Mo    0.00000   -0.00073   -3.08421
 50 Mo   -0.00000    0.00314    2.36413
 51 O     2.46539    0.00012   -0.43018
 52 O    -2.46539    0.00012   -0.43018
 53 O     0.00000   -0.00359    2.37067
 54 O    -0.00000    0.00614   -3.02425
 55 Mo   -0.00000    0.00202    0.38567
 56 Mo   -0.00000    0.00932   -0.59448
 57 O     2.60991    0.00309   -0.24401
 58 O    -2.60991    0.00309   -0.24401
 59 O     0.00000   -0.06183    2.31885
 60 O     0.00000   -0.01650    0.01845
 61 Mo    0.00000   -0.01609    0.00250
 62 Mo    0.00000   -0.03001   -0.00193
 63 O     0.00606   -0.01576    0.00091
 64 O    -0.00606   -0.01576    0.00091
 65 O    -0.00000    0.01056   -0.02707
 66 O    -0.00000    0.00095    0.01989
 67 Mo   -0.00000    0.01488   -0.00878
 68 Mo    0.00000   -0.04101    0.07309
 69 O     0.00235    0.00289    0.01515
 70 O    -0.00235    0.00289    0.01515
 71 O     0.00000   -0.02937   -0.00178
 72 N    -0.00000    0.23441    0.76791
 73 N     0.00000   -0.35067   -1.01821

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    1.550536   24.778256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.816867   25.857559    ( 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  13:13:03  -3.42   +inf  -629.951791    4      1      
iter:   2  13:15:27  -2.56  -2.53  -632.946531    4      1      
iter:   3  13:17:52  -2.97  -1.85  -629.820078    3      1      
iter:   4  13:20:19  -3.70  -3.02  -629.820978    3      1      
iter:   5  13:22:48  -4.18  -3.20  -629.812684    3      1      
iter:   6  13:25:14  -4.29  -3.59  -629.810134    3      1      
iter:   7  13:27:39  -4.30  -3.62  -629.809509    3      1      
iter:   8  13:30:03  -4.61  -3.59  -629.807742    3      1      
iter:   9  13:32:28  -5.03  -3.97  -629.807904    2      1      
iter:  10  13:34:54  -5.19  -3.90  -629.806496    2      1      
iter:  11  13:37:21  -5.72  -3.95  -629.806839    2      1      
iter:  12  13:39:46  -5.76  -4.26  -629.806857    2      1      
iter:  13  13:42:10  -5.88  -4.17  -629.806690    3      1      
iter:  14  13:44:34  -6.03  -4.37  -629.806920    2      1      
iter:  15  13:46:59  -6.29  -4.54  -629.807009    2      1      
iter:  16  13:49:25  -6.55  -4.56  -629.806787    2      1      
iter:  17  13:51:46  -6.89  -4.83  -629.806993    2      1      
iter:  18  13:54:07  -7.13  -4.67  -629.806814    2      1      
iter:  19  13:56:27  -7.56  -5.07  -629.806802    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243425, -43.796992, 0.071103) |e|*Ang

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

Kinetic:       +211.769303
Potential:     -419.009666
External:        +0.000000
XC:            -434.365548
Entropy (-ST):   -1.302448
Local:          +12.450332
--------------------------
Free energy:   -630.458026
Extrapolated:  -629.806802

Fermi level: -4.79158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71104    0.06864
  0   316     -4.66359    0.04835
  0   317     -4.58527    0.02505
  0   318     -4.54446    0.01731

  1   315     -4.89456    0.32750
  1   316     -4.88584    0.31983
  1   317     -4.83765    0.27253
  1   318     -4.80390    0.23589



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76898
  1 Mo    0.00000   -0.00720   -3.09225
  2 Mo    0.00000   -0.00008    2.37052
  3 O     2.47729    0.00114   -0.42888
  4 O    -2.47729    0.00114   -0.42888
  5 O    -0.00000    0.00354    2.37777
  6 O     0.00000   -0.00075   -3.05659
  7 Mo    0.00000   -0.19257    0.14693
  8 Mo   -0.00000    0.00073   -0.72805
  9 O     2.62636    0.02486   -0.21513
 10 O    -2.62636    0.02486   -0.21513
 11 O    -0.00000    0.00688    2.33914
 12 O    -0.00000    0.01537    0.01424
 13 Mo    0.00000   -0.02346   -0.01472
 14 Mo   -0.00000    0.02387   -0.00152
 15 O     0.00964    0.00258    0.02011
 16 O    -0.00964    0.00258    0.02011
 17 O     0.00000   -0.01182    0.07933
 18 O    -0.00000    0.00315    0.02157
 19 Mo    0.00000    0.00595    0.01600
 20 Mo   -0.00000    0.12866   -0.03601
 21 O    -0.08089    0.04627    0.09576
 22 O     0.08089    0.04627    0.09576
 23 O     0.00000   -0.03613    0.00821
 24 O     0.00000   -0.00269    0.76722
 25 Mo   -0.00000    0.00116   -3.09284
 26 Mo    0.00000   -0.00334    2.36239
 27 O     2.47625   -0.00088   -0.42907
 28 O    -2.47625   -0.00088   -0.42907
 29 O    -0.00000    0.00985    2.37153
 30 O     0.00000   -0.00743   -3.02189
 31 Mo   -0.00000    0.20812    0.14656
 32 Mo    0.00000   -0.01342   -0.58594
 33 O     2.62640   -0.02056   -0.21585
 34 O    -2.62640   -0.02056   -0.21585
 35 O    -0.00000    0.06643    2.30557
 36 O     0.00000   -0.00887    0.02930
 37 Mo   -0.00000    0.01534    0.00228
 38 Mo    0.00000   -0.00789    0.00319
 39 O    -0.00345   -0.00411    0.01313
 40 O     0.00345   -0.00411    0.01313
 41 O    -0.00000    0.01578   -0.01664
 42 O     0.00000    0.00008   -0.00077
 43 Mo    0.00000   -0.02586   -0.02255
 44 Mo    0.00000    0.00065   -0.01670
 45 O     0.01646    0.00434   -0.01643
 46 O    -0.01646    0.00434   -0.01643
 47 O     0.00000   -0.01192    0.02662
 48 O    -0.00000    0.00327    0.76644
 49 Mo    0.00000   -0.00072   -3.08441
 50 Mo   -0.00000    0.00315    2.36370
 51 O     2.46545    0.00012   -0.43046
 52 O    -2.46545    0.00012   -0.43046
 53 O     0.00000   -0.00358    2.37105
 54 O    -0.00000    0.00611   -3.02401
 55 Mo   -0.00000    0.00201    0.38545
 56 Mo   -0.00000    0.00930   -0.59484
 57 O     2.61020    0.00309   -0.24372
 58 O    -2.61020    0.00309   -0.24372
 59 O     0.00000   -0.06176    2.31875
 60 O     0.00000   -0.01665    0.01858
 61 Mo    0.00000   -0.01613    0.00325
 62 Mo    0.00000   -0.02979   -0.00234
 63 O     0.00595   -0.01577    0.00058
 64 O    -0.00595   -0.01577    0.00058
 65 O    -0.00000    0.01148   -0.02951
 66 O    -0.00000    0.00156    0.02055
 67 Mo   -0.00000    0.01539   -0.01235
 68 Mo    0.00000   -0.04238    0.07421
 69 O     0.00216    0.00253    0.02131
 70 O    -0.00216    0.00253    0.02131
 71 O     0.00000   -0.02750    0.00531
 72 N     0.00000   -0.01162   -0.20732
 73 N     0.00000   -0.10070    0.03311

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    1.550863   24.776050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.816308   25.857854    ( 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  14:30:11  -4.39   +inf  -629.836697    3      1      
iter:   2  14:32:37  -3.36  -2.94  -630.318816    3      1      
iter:   3  14:35:03  -3.69  -2.22  -629.812050    3      1      
iter:   4  14:37:29  -4.22  -3.28  -629.808256    3      1      
iter:   5  14:39:55  -4.83  -3.92  -629.806967    3      1      
iter:   6  14:42:22  -5.03  -4.21  -629.806610    3      1      
iter:   7  14:44:49  -5.35  -4.21  -629.806562    3      1      
iter:   8  14:47:16  -5.65  -4.16  -629.806825    2      1      
iter:   9  14:49:42  -5.97  -4.46  -629.806874    2      1      
iter:  10  14:52:06  -6.17  -4.58  -629.807021    2      1      
iter:  11  14:54:31  -6.57  -4.71  -629.807054    2      1      
iter:  12  14:56:59  -6.89  -4.60  -629.806762    2      1      
iter:  13  14:59:29  -6.85  -4.52  -629.806977    2      1      
iter:  14  15:01:54  -7.09  -4.98  -629.806887    2      1      
iter:  15  15:04:18  -7.15  -4.96  -629.806954    2      1      
iter:  16  15:06:42  -7.33  -5.36  -629.806942    2      1      
iter:  17  15:09:08  -7.70  -5.40  -629.806957    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243429, -43.794032, 0.067304) |e|*Ang

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

Kinetic:       +211.442553
Potential:     -418.752532
External:        +0.000000
XC:            -434.294834
Entropy (-ST):   -1.302494
Local:          +12.449102
--------------------------
Free energy:   -630.458204
Extrapolated:  -629.806957

Fermi level: -4.79529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71481    0.06867
  0   316     -4.66712    0.04828
  0   317     -4.58891    0.02504
  0   318     -4.54813    0.01730

  1   315     -4.89818    0.32743
  1   316     -4.88966    0.31993
  1   317     -4.84134    0.27250
  1   318     -4.80754    0.23582



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76973
  1 Mo    0.00000   -0.00722   -3.09205
  2 Mo    0.00000   -0.00008    2.37069
  3 O     2.47720    0.00112   -0.42875
  4 O    -2.47720    0.00112   -0.42875
  5 O    -0.00000    0.00354    2.37742
  6 O     0.00000   -0.00073   -3.05703
  7 Mo    0.00000   -0.19260    0.14718
  8 Mo   -0.00000    0.00074   -0.72769
  9 O     2.62628    0.02484   -0.21527
 10 O    -2.62628    0.02484   -0.21527
 11 O    -0.00000    0.00688    2.33898
 12 O    -0.00000    0.01535    0.01406
 13 Mo    0.00000   -0.02334   -0.01385
 14 Mo   -0.00000    0.02391   -0.00075
 15 O     0.00972    0.00241    0.02028
 16 O    -0.00972    0.00241    0.02028
 17 O     0.00000   -0.01218    0.07575
 18 O    -0.00000    0.00321    0.02268
 19 Mo    0.00000    0.00578    0.01421
 20 Mo   -0.00000    0.13201   -0.02783
 21 O    -0.07921    0.04466    0.08917
 22 O     0.07921    0.04466    0.08917
 23 O     0.00000   -0.03640    0.00374
 24 O     0.00000   -0.00269    0.76799
 25 Mo   -0.00000    0.00119   -3.09264
 26 Mo    0.00000   -0.00333    2.36252
 27 O     2.47616   -0.00087   -0.42894
 28 O    -2.47616   -0.00087   -0.42894
 29 O    -0.00000    0.00986    2.37127
 30 O     0.00000   -0.00744   -3.02237
 31 Mo   -0.00000    0.20815    0.14683
 32 Mo    0.00000   -0.01339   -0.58553
 33 O     2.62633   -0.02053   -0.21599
 34 O    -2.62633   -0.02053   -0.21599
 35 O    -0.00000    0.06650    2.30563
 36 O     0.00000   -0.00891    0.02940
 37 Mo   -0.00000    0.01501    0.00350
 38 Mo    0.00000   -0.00780    0.00380
 39 O    -0.00337   -0.00393    0.01330
 40 O     0.00337   -0.00393    0.01330
 41 O    -0.00000    0.01603   -0.01496
 42 O     0.00000    0.00029   -0.00131
 43 Mo    0.00000   -0.02568   -0.02428
 44 Mo    0.00000   -0.00114   -0.01714
 45 O     0.01933    0.00631   -0.02423
 46 O    -0.01933    0.00631   -0.02423
 47 O     0.00000   -0.01081    0.02314
 48 O    -0.00000    0.00327    0.76722
 49 Mo    0.00000   -0.00074   -3.08420
 50 Mo   -0.00000    0.00313    2.36382
 51 O     2.46535    0.00012   -0.43032
 52 O    -2.46535    0.00012   -0.43032
 53 O     0.00000   -0.00359    2.37077
 54 O    -0.00000    0.00611   -3.02447
 55 Mo   -0.00000    0.00201    0.38572
 56 Mo   -0.00000    0.00927   -0.59441
 57 O     2.61012    0.00308   -0.24389
 58 O    -2.61012    0.00308   -0.24389
 59 O     0.00000   -0.06181    2.31880
 60 O     0.00000   -0.01669    0.01864
 61 Mo    0.00000   -0.01611    0.00319
 62 Mo    0.00000   -0.02994   -0.00193
 63 O     0.00605   -0.01578    0.00097
 64 O    -0.00605   -0.01578    0.00097
 65 O    -0.00000    0.01147   -0.02780
 66 O    -0.00000    0.00134    0.02024
 67 Mo   -0.00000    0.01530   -0.01263
 68 Mo    0.00000   -0.04183    0.07179
 69 O     0.00260    0.00270    0.01746
 70 O    -0.00260    0.00270    0.01746
 71 O     0.00000   -0.02823    0.00186
 72 N    -0.00000    0.05452    0.08522
 73 N     0.00000   -0.16837   -0.26922

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    1.551292   24.776518    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.815868   25.856657    ( 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  15:39:51  -4.68   +inf  -629.811383    3      1      
iter:   2  15:42:17  -3.85  -3.18  -629.990033    3      1      
iter:   3  15:44:42  -4.21  -2.50  -629.807245    3      1      
iter:   4  15:47:07  -4.76  -3.49  -629.807645    3      1      
iter:   5  15:49:33  -5.40  -4.08  -629.807761    3      1      
iter:   6  15:51:59  -5.37  -4.25  -629.807577    3      1      
iter:   7  15:54:25  -5.68  -4.22  -629.807678    2      1      
iter:   8  15:56:51  -5.95  -4.22  -629.807302    2      1      
iter:   9  15:59:17  -6.33  -4.75  -629.807314    2      1      
iter:  10  16:01:41  -6.55  -4.77  -629.807131    2      1      
iter:  11  16:04:06  -7.06  -4.71  -629.807376    2      1      
iter:  12  16:06:29  -6.96  -4.57  -629.807204    2      1      
iter:  13  16:08:46  -7.21  -5.05  -629.807218    2      1      
iter:  14  16:11:00  -7.44  -5.12  -629.807268    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243405, -43.795612, 0.069666) |e|*Ang

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

Kinetic:       +211.744913
Potential:     -418.995049
External:        +0.000000
XC:            -434.356001
Entropy (-ST):   -1.302328
Local:          +12.450033
--------------------------
Free energy:   -630.458432
Extrapolated:  -629.807268

Fermi level: -4.79310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71265    0.06868
  0   316     -4.66483    0.04824
  0   317     -4.58672    0.02504
  0   318     -4.54590    0.01730

  1   315     -4.89593    0.32737
  1   316     -4.88754    0.32000
  1   317     -4.83923    0.27258
  1   318     -4.80527    0.23572



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76956
  1 Mo    0.00000   -0.00720   -3.09226
  2 Mo    0.00000   -0.00008    2.37014
  3 O     2.47698    0.00112   -0.42900
  4 O    -2.47698    0.00112   -0.42900
  5 O    -0.00000    0.00354    2.37730
  6 O     0.00000   -0.00074   -3.05692
  7 Mo    0.00000   -0.19265    0.14664
  8 Mo   -0.00000    0.00074   -0.72814
  9 O     2.62619    0.02483   -0.21533
 10 O    -2.62619    0.02483   -0.21533
 11 O    -0.00000    0.00688    2.33921
 12 O    -0.00000    0.01536    0.01413
 13 Mo    0.00000   -0.02334   -0.01487
 14 Mo   -0.00000    0.02389   -0.00145
 15 O     0.00970    0.00253    0.01984
 16 O    -0.00970    0.00253    0.01984
 17 O     0.00000   -0.01274    0.07645
 18 O    -0.00000    0.00320    0.02218
 19 Mo    0.00000    0.00537    0.01425
 20 Mo   -0.00000    0.13253   -0.03417
 21 O    -0.07978    0.04567    0.09258
 22 O     0.07978    0.04567    0.09258
 23 O     0.00000   -0.03628    0.00560
 24 O     0.00000   -0.00269    0.76781
 25 Mo   -0.00000    0.00117   -3.09286
 26 Mo    0.00000   -0.00333    2.36202
 27 O     2.47594   -0.00087   -0.42919
 28 O    -2.47594   -0.00087   -0.42919
 29 O    -0.00000    0.00985    2.37112
 30 O     0.00000   -0.00737   -3.02224
 31 Mo   -0.00000    0.20820    0.14627
 32 Mo    0.00000   -0.01338   -0.58603
 33 O     2.62624   -0.02052   -0.21604
 34 O    -2.62624   -0.02052   -0.21604
 35 O    -0.00000    0.06654    2.30561
 36 O     0.00000   -0.00888    0.02943
 37 Mo   -0.00000    0.01497    0.00266
 38 Mo    0.00000   -0.00789    0.00309
 39 O    -0.00341   -0.00406    0.01285
 40 O     0.00341   -0.00406    0.01285
 41 O    -0.00000    0.01601   -0.01643
 42 O     0.00000    0.00011   -0.00075
 43 Mo    0.00000   -0.02544   -0.02429
 44 Mo    0.00000    0.00005   -0.01657
 45 O     0.01816    0.00522   -0.02084
 46 O    -0.01816    0.00522   -0.02084
 47 O     0.00000   -0.01146    0.02478
 48 O    -0.00000    0.00328    0.76704
 49 Mo    0.00000   -0.00074   -3.08441
 50 Mo   -0.00000    0.00313    2.36332
 51 O     2.46512    0.00012   -0.43057
 52 O    -2.46512    0.00012   -0.43057
 53 O     0.00000   -0.00358    2.37061
 54 O    -0.00000    0.00605   -3.02434
 55 Mo   -0.00000    0.00201    0.38518
 56 Mo   -0.00000    0.00925   -0.59485
 57 O     2.61004    0.00307   -0.24395
 58 O    -2.61004    0.00307   -0.24395
 59 O     0.00000   -0.06185    2.31875
 60 O     0.00000   -0.01676    0.01861
 61 Mo    0.00000   -0.01611    0.00295
 62 Mo    0.00000   -0.02983   -0.00250
 63 O     0.00615   -0.01578    0.00058
 64 O    -0.00615   -0.01578    0.00058
 65 O    -0.00000    0.01153   -0.02917
 66 O    -0.00000    0.00152    0.02059
 67 Mo   -0.00000    0.01541   -0.01324
 68 Mo    0.00000   -0.04230    0.07368
 69 O     0.00275    0.00264    0.01933
 70 O    -0.00275    0.00264    0.01933
 71 O     0.00000   -0.02779    0.00357
 72 N     0.00000   -0.00129   -0.13697
 73 N     0.00000   -0.10768   -0.01944

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    1.551740   24.774967    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.815073   25.856270    ( 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  16:46:07  -4.88   +inf  -629.806310    3      1      
iter:   2  16:48:28  -4.43  -3.49  -629.860192    2      1      
iter:   3  16:50:49  -4.66  -2.81  -629.807517    3      1      
iter:   4  16:53:11  -5.38  -4.04  -629.807614    3      1      
iter:   5  16:55:31  -5.63  -4.44  -629.807183    3      1      
iter:   6  16:57:51  -5.89  -4.39  -629.807379    3      1      
iter:   7  17:00:13  -6.21  -4.69  -629.807276    2      1      
iter:   8  17:02:34  -6.65  -4.56  -629.807432    2      1      
iter:   9  17:04:57  -7.05  -5.07  -629.807472    2      1      
iter:  10  17:07:18  -7.22  -5.12  -629.807346    2      1      
iter:  11  17:09:38  -7.36  -4.71  -629.807480    2      1      
iter:  12  17:11:59  -7.55  -5.21  -629.807421    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243429, -43.794482, 0.067991) |e|*Ang

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

Kinetic:       +211.617648
Potential:     -418.891720
External:        +0.000000
XC:            -434.330970
Entropy (-ST):   -1.302533
Local:          +12.448887
--------------------------
Free energy:   -630.458688
Extrapolated:  -629.807421

Fermi level: -4.79449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71392    0.06862
  0   316     -4.66648    0.04834
  0   317     -4.58814    0.02504
  0   318     -4.54728    0.01730

  1   315     -4.89743    0.32746
  1   316     -4.88878    0.31986
  1   317     -4.84052    0.27248
  1   318     -4.80685    0.23594



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76962
  1 Mo    0.00000   -0.00721   -3.09176
  2 Mo    0.00000   -0.00007    2.37150
  3 O     2.47753    0.00111   -0.42850
  4 O    -2.47753    0.00111   -0.42850
  5 O    -0.00000    0.00354    2.37780
  6 O     0.00000   -0.00073   -3.05640
  7 Mo    0.00000   -0.19260    0.14706
  8 Mo   -0.00000    0.00074   -0.72778
  9 O     2.62623    0.02485   -0.21531
 10 O    -2.62623    0.02485   -0.21531
 11 O    -0.00000    0.00688    2.33898
 12 O    -0.00000    0.01538    0.01408
 13 Mo    0.00000   -0.02305   -0.01415
 14 Mo   -0.00000    0.02392   -0.00110
 15 O     0.00968    0.00238    0.01995
 16 O    -0.00968    0.00238    0.01995
 17 O     0.00000   -0.01327    0.07413
 18 O    -0.00000    0.00323    0.02267
 19 Mo    0.00000    0.00580    0.01393
 20 Mo   -0.00000    0.13525   -0.03127
 21 O    -0.07895    0.04462    0.08958
 22 O     0.07895    0.04462    0.08958
 23 O     0.00000   -0.03632    0.00482
 24 O     0.00000   -0.00268    0.76789
 25 Mo   -0.00000    0.00119   -3.09236
 26 Mo    0.00000   -0.00333    2.36333
 27 O     2.47649   -0.00086   -0.42868
 28 O    -2.47649   -0.00086   -0.42868
 29 O    -0.00000    0.00988    2.37160
 30 O     0.00000   -0.00745   -3.02175
 31 Mo   -0.00000    0.20814    0.14670
 32 Mo    0.00000   -0.01339   -0.58572
 33 O     2.62629   -0.02053   -0.21601
 34 O    -2.62629   -0.02053   -0.21601
 35 O    -0.00000    0.06649    2.30569
 36 O     0.00000   -0.00887    0.02937
 37 Mo   -0.00000    0.01451    0.00372
 38 Mo    0.00000   -0.00791    0.00349
 39 O    -0.00342   -0.00390    0.01292
 40 O     0.00342   -0.00390    0.01292
 41 O    -0.00000    0.01608   -0.01505
 42 O     0.00000    0.00021   -0.00136
 43 Mo    0.00000   -0.02588   -0.02454
 44 Mo    0.00000   -0.00068   -0.01790
 45 O     0.01971    0.00657   -0.02455
 46 O    -0.01971    0.00657   -0.02455
 47 O     0.00000   -0.01096    0.02383
 48 O    -0.00000    0.00326    0.76713
 49 Mo    0.00000   -0.00075   -3.08394
 50 Mo   -0.00000    0.00312    2.36463
 51 O     2.46568    0.00012   -0.43008
 52 O    -2.46568    0.00012   -0.43008
 53 O     0.00000   -0.00360    2.37108
 54 O    -0.00000    0.00613   -3.02385
 55 Mo   -0.00000    0.00201    0.38557
 56 Mo   -0.00000    0.00925   -0.59449
 57 O     2.61008    0.00307   -0.24392
 58 O    -2.61008    0.00307   -0.24392
 59 O     0.00000   -0.06181    2.31883
 60 O     0.00000   -0.01687    0.01848
 61 Mo    0.00000   -0.01611    0.00304
 62 Mo    0.00000   -0.02983   -0.00222
 63 O     0.00594   -0.01578    0.00057
 64 O    -0.00594   -0.01578    0.00057
 65 O    -0.00000    0.01172   -0.02760
 66 O    -0.00000    0.00143    0.02016
 67 Mo   -0.00000    0.01542   -0.01287
 68 Mo    0.00000   -0.04192    0.07171
 69 O     0.00247    0.00266    0.01759
 70 O    -0.00247    0.00266    0.01759
 71 O     0.00000   -0.02823    0.00253
 72 N    -0.00000    0.01658   -0.02929
 73 N     0.00000   -0.12672   -0.11918

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    1.556937   24.767267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.806537   25.846560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:35  -3.07   +inf  -629.868384    4      1      
iter:   2  17:30:56  -2.94  -2.73  -630.900340    4      1      
iter:   3  17:33:17  -3.31  -2.09  -629.825725    3      1      
iter:   4  17:35:39  -3.86  -2.88  -629.814049    3      1      
iter:   5  17:38:02  -4.38  -3.46  -629.810773    3      1      
iter:   6  17:40:25  -4.24  -3.79  -629.808932    3      1      
iter:   7  17:42:46  -4.58  -3.69  -629.809390    2      1      
iter:   8  17:45:08  -4.90  -3.69  -629.808053    2      1      
iter:   9  17:47:29  -5.23  -4.06  -629.807932    2      1      
iter:  10  17:49:51  -5.46  -4.14  -629.807039    2      1      
iter:  11  17:52:14  -6.12  -4.09  -629.807840    2      1      
iter:  12  17:54:36  -6.02  -4.12  -629.807310    2      1      
iter:  13  17:56:57  -6.10  -4.36  -629.807289    2      1      
iter:  14  17:59:16  -6.38  -4.50  -629.807576    2      1      
iter:  15  18:01:36  -6.63  -4.54  -629.807634    2      1      
iter:  16  18:03:58  -6.67  -4.52  -629.807497    2      1      
iter:  17  18:06:21  -6.94  -4.84  -629.807403    2      1      
iter:  18  18:08:44  -7.46  -5.19  -629.807374    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243463, -43.796232, 0.071239) |e|*Ang

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

Kinetic:       +212.514935
Potential:     -419.597814
External:        +0.000000
XC:            -434.521498
Entropy (-ST):   -1.302416
Local:          +12.448211
--------------------------
Free energy:   -630.458582
Extrapolated:  -629.807374

Fermi level: -4.79158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71107    0.06865
  0   316     -4.66353    0.04833
  0   317     -4.58522    0.02504
  0   318     -4.54449    0.01732

  1   315     -4.89455    0.32749
  1   316     -4.88594    0.31992
  1   317     -4.83765    0.27253
  1   318     -4.80389    0.23588



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76908
  1 Mo    0.00000   -0.00712   -3.09231
  2 Mo    0.00000   -0.00006    2.37025
  3 O     2.47727    0.00113   -0.42888
  4 O    -2.47727    0.00113   -0.42888
  5 O    -0.00000    0.00350    2.37757
  6 O     0.00000   -0.00074   -3.05663
  7 Mo    0.00000   -0.19262    0.14720
  8 Mo   -0.00000    0.00078   -0.72765
  9 O     2.62621    0.02489   -0.21507
 10 O    -2.62621    0.02489   -0.21507
 11 O    -0.00000    0.00687    2.33921
 12 O    -0.00000    0.01554    0.01393
 13 Mo    0.00000   -0.02121   -0.01493
 14 Mo   -0.00000    0.02401   -0.00133
 15 O     0.00952    0.00228    0.01991
 16 O    -0.00952    0.00228    0.01991
 17 O     0.00000   -0.02001    0.06054
 18 O    -0.00000    0.00327    0.02222
 19 Mo    0.00000    0.00433    0.01473
 20 Mo   -0.00000    0.15671   -0.04154
 21 O    -0.07662    0.04361    0.09557
 22 O     0.07662    0.04361    0.09557
 23 O     0.00000   -0.03569    0.01008
 24 O     0.00000   -0.00268    0.76732
 25 Mo   -0.00000    0.00114   -3.09292
 26 Mo    0.00000   -0.00335    2.36212
 27 O     2.47624   -0.00088   -0.42906
 28 O    -2.47624   -0.00088   -0.42906
 29 O    -0.00000    0.00991    2.37160
 30 O     0.00000   -0.00738   -3.02197
 31 Mo   -0.00000    0.20813    0.14681
 32 Mo    0.00000   -0.01338   -0.58578
 33 O     2.62633   -0.02052   -0.21569
 34 O    -2.62633   -0.02052   -0.21569
 35 O    -0.00000    0.06650    2.30562
 36 O     0.00000   -0.00872    0.02951
 37 Mo   -0.00000    0.01126    0.00607
 38 Mo    0.00000   -0.00798    0.00336
 39 O    -0.00373   -0.00378    0.01261
 40 O     0.00373   -0.00378    0.01261
 41 O    -0.00000    0.01723   -0.01747
 42 O     0.00000    0.00028   -0.00107
 43 Mo    0.00000   -0.02528   -0.02322
 44 Mo    0.00000    0.00083   -0.01739
 45 O     0.02208    0.00910   -0.02242
 46 O    -0.02208    0.00910   -0.02242
 47 O     0.00000   -0.01243    0.02750
 48 O    -0.00000    0.00328    0.76663
 49 Mo    0.00000   -0.00083   -3.08449
 50 Mo   -0.00000    0.00312    2.36342
 51 O     2.46541    0.00012   -0.43045
 52 O    -2.46541    0.00012   -0.43045
 53 O     0.00000   -0.00356    2.37084
 54 O    -0.00000    0.00609   -3.02405
 55 Mo   -0.00000    0.00201    0.38572
 56 Mo   -0.00000    0.00914   -0.59388
 57 O     2.61014    0.00302   -0.24368
 58 O    -2.61014    0.00302   -0.24368
 59 O     0.00000   -0.06181    2.31866
 60 O     0.00000   -0.01785    0.01781
 61 Mo    0.00000   -0.01606    0.00309
 62 Mo    0.00000   -0.02982   -0.00217
 63 O     0.00603   -0.01577    0.00051
 64 O    -0.00603   -0.01577    0.00051
 65 O    -0.00000    0.01254   -0.02801
 66 O    -0.00000    0.00151    0.02012
 67 Mo   -0.00000    0.01590   -0.01234
 68 Mo    0.00000   -0.04222    0.07626
 69 O     0.00234    0.00245    0.02136
 70 O    -0.00234    0.00245    0.02136
 71 O     0.00000   -0.02767    0.00585
 72 N     0.00000   -0.21283   -0.63478
 73 N    -0.00000    0.04075    0.57114

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    1.557900   24.760417    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.802603   25.844535    ( 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  18:28:11  -3.63   +inf  -629.843523    3      1      
iter:   2  18:30:32  -3.28  -2.91  -630.370314    3      1      
iter:   3  18:32:55  -3.65  -2.20  -629.818976    3      1      
iter:   4  18:35:17  -4.12  -3.13  -629.811268    3      1      
iter:   5  18:37:39  -4.71  -3.81  -629.809424    3      1      
iter:   6  18:39:59  -4.80  -3.99  -629.808927    3      1      
iter:   7  18:42:21  -5.09  -4.03  -629.808798    3      1      
iter:   8  18:44:44  -5.38  -3.96  -629.809216    2      1      
iter:   9  18:47:06  -5.80  -4.31  -629.809245    2      1      
iter:  10  18:49:27  -5.90  -4.32  -629.809362    2      1      
iter:  11  18:51:50  -6.21  -4.38  -629.809664    2      1      
iter:  12  18:54:11  -6.59  -4.35  -629.809199    2      1      
iter:  13  18:56:31  -6.55  -4.50  -629.809435    2      1      
iter:  14  18:58:52  -6.79  -4.68  -629.809241    2      1      
iter:  15  19:01:15  -6.82  -4.69  -629.809292    2      1      
iter:  16  19:03:37  -6.82  -4.85  -629.809268    2      1      
iter:  17  19:05:58  -7.21  -4.76  -629.809289    2      1      
iter:  18  19:08:18  -7.44  -4.89  -629.809423    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243469, -43.789659, 0.063241) |e|*Ang

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

Kinetic:       +212.010057
Potential:     -419.196563
External:        +0.000000
XC:            -434.418160
Entropy (-ST):   -1.302517
Local:          +12.446501
--------------------------
Free energy:   -630.460681
Extrapolated:  -629.809423

Fermi level: -4.79945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71906    0.06871
  0   316     -4.67107    0.04820
  0   317     -4.59296    0.02501
  0   318     -4.55235    0.01732

  1   315     -4.90227    0.32737
  1   316     -4.89404    0.32013
  1   317     -4.84548    0.27249
  1   318     -4.81161    0.23571



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77006
  1 Mo    0.00000   -0.00712   -3.09266
  2 Mo    0.00000   -0.00005    2.36995
  3 O     2.47666    0.00113   -0.42903
  4 O    -2.47666    0.00113   -0.42903
  5 O    -0.00000    0.00349    2.37668
  6 O     0.00000   -0.00072   -3.05758
  7 Mo    0.00000   -0.19261    0.14670
  8 Mo   -0.00000    0.00079   -0.72789
  9 O     2.62614    0.02486   -0.21561
 10 O    -2.62614    0.02486   -0.21561
 11 O    -0.00000    0.00686    2.33880
 12 O    -0.00000    0.01555    0.01333
 13 Mo    0.00000   -0.02020   -0.01368
 14 Mo   -0.00000    0.02407   -0.00033
 15 O     0.00983    0.00200    0.01997
 16 O    -0.00983    0.00200    0.01997
 17 O     0.00000   -0.02205    0.04679
 18 O    -0.00000    0.00339    0.02329
 19 Mo    0.00000    0.00417    0.01407
 20 Mo   -0.00000    0.16720   -0.02128
 21 O    -0.07343    0.03993    0.08689
 22 O     0.07343    0.03993    0.08689
 23 O     0.00000   -0.03615    0.00286
 24 O     0.00000   -0.00270    0.76833
 25 Mo   -0.00000    0.00117   -3.09327
 26 Mo    0.00000   -0.00336    2.36173
 27 O     2.47564   -0.00087   -0.42921
 28 O    -2.47564   -0.00087   -0.42921
 29 O    -0.00000    0.00994    2.37084
 30 O     0.00000   -0.00741   -3.02295
 31 Mo   -0.00000    0.20810    0.14631
 32 Mo    0.00000   -0.01333   -0.58609
 33 O     2.62629   -0.02047   -0.21621
 34 O    -2.62629   -0.02047   -0.21621
 35 O    -0.00000    0.06655    2.30574
 36 O     0.00000   -0.00854    0.02926
 37 Mo   -0.00000    0.00953    0.00869
 38 Mo    0.00000   -0.00790    0.00401
 39 O    -0.00348   -0.00349    0.01263
 40 O     0.00348   -0.00349    0.01263
 41 O    -0.00000    0.01812   -0.01561
 42 O     0.00000    0.00088   -0.00218
 43 Mo    0.00000   -0.02529   -0.02383
 44 Mo    0.00000   -0.00241   -0.01676
 45 O     0.02735    0.01361   -0.03435
 46 O    -0.02735    0.01361   -0.03435
 47 O     0.00000   -0.01084    0.02243
 48 O    -0.00000    0.00330    0.76766
 49 Mo    0.00000   -0.00088   -3.08480
 50 Mo   -0.00000    0.00313    2.36303
 51 O     2.46481    0.00012   -0.43059
 52 O    -2.46481    0.00012   -0.43059
 53 O     0.00000   -0.00356    2.37001
 54 O    -0.00000    0.00613   -3.02502
 55 Mo   -0.00000    0.00201    0.38519
 56 Mo   -0.00000    0.00907   -0.59398
 57 O     2.61008    0.00300   -0.24419
 58 O    -2.61008    0.00300   -0.24419
 59 O     0.00000   -0.06185    2.31877
 60 O     0.00000   -0.01830    0.01732
 61 Mo    0.00000   -0.01597    0.00265
 62 Mo    0.00000   -0.02998   -0.00183
 63 O     0.00635   -0.01577    0.00096
 64 O    -0.00635   -0.01577    0.00096
 65 O    -0.00000    0.01236   -0.02569
 66 O    -0.00000    0.00098    0.01939
 67 Mo   -0.00000    0.01569   -0.01059
 68 Mo    0.00000   -0.04128    0.07459
 69 O     0.00251    0.00271    0.01709
 70 O    -0.00251    0.00271    0.01709
 71 O     0.00000   -0.02871    0.00102
 72 N     0.00000   -0.11266   -0.20251
 73 N     0.00000   -0.07963    0.08404

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    1.556660   24.757633    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.802529   25.846067    ( 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  19:20:15  -3.99   +inf  -629.828702    3      1      
iter:   2  19:22:35  -3.74  -3.03  -629.903054    4      1      
iter:   3  19:24:55  -3.90  -2.60  -629.858195    3      1      
iter:   4  19:27:18  -4.38  -2.81  -629.811342    3      1      
iter:   5  19:29:40  -4.73  -3.76  -629.808698    3      1      
iter:   6  19:32:02  -4.76  -3.76  -629.808467    3      1      
iter:   7  19:34:24  -5.05  -3.95  -629.808209    3      1      
iter:   8  19:36:46  -5.32  -3.86  -629.808981    2      1      
iter:   9  19:39:07  -5.97  -4.35  -629.808646    3      1      
iter:  10  19:41:30  -6.01  -4.16  -629.808849    2      1      
iter:  11  19:43:54  -6.24  -4.48  -629.809118    2      1      
iter:  12  19:46:16  -6.33  -4.35  -629.808620    2      1      
iter:  13  19:48:37  -6.51  -4.50  -629.808890    2      1      
iter:  14  19:50:59  -6.78  -4.75  -629.808775    2      1      
iter:  15  19:53:22  -6.91  -4.81  -629.808876    2      1      
iter:  16  19:55:44  -7.23  -4.94  -629.808801    2      1      
iter:  17  19:58:07  -7.58  -4.97  -629.808804    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243496, -43.784435, 0.056107) |e|*Ang

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

Kinetic:       +211.301760
Potential:     -418.628601
External:        +0.000000
XC:            -434.277452
Entropy (-ST):   -1.302976
Local:          +12.446977
--------------------------
Free energy:   -630.460292
Extrapolated:  -629.808804

Fermi level: -4.80582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72518    0.06859
  0   316     -4.67781    0.04834
  0   317     -4.59933    0.02501
  0   318     -4.55867    0.01731

  1   315     -4.90879    0.32749
  1   316     -4.90017    0.31991
  1   317     -4.85163    0.27226
  1   318     -4.81834    0.23612



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77031
  1 Mo    0.00000   -0.00714   -3.09184
  2 Mo    0.00000   -0.00005    2.37142
  3 O     2.47746    0.00113   -0.42858
  4 O    -2.47746    0.00113   -0.42858
  5 O    -0.00000    0.00349    2.37706
  6 O     0.00000   -0.00072   -3.05671
  7 Mo    0.00000   -0.19261    0.14722
  8 Mo   -0.00000    0.00078   -0.72706
  9 O     2.62608    0.02481   -0.21546
 10 O    -2.62608    0.02481   -0.21546
 11 O    -0.00000    0.00686    2.33850
 12 O    -0.00000    0.01554    0.01318
 13 Mo    0.00000   -0.01959   -0.01221
 14 Mo   -0.00000    0.02407    0.00022
 15 O     0.00982    0.00182    0.01965
 16 O    -0.00982    0.00182    0.01965
 17 O     0.00000   -0.02091    0.04022
 18 O    -0.00000    0.00340    0.02348
 19 Mo    0.00000    0.00475    0.01616
 20 Mo   -0.00000    0.16604    0.00332
 21 O    -0.07205    0.03714    0.08241
 22 O     0.07205    0.03714    0.08241
 23 O     0.00000   -0.03646   -0.00183
 24 O     0.00000   -0.00272    0.76857
 25 Mo   -0.00000    0.00120   -3.09244
 26 Mo    0.00000   -0.00334    2.36316
 27 O     2.47644   -0.00088   -0.42875
 28 O    -2.47644   -0.00088   -0.42875
 29 O    -0.00000    0.00993    2.37130
 30 O     0.00000   -0.00748   -3.02199
 31 Mo   -0.00000    0.20810    0.14684
 32 Mo    0.00000   -0.01336   -0.58554
 33 O     2.62622   -0.02042   -0.21608
 34 O    -2.62622   -0.02042   -0.21608
 35 O    -0.00000    0.06651    2.30575
 36 O     0.00000   -0.00834    0.02896
 37 Mo   -0.00000    0.00894    0.00992
 38 Mo    0.00000   -0.00800    0.00501
 39 O    -0.00350   -0.00331    0.01234
 40 O     0.00350   -0.00331    0.01234
 41 O    -0.00000    0.01863   -0.01393
 42 O     0.00000    0.00117   -0.00325
 43 Mo    0.00000   -0.02550   -0.02186
 44 Mo    0.00000   -0.00502   -0.01600
 45 O     0.02953    0.01660   -0.03900
 46 O    -0.02953    0.01660   -0.03900
 47 O     0.00000   -0.00895    0.01955
 48 O    -0.00000    0.00332    0.76790
 49 Mo    0.00000   -0.00088   -3.08396
 50 Mo   -0.00000    0.00312    2.36445
 51 O     2.46561    0.00012   -0.43014
 52 O    -2.46561    0.00012   -0.43014
 53 O     0.00000   -0.00356    2.37048
 54 O    -0.00000    0.00619   -3.02405
 55 Mo   -0.00000    0.00203    0.38562
 56 Mo   -0.00000    0.00912   -0.59349
 57 O     2.61002    0.00301   -0.24401
 58 O    -2.61002    0.00301   -0.24401
 59 O     0.00000   -0.06182    2.31883
 60 O     0.00000   -0.01839    0.01713
 61 Mo    0.00000   -0.01592    0.00237
 62 Mo    0.00000   -0.02987   -0.00112
 63 O     0.00624   -0.01575    0.00070
 64 O    -0.00624   -0.01575    0.00070
 65 O    -0.00000    0.01173   -0.02419
 66 O    -0.00000    0.00070    0.01869
 67 Mo   -0.00000    0.01533   -0.00645
 68 Mo    0.00000   -0.04058    0.07384
 69 O     0.00203    0.00278    0.01582
 70 O    -0.00203    0.00278    0.01582
 71 O     0.00000   -0.03023   -0.00173
 72 N    -0.00000    0.01883    0.33447
 73 N     0.00000   -0.19988   -0.45558

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    1.556328   24.758114    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.801416   25.843515    ( 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  20:04:33  -4.25   +inf  -629.818791    3      1      
iter:   2  20:06:53  -4.00  -3.18  -629.895378    4      1      
iter:   3  20:09:15  -4.20  -2.68  -629.817139    3      1      
iter:   4  20:11:37  -4.70  -3.00  -629.811082    3      1      
iter:   5  20:13:59  -5.18  -3.91  -629.811393    3      1      
iter:   6  20:16:20  -4.99  -3.91  -629.810466    3      1      
iter:   7  20:18:41  -5.36  -4.04  -629.810775    2      1      
iter:   8  20:21:05  -5.63  -3.95  -629.810138    2      1      
iter:   9  20:23:27  -5.84  -4.29  -629.809886    2      1      
iter:  10  20:25:48  -6.61  -4.65  -629.810106    2      1      
iter:  11  20:28:09  -6.49  -4.36  -629.809679    2      1      
iter:  12  20:30:24  -6.46  -4.53  -629.809857    2      1      
iter:  13  20:32:39  -6.78  -4.91  -629.809785    2      1      
iter:  14  20:34:54  -6.95  -4.79  -629.809791    2      1      
iter:  15  20:37:10  -7.46  -5.00  -629.809810    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243458, -43.787771, 0.060382) |e|*Ang

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

Kinetic:       +211.814765
Potential:     -419.037459
External:        +0.000000
XC:            -434.383829
Entropy (-ST):   -1.302802
Local:          +12.448114
--------------------------
Free energy:   -630.461212
Extrapolated:  -629.809810

Fermi level: -4.80190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72132    0.06862
  0   316     -4.67385    0.04833
  0   317     -4.59543    0.02502
  0   318     -4.55482    0.01732

  1   315     -4.90488    0.32751
  1   316     -4.89628    0.31994
  1   317     -4.84779    0.27234
  1   318     -4.81434    0.23603



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76945
  1 Mo    0.00000   -0.00712   -3.09254
  2 Mo    0.00000   -0.00005    2.36988
  3 O     2.47739    0.00113   -0.42899
  4 O    -2.47739    0.00113   -0.42899
  5 O    -0.00000    0.00349    2.37696
  6 O     0.00000   -0.00073   -3.05697
  7 Mo    0.00000   -0.19264    0.14739
  8 Mo   -0.00000    0.00078   -0.72695
  9 O     2.62614    0.02484   -0.21509
 10 O    -2.62614    0.02484   -0.21509
 11 O    -0.00000    0.00686    2.33871
 12 O    -0.00000    0.01555    0.01325
 13 Mo    0.00000   -0.01941   -0.01279
 14 Mo   -0.00000    0.02404   -0.00025
 15 O     0.00967    0.00194    0.01955
 16 O    -0.00967    0.00194    0.01955
 17 O     0.00000   -0.02100    0.04105
 18 O    -0.00000    0.00335    0.02264
 19 Mo    0.00000    0.00474    0.01731
 20 Mo   -0.00000    0.16376   -0.00831
 21 O    -0.07317    0.03850    0.08868
 22 O     0.07317    0.03850    0.08868
 23 O     0.00000   -0.03627    0.00155
 24 O     0.00000   -0.00272    0.76772
 25 Mo   -0.00000    0.00117   -3.09315
 26 Mo    0.00000   -0.00334    2.36168
 27 O     2.47636   -0.00087   -0.42917
 28 O    -2.47636   -0.00087   -0.42917
 29 O    -0.00000    0.00994    2.37116
 30 O     0.00000   -0.00744   -3.02228
 31 Mo   -0.00000    0.20814    0.14700
 32 Mo    0.00000   -0.01336   -0.58530
 33 O     2.62629   -0.02044   -0.21570
 34 O    -2.62629   -0.02044   -0.21570
 35 O    -0.00000    0.06652    2.30565
 36 O     0.00000   -0.00829    0.02890
 37 Mo   -0.00000    0.00882    0.00930
 38 Mo    0.00000   -0.00799    0.00452
 39 O    -0.00364   -0.00343    0.01224
 40 O     0.00364   -0.00343    0.01224
 41 O    -0.00000    0.01858   -0.01597
 42 O     0.00000    0.00095   -0.00271
 43 Mo    0.00000   -0.02564   -0.02087
 44 Mo    0.00000   -0.00280   -0.01621
 45 O     0.02721    0.01495   -0.03220
 46 O    -0.02721    0.01495   -0.03220
 47 O     0.00000   -0.00995    0.02255
 48 O    -0.00000    0.00331    0.76705
 49 Mo    0.00000   -0.00087   -3.08469
 50 Mo   -0.00000    0.00311    2.36297
 51 O     2.46553    0.00012   -0.43054
 52 O    -2.46553    0.00012   -0.43054
 53 O     0.00000   -0.00356    2.37034
 54 O    -0.00000    0.00616   -3.02434
 55 Mo   -0.00000    0.00202    0.38581
 56 Mo   -0.00000    0.00910   -0.59324
 57 O     2.61012    0.00301   -0.24367
 58 O    -2.61012    0.00301   -0.24367
 59 O     0.00000   -0.06182    2.31871
 60 O     0.00000   -0.01843    0.01705
 61 Mo    0.00000   -0.01593    0.00272
 62 Mo    0.00000   -0.02985   -0.00138
 63 O     0.00620   -0.01576    0.00062
 64 O    -0.00620   -0.01576    0.00062
 65 O    -0.00000    0.01166   -0.02619
 66 O    -0.00000    0.00091    0.01891
 67 Mo   -0.00000    0.01549   -0.00655
 68 Mo    0.00000   -0.04124    0.07616
 69 O     0.00176    0.00270    0.01975
 70 O    -0.00176    0.00270    0.01975
 71 O     0.00000   -0.02958    0.00140
 72 N     0.00000   -0.06211   -0.04255
 73 N     0.00000   -0.11299   -0.05736

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    1.556025   24.755938    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.798967   25.840691    ( 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  20:46:30  -4.30   +inf  -629.812362    3      1      
iter:   2  20:48:50  -4.83  -3.61  -629.810553    3      1      
iter:   3  20:51:11  -5.19  -3.41  -629.812877    3      1      
iter:   4  20:53:34  -5.51  -3.68  -629.809898    3      1      
iter:   5  20:55:55  -5.62  -3.76  -629.811105    3      1      
iter:   6  20:58:17  -5.60  -4.10  -629.810621    3      1      
iter:   7  21:00:37  -6.10  -4.40  -629.810708    2      1      
iter:   8  21:02:58  -6.37  -4.34  -629.810465    2      1      
iter:   9  21:05:19  -6.48  -4.53  -629.810361    2      1      
iter:  10  21:07:41  -7.22  -4.93  -629.810409    2      1      
iter:  11  21:10:03  -7.18  -4.91  -629.810246    2      1      
iter:  12  21:12:24  -7.16  -4.71  -629.810370    2      1      
iter:  13  21:14:45  -7.54  -5.25  -629.810336    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243463, -43.788361, 0.060536) |e|*Ang

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

Kinetic:       +212.038211
Potential:     -419.217391
External:        +0.000000
XC:            -434.426587
Entropy (-ST):   -1.302783
Local:          +12.446823
--------------------------
Free energy:   -630.461727
Extrapolated:  -629.810336

Fermi level: -4.80157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72093    0.06859
  0   316     -4.67352    0.04832
  0   317     -4.59510    0.02502
  0   318     -4.55432    0.01729

  1   315     -4.90447    0.32744
  1   316     -4.89597    0.31996
  1   317     -4.84747    0.27234
  1   318     -4.81405    0.23607



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76978
  1 Mo    0.00000   -0.00711   -3.09152
  2 Mo    0.00000   -0.00005    2.37093
  3 O     2.47755    0.00113   -0.42868
  4 O    -2.47755    0.00113   -0.42868
  5 O    -0.00000    0.00349    2.37715
  6 O     0.00000   -0.00073   -3.05650
  7 Mo    0.00000   -0.19261    0.14716
  8 Mo   -0.00000    0.00079   -0.72726
  9 O     2.62597    0.02483   -0.21527
 10 O    -2.62597    0.02483   -0.21527
 11 O    -0.00000    0.00686    2.33850
 12 O    -0.00000    0.01557    0.01323
 13 Mo    0.00000   -0.01875   -0.01262
 14 Mo   -0.00000    0.02405   -0.00008
 15 O     0.00967    0.00187    0.01945
 16 O    -0.00967    0.00187    0.01945
 17 O     0.00000   -0.02155    0.03682
 18 O    -0.00000    0.00338    0.02295
 19 Mo    0.00000    0.00414    0.01512
 20 Mo   -0.00000    0.16521   -0.01479
 21 O    -0.07207    0.03795    0.08672
 22 O     0.07207    0.03795    0.08672
 23 O     0.00000   -0.03620    0.00155
 24 O     0.00000   -0.00272    0.76805
 25 Mo   -0.00000    0.00116   -3.09213
 26 Mo    0.00000   -0.00335    2.36271
 27 O     2.47652   -0.00087   -0.42886
 28 O    -2.47652   -0.00087   -0.42886
 29 O    -0.00000    0.00994    2.37138
 30 O     0.00000   -0.00744   -3.02182
 31 Mo   -0.00000    0.20810    0.14677
 32 Mo    0.00000   -0.01334   -0.58558
 33 O     2.62612   -0.02044   -0.21587
 34 O    -2.62612   -0.02044   -0.21587
 35 O    -0.00000    0.06653    2.30547
 36 O     0.00000   -0.00819    0.02886
 37 Mo   -0.00000    0.00799    0.00983
 38 Mo    0.00000   -0.00805    0.00466
 39 O    -0.00364   -0.00335    0.01211
 40 O     0.00364   -0.00335    0.01211
 41 O    -0.00000    0.01862   -0.01601
 42 O     0.00000    0.00089   -0.00283
 43 Mo    0.00000   -0.02523   -0.02280
 44 Mo    0.00000   -0.00262   -0.01722
 45 O     0.02838    0.01565   -0.03447
 46 O    -0.02838    0.01565   -0.03447
 47 O     0.00000   -0.01019    0.02208
 48 O    -0.00000    0.00331    0.76739
 49 Mo    0.00000   -0.00088   -3.08367
 50 Mo   -0.00000    0.00312    2.36401
 51 O     2.46570    0.00012   -0.43024
 52 O    -2.46570    0.00012   -0.43024
 53 O     0.00000   -0.00356    2.37054
 54 O    -0.00000    0.00616   -3.02389
 55 Mo   -0.00000    0.00202    0.38558
 56 Mo   -0.00000    0.00907   -0.59348
 57 O     2.60994    0.00301   -0.24385
 58 O    -2.60994    0.00301   -0.24385
 59 O     0.00000   -0.06184    2.31851
 60 O     0.00000   -0.01861    0.01695
 61 Mo    0.00000   -0.01592    0.00266
 62 Mo    0.00000   -0.02981   -0.00121
 63 O     0.00621   -0.01577    0.00057
 64 O    -0.00621   -0.01577    0.00057
 65 O    -0.00000    0.01180   -0.02601
 66 O    -0.00000    0.00096    0.01877
 67 Mo   -0.00000    0.01558   -0.00870
 68 Mo    0.00000   -0.04125    0.07475
 69 O     0.00198    0.00270    0.01864
 70 O    -0.00198    0.00270    0.01864
 71 O     0.00000   -0.02932    0.00085
 72 N     0.00000   -0.09367   -0.16680
 73 N     0.00000   -0.08301    0.07881

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    1.553091   24.737366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.781403   25.822556    ( 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  21:26:29  -2.62   +inf  -629.877268    4      1      
iter:   2  21:28:49  -2.84  -2.71  -631.021651    4      1      
iter:   3  21:31:10  -3.24  -2.07  -629.832231    3      1      
iter:   4  21:33:31  -3.79  -2.85  -629.818440    3      1      
iter:   5  21:35:40  -4.22  -3.39  -629.814078    3      1      
iter:   6  21:38:00  -4.11  -3.79  -629.812488    3      1      
iter:   7  21:40:26  -4.57  -3.72  -629.813208    2      1      
iter:   8  21:42:51  -4.86  -3.72  -629.811991    2      1      
iter:   9  21:45:15  -5.15  -4.10  -629.812125    2      1      
iter:  10  21:47:40  -5.32  -4.06  -629.810830    2      1      
iter:  11  21:50:08  -5.95  -3.86  -629.811535    2      1      
iter:  12  21:52:35  -5.95  -4.32  -629.811178    2      1      
iter:  13  21:55:00  -6.02  -4.18  -629.811229    2      1      
iter:  14  21:57:24  -6.23  -4.36  -629.811662    2      1      
iter:  15  21:59:49  -6.49  -4.55  -629.811714    2      1      
iter:  16  22:02:16  -6.71  -4.51  -629.811702    2      1      
iter:  17  22:04:44  -6.82  -4.57  -629.811349    2      1      
iter:  18  22:07:12  -7.47  -4.68  -629.811501    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243595, -43.787149, 0.055639) |e|*Ang

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

Kinetic:       +212.643753
Potential:     -419.683908
External:        +0.000000
XC:            -434.565974
Entropy (-ST):   -1.302992
Local:          +12.446124
--------------------------
Free energy:   -630.462997
Extrapolated:  -629.811501

Fermi level: -4.80676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72614    0.06860
  0   316     -4.67865    0.04831
  0   317     -4.60014    0.02498
  0   318     -4.55955    0.01730

  1   315     -4.90960    0.32738
  1   316     -4.90133    0.32011
  1   317     -4.85262    0.27231
  1   318     -4.81923    0.23606



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.76955
  1 Mo    0.00000   -0.00705   -3.09302
  2 Mo    0.00000   -0.00004    2.37011
  3 O     2.47698    0.00114   -0.42884
  4 O    -2.47698    0.00114   -0.42884
  5 O    -0.00000    0.00346    2.37652
  6 O     0.00000   -0.00073   -3.05690
  7 Mo    0.00000   -0.19263    0.14698
  8 Mo   -0.00000    0.00084   -0.72689
  9 O     2.62569    0.02483   -0.21544
 10 O    -2.62569    0.02483   -0.21544
 11 O    -0.00000    0.00687    2.33813
 12 O    -0.00000    0.01567    0.01203
 13 Mo    0.00000   -0.01313   -0.01004
 14 Mo   -0.00000    0.02408   -0.00029
 15 O     0.00957    0.00135    0.01848
 16 O    -0.00957    0.00135    0.01848
 17 O     0.00000   -0.02454   -0.00154
 18 O    -0.00000    0.00349    0.02287
 19 Mo    0.00000    0.00292    0.01748
 20 Mo   -0.00000    0.17427   -0.00991
 21 O    -0.06446    0.03049    0.08313
 22 O     0.06446    0.03049    0.08313
 23 O     0.00000   -0.03609    0.00254
 24 O     0.00000   -0.00274    0.76785
 25 Mo   -0.00000    0.00113   -3.09365
 26 Mo    0.00000   -0.00336    2.36184
 27 O     2.47597   -0.00089   -0.42901
 28 O    -2.47597   -0.00089   -0.42901
 29 O    -0.00000    0.00998    2.37110
 30 O     0.00000   -0.00742   -3.02224
 31 Mo   -0.00000    0.20810    0.14658
 32 Mo    0.00000   -0.01323   -0.58536
 33 O     2.62590   -0.02040   -0.21599
 34 O    -2.62590   -0.02040   -0.21599
 35 O    -0.00000    0.06654    2.30528
 36 O     0.00000   -0.00719    0.02765
 37 Mo    0.00000    0.00110    0.01482
 38 Mo    0.00000   -0.00824    0.00421
 39 O    -0.00383   -0.00279    0.01100
 40 O     0.00383   -0.00279    0.01100
 41 O    -0.00000    0.02047   -0.01583
 42 O     0.00000    0.00172   -0.00374
 43 Mo    0.00000   -0.02459   -0.01972
 44 Mo    0.00000   -0.00333   -0.01520
 45 O     0.03635    0.02443   -0.04083
 46 O    -0.03635    0.02443   -0.04083
 47 O     0.00000   -0.00969    0.02203
 48 O    -0.00000    0.00335    0.76723
 49 Mo    0.00000   -0.00093   -3.08516
 50 Mo   -0.00000    0.00312    2.36314
 51 O     2.46512    0.00012   -0.43040
 52 O    -2.46512    0.00012   -0.43040
 53 O     0.00000   -0.00354    2.37011
 54 O    -0.00000    0.00616   -3.02428
 55 Mo   -0.00000    0.00202    0.38537
 56 Mo   -0.00000    0.00887   -0.59285
 57 O     2.60980    0.00298   -0.24402
 58 O    -2.60980    0.00298   -0.24402
 59 O     0.00000   -0.06184    2.31826
 60 O     0.00000   -0.02003    0.01529
 61 Mo    0.00000   -0.01569    0.00137
 62 Mo    0.00000   -0.02968   -0.00164
 63 O     0.00669   -0.01577    0.00004
 64 O    -0.00669   -0.01577    0.00004
 65 O    -0.00000    0.01115   -0.02429
 66 O     0.00000    0.00019    0.01782
 67 Mo   -0.00000    0.01551   -0.00408
 68 Mo    0.00000   -0.04066    0.07782
 69 O     0.00197    0.00278    0.01881
 70 O    -0.00197    0.00278    0.01881
 71 O     0.00000   -0.02991    0.00113
 72 N     0.00000   -0.19478   -0.48671
 73 N    -0.00000    0.08386    0.41837

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    1.550055   24.737525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.781801   25.822795    ( 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  22:32:09  -4.56   +inf  -629.811910    3      1      
iter:   2  22:34:34  -5.15  -4.06  -629.814057    3      1      
iter:   3  22:36:59  -5.46  -3.73  -629.811478    2      1      
iter:   4  22:39:23  -5.81  -3.92  -629.812427    2      1      
iter:   5  22:41:48  -6.00  -4.20  -629.811857    3      1      
iter:   6  22:44:14  -5.93  -4.36  -629.812007    3      1      
iter:   7  22:46:38  -6.19  -4.67  -629.811926    2      1      
iter:   8  22:48:59  -6.54  -4.56  -629.812164    2      1      
iter:   9  22:51:19  -6.79  -4.64  -629.812081    2      1      
iter:  10  22:53:43  -7.26  -5.10  -629.812072    1      1      
iter:  11  22:56:09  -7.37  -5.15  -629.812184    2      1      
iter:  12  22:58:33  -7.50  -4.78  -629.812070    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243517, -43.786892, 0.054079) |e|*Ang

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

Kinetic:       +212.568860
Potential:     -419.634453
External:        +0.000000
XC:            -434.542726
Entropy (-ST):   -1.303041
Local:          +12.447770
--------------------------
Free energy:   -630.463590
Extrapolated:  -629.812070

Fermi level: -4.80806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72748    0.06862
  0   316     -4.67995    0.04830
  0   317     -4.60147    0.02499
  0   318     -4.56100    0.01732

  1   315     -4.91101    0.32747
  1   316     -4.90258    0.32007
  1   317     -4.85389    0.27227
  1   318     -4.82057    0.23610



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.76992
  1 Mo    0.00000   -0.00707   -3.09269
  2 Mo    0.00000   -0.00004    2.37051
  3 O     2.47722    0.00113   -0.42874
  4 O    -2.47722    0.00113   -0.42874
  5 O    -0.00000    0.00348    2.37663
  6 O     0.00000   -0.00072   -3.05698
  7 Mo    0.00000   -0.19259    0.14736
  8 Mo   -0.00000    0.00082   -0.72664
  9 O     2.62590    0.02481   -0.21526
 10 O    -2.62590    0.02481   -0.21526
 11 O    -0.00000    0.00686    2.33854
 12 O    -0.00000    0.01560    0.01234
 13 Mo    0.00000   -0.01329   -0.00799
 14 Mo   -0.00000    0.02402    0.00082
 15 O     0.00965    0.00129    0.01920
 16 O    -0.00965    0.00129    0.01920
 17 O     0.00000   -0.02180   -0.00086
 18 O    -0.00000    0.00353    0.02425
 19 Mo    0.00000    0.00304    0.01531
 20 Mo   -0.00000    0.16438   -0.00907
 21 O    -0.06466    0.03063    0.07731
 22 O     0.06466    0.03063    0.07731
 23 O     0.00000   -0.03589   -0.00054
 24 O     0.00000   -0.00274    0.76825
 25 Mo   -0.00000    0.00113   -3.09331
 26 Mo    0.00000   -0.00336    2.36223
 27 O     2.47621   -0.00088   -0.42891
 28 O    -2.47621   -0.00088   -0.42891
 29 O    -0.00000    0.00998    2.37111
 30 O     0.00000   -0.00747   -3.02229
 31 Mo   -0.00000    0.20809    0.14694
 32 Mo    0.00000   -0.01319   -0.58488
 33 O     2.62609   -0.02040   -0.21585
 34 O    -2.62609   -0.02040   -0.21585
 35 O    -0.00000    0.06655    2.30600
 36 O     0.00000   -0.00688    0.02792
 37 Mo    0.00000    0.00194    0.01556
 38 Mo    0.00000   -0.00814    0.00517
 39 O    -0.00372   -0.00277    0.01185
 40 O     0.00372   -0.00277    0.01185
 41 O    -0.00000    0.01986   -0.01348
 42 O     0.00000    0.00153   -0.00379
 43 Mo    0.00000   -0.02434   -0.02149
 44 Mo    0.00000   -0.00548   -0.01734
 45 O     0.03490    0.02353   -0.04317
 46 O    -0.03490    0.02353   -0.04317
 47 O     0.00000   -0.00916    0.02001
 48 O    -0.00000    0.00334    0.76759
 49 Mo    0.00000   -0.00090   -3.08483
 50 Mo   -0.00000    0.00312    2.36352
 51 O     2.46537    0.00012   -0.43029
 52 O    -2.46537    0.00012   -0.43029
 53 O     0.00000   -0.00358    2.37019
 54 O    -0.00000    0.00619   -3.02435
 55 Mo   -0.00000    0.00201    0.38574
 56 Mo   -0.00000    0.00886   -0.59257
 57 O     2.60998    0.00299   -0.24383
 58 O    -2.60998    0.00299   -0.24383
 59 O     0.00000   -0.06185    2.31904
 60 O     0.00000   -0.02004    0.01593
 61 Mo    0.00000   -0.01568    0.00227
 62 Mo    0.00000   -0.02972   -0.00076
 63 O     0.00646   -0.01576    0.00084
 64 O    -0.00646   -0.01576    0.00084
 65 O    -0.00000    0.01116   -0.02252
 66 O     0.00000    0.00026    0.01783
 67 Mo   -0.00000    0.01530   -0.00496
 68 Mo    0.00000   -0.03970    0.07304
 69 O     0.00185    0.00267    0.01666
 70 O    -0.00185    0.00267    0.01666
 71 O     0.00000   -0.03032   -0.00089
 72 N     0.00000   -0.16908   -0.37148
 73 N    -0.00000    0.03541    0.34208

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    1.543310   24.731705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.777297   25.818863    ( 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  23:21:35  -3.61   +inf  -629.822013    3      1      
iter:   2  23:24:02  -3.87  -3.25  -629.906909    3      1      
iter:   3  23:26:26  -4.19  -2.57  -629.816747    3      1      
iter:   4  23:28:51  -4.64  -3.41  -629.813680    3      1      
iter:   5  23:31:19  -5.18  -4.14  -629.812728    3      1      
iter:   6  23:33:47  -5.17  -4.03  -629.812898    3      1      
iter:   7  23:36:11  -5.47  -4.30  -629.812770    2      1      
iter:   8  23:38:32  -5.80  -4.19  -629.813069    2      1      
iter:   9  23:40:54  -6.05  -4.57  -629.813190    2      1      
iter:  10  23:43:15  -6.18  -4.61  -629.813299    2      1      
iter:  11  23:45:29  -6.59  -4.41  -629.813281    2      1      
iter:  12  23:47:41  -6.61  -4.56  -629.812674    2      1      
iter:  13  23:49:48  -6.91  -4.24  -629.813117    2      1      
iter:  14  23:51:55  -7.61  -5.09  -629.813074    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243528, -43.784820, 0.047830) |e|*Ang

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

Kinetic:       +212.273379
Potential:     -419.395966
External:        +0.000000
XC:            -434.485178
Entropy (-ST):   -1.303332
Local:          +12.446357
--------------------------
Free energy:   -630.464739
Extrapolated:  -629.813074

Fermi level: -4.81392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73324    0.06857
  0   316     -4.68590    0.04834
  0   317     -4.60727    0.02498
  0   318     -4.56686    0.01732

  1   315     -4.91692    0.32751
  1   316     -4.90841    0.32004
  1   317     -4.85963    0.27214
  1   318     -4.82655    0.23624



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.77027
  1 Mo    0.00000   -0.00710   -3.09263
  2 Mo    0.00000   -0.00006    2.37084
  3 O     2.47727    0.00113   -0.42867
  4 O    -2.47727    0.00113   -0.42867
  5 O    -0.00000    0.00349    2.37628
  6 O     0.00000   -0.00073   -3.05716
  7 Mo    0.00000   -0.19263    0.14750
  8 Mo   -0.00000    0.00081   -0.72625
  9 O     2.62588    0.02471   -0.21558
 10 O    -2.62588    0.02471   -0.21558
 11 O    -0.00000    0.00687    2.33789
 12 O    -0.00000    0.01553    0.01171
 13 Mo    0.00000   -0.01102   -0.00525
 14 Mo   -0.00000    0.02400    0.00143
 15 O     0.00965    0.00110    0.01885
 16 O    -0.00965    0.00110    0.01885
 17 O     0.00000   -0.01759   -0.01581
 18 O    -0.00000    0.00351    0.02451
 19 Mo    0.00000    0.00321    0.01644
 20 Mo   -0.00000    0.15049    0.00060
 21 O    -0.06115    0.02615    0.07082
 22 O     0.06115    0.02615    0.07082
 23 O     0.00000   -0.03618   -0.00459
 24 O     0.00000   -0.00276    0.76863
 25 Mo   -0.00000    0.00114   -3.09327
 26 Mo    0.00000   -0.00334    2.36251
 27 O     2.47625   -0.00088   -0.42885
 28 O    -2.47625   -0.00088   -0.42885
 29 O    -0.00000    0.00997    2.37088
 30 O     0.00000   -0.00750   -3.02244
 31 Mo   -0.00000    0.20813    0.14712
 32 Mo    0.00000   -0.01314   -0.58440
 33 O     2.62606   -0.02034   -0.21621
 34 O    -2.62606   -0.02034   -0.21621
 35 O    -0.00000    0.06655    2.30555
 36 O     0.00000   -0.00627    0.02688
 37 Mo    0.00000    0.00024    0.01692
 38 Mo    0.00000   -0.00828    0.00556
 39 O    -0.00364   -0.00252    0.01162
 40 O     0.00364   -0.00252    0.01162
 41 O    -0.00000    0.02002   -0.01202
 42 O     0.00000    0.00176   -0.00463
 43 Mo    0.00000   -0.02417   -0.01991
 44 Mo    0.00000   -0.00714   -0.01660
 45 O     0.03787    0.02730   -0.04761
 46 O    -0.03787    0.02730   -0.04761
 47 O     0.00000   -0.00761    0.01727
 48 O    -0.00000    0.00336    0.76794
 49 Mo    0.00000   -0.00085   -3.08474
 50 Mo   -0.00000    0.00311    2.36380
 51 O     2.46542    0.00012   -0.43021
 52 O    -2.46542    0.00012   -0.43021
 53 O     0.00000   -0.00360    2.37008
 54 O    -0.00000    0.00621   -3.02450
 55 Mo   -0.00000    0.00202    0.38585
 56 Mo   -0.00000    0.00885   -0.59250
 57 O     2.60997    0.00303   -0.24419
 58 O    -2.60997    0.00303   -0.24419
 59 O     0.00000   -0.06186    2.31859
 60 O     0.00000   -0.02017    0.01530
 61 Mo    0.00000   -0.01565    0.00211
 62 Mo    0.00000   -0.02958   -0.00046
 63 O     0.00661   -0.01580    0.00072
 64 O    -0.00661   -0.01580    0.00072
 65 O    -0.00000    0.00987   -0.02171
 66 O     0.00000   -0.00008    0.01725
 67 Mo   -0.00000    0.01494   -0.00165
 68 Mo    0.00000   -0.03926    0.07044
 69 O     0.00162    0.00287    0.01527
 70 O    -0.00162    0.00287    0.01527
 71 O     0.00000   -0.03118   -0.00338
 72 N     0.00000   -0.03206   -0.05643
 73 N     0.00000   -0.01509    0.05290

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    1.534867   24.719944    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.765882   25.808580    ( 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  00:08:52  -3.05   +inf  -629.815460    3      1      
iter:   2  00:11:06  -3.87  -3.53  -629.822103    3      1      
iter:   3  00:13:19  -4.32  -3.25  -629.814414    3      1      
iter:   4  00:15:33  -4.82  -3.25  -629.814600    2      1      
iter:   5  00:17:47  -4.87  -3.91  -629.814793    3      1      
iter:   6  00:20:02  -4.99  -3.96  -629.814077    3      1      
iter:   7  00:22:17  -5.66  -4.32  -629.814376    2      1      
iter:   8  00:24:29  -5.70  -4.17  -629.813798    2      1      
iter:   9  00:26:42  -5.77  -4.39  -629.813792    2      1      
iter:  10  00:28:53  -6.43  -4.37  -629.814174    2      1      
iter:  11  00:31:04  -6.31  -4.36  -629.813814    2      1      
iter:  12  00:33:13  -6.46  -4.69  -629.813905    2      1      
iter:  13  00:35:20  -6.99  -5.00  -629.813976    2      1      
iter:  14  00:37:27  -7.23  -4.90  -629.813882    2      1      
iter:  15  00:39:34  -7.28  -5.04  -629.814017    2      1      
iter:  16  00:41:42  -7.82  -4.89  -629.813944    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243595, -43.782866, 0.040481) |e|*Ang

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

Kinetic:       +212.273004
Potential:     -419.391300
External:        +0.000000
XC:            -434.494200
Entropy (-ST):   -1.303559
Local:          +12.450332
--------------------------
Free energy:   -630.465724
Extrapolated:  -629.813944

Fermi level: -4.82117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74042    0.06854
  0   316     -4.69305    0.04830
  0   317     -4.61437    0.02494
  0   318     -4.57391    0.01729

  1   315     -4.92401    0.32739
  1   316     -4.91579    0.32016
  1   317     -4.86681    0.27207
  1   318     -4.83382    0.23626



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77041
  1 Mo    0.00000   -0.00711   -3.09291
  2 Mo    0.00000   -0.00007    2.37029
  3 O     2.47707    0.00114   -0.42866
  4 O    -2.47707    0.00114   -0.42866
  5 O    -0.00000    0.00350    2.37606
  6 O     0.00000   -0.00075   -3.05683
  7 Mo    0.00000   -0.19260    0.14747
  8 Mo   -0.00000    0.00082   -0.72558
  9 O     2.62551    0.02468   -0.21527
 10 O    -2.62551    0.02468   -0.21527
 11 O    -0.00000    0.00688    2.33785
 12 O    -0.00000    0.01547    0.01133
 13 Mo    0.00000   -0.00686   -0.00246
 14 Mo   -0.00000    0.02391    0.00138
 15 O     0.00956    0.00064    0.01787
 16 O    -0.00956    0.00064    0.01787
 17 O     0.00000   -0.01398   -0.04579
 18 O    -0.00000    0.00353    0.02440
 19 Mo    0.00000    0.00272    0.02060
 20 Mo   -0.00000    0.13511    0.01846
 21 O    -0.05679    0.02026    0.06744
 22 O     0.05679    0.02026    0.06744
 23 O     0.00000   -0.03695   -0.00779
 24 O     0.00000   -0.00281    0.76882
 25 Mo   -0.00000    0.00112   -3.09356
 26 Mo    0.00000   -0.00334    2.36191
 27 O     2.47605   -0.00088   -0.42884
 28 O    -2.47605   -0.00088   -0.42884
 29 O    -0.00000    0.00995    2.37081
 30 O     0.00000   -0.00754   -3.02208
 31 Mo   -0.00000    0.20811    0.14710
 32 Mo    0.00000   -0.01304   -0.58367
 33 O     2.62569   -0.02033   -0.21593
 34 O    -2.62569   -0.02033   -0.21593
 35 O    -0.00000    0.06656    2.30583
 36 O     0.00000   -0.00530    0.02614
 37 Mo    0.00000   -0.00372    0.01908
 38 Mo    0.00000   -0.00833    0.00536
 39 O    -0.00366   -0.00206    0.01077
 40 O     0.00366   -0.00206    0.01077
 41 O    -0.00000    0.02101   -0.01167
 42 O    -0.00000    0.00220   -0.00593
 43 Mo    0.00000   -0.02354   -0.01644
 44 Mo    0.00000   -0.00776   -0.01316
 45 O     0.04199    0.03296   -0.05101
 46 O    -0.04199    0.03296   -0.05101
 47 O     0.00000   -0.00652    0.01583
 48 O    -0.00000    0.00340    0.76810
 49 Mo    0.00000   -0.00082   -3.08500
 50 Mo   -0.00000    0.00312    2.36321
 51 O     2.46522    0.00012   -0.43021
 52 O    -2.46522    0.00012   -0.43021
 53 O     0.00000   -0.00360    2.37009
 54 O    -0.00000    0.00624   -3.02413
 55 Mo   -0.00000    0.00202    0.38573
 56 Mo   -0.00000    0.00877   -0.59207
 57 O     2.60967    0.00305   -0.24389
 58 O    -2.60967    0.00305   -0.24389
 59 O     0.00000   -0.06187    2.31891
 60 O     0.00000   -0.02069    0.01494
 61 Mo    0.00000   -0.01553    0.00076
 62 Mo    0.00000   -0.02950   -0.00060
 63 O     0.00680   -0.01580    0.00045
 64 O    -0.00680   -0.01580    0.00045
 65 O    -0.00000    0.00786   -0.02214
 66 O     0.00000   -0.00064    0.01595
 67 Mo   -0.00000    0.01449    0.00381
 68 Mo    0.00000   -0.03703    0.07598
 69 O     0.00112    0.00317    0.01560
 70 O    -0.00112    0.00317    0.01560
 71 O     0.00000   -0.03147   -0.00391
 72 N     0.00000   -0.06610    0.01668
 73 N     0.00000   -0.09744    0.04033

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    1.518752   24.699653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.745576   25.791129    ( 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  00:59:20  -2.56   +inf  -629.836721    3      1      
iter:   2  01:01:44  -3.04  -2.86  -630.493688    4      1      
iter:   3  01:04:09  -3.46  -2.20  -629.815576    3      1      
iter:   4  01:06:36  -4.00  -3.19  -629.815591    3      1      
iter:   5  01:09:03  -4.44  -3.54  -629.813825    3      1      
iter:   6  01:11:28  -4.44  -3.83  -629.813889    3      1      
iter:   7  01:13:54  -5.02  -3.92  -629.814208    3      1      
iter:   8  01:16:20  -5.06  -3.99  -629.813301    2      1      
iter:   9  01:18:47  -5.27  -4.17  -629.815211    2      1      
iter:  10  01:21:12  -5.46  -3.78  -629.813061    3      1      
iter:  11  01:23:38  -5.94  -3.97  -629.813266    3      1      
iter:  12  01:26:03  -6.03  -4.45  -629.813350    2      1      
iter:  13  01:28:28  -6.17  -4.58  -629.813601    2      1      
iter:  14  01:30:52  -6.76  -4.49  -629.813613    2      1      
iter:  15  01:33:18  -6.71  -4.69  -629.813164    2      1      
iter:  16  01:35:44  -6.95  -4.31  -629.813699    2      1      
iter:  17  01:38:11  -7.15  -4.60  -629.813412    2      1      
iter:  18  01:40:36  -7.48  -4.79  -629.813444    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243651, -43.779672, 0.026605) |e|*Ang

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

Kinetic:       +212.277933
Potential:     -419.389909
External:        +0.000000
XC:            -434.502182
Entropy (-ST):   -1.304274
Local:          +12.452852
--------------------------
Free energy:   -630.465581
Extrapolated:  -629.813444

Fermi level: -4.83426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75337    0.06847
  0   316     -4.70630    0.04836
  0   317     -4.62733    0.02491
  0   318     -4.58713    0.01731

  1   315     -4.93723    0.32749
  1   316     -4.92878    0.32007
  1   317     -4.87963    0.27179
  1   318     -4.84719    0.23657



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.77108
  1 Mo    0.00000   -0.00714   -3.09276
  2 Mo    0.00000   -0.00008    2.37097
  3 O     2.47731    0.00115   -0.42839
  4 O    -2.47731    0.00115   -0.42839
  5 O    -0.00000    0.00354    2.37520
  6 O     0.00000   -0.00075   -3.05710
  7 Mo    0.00000   -0.19247    0.14748
  8 Mo   -0.00000    0.00082   -0.72474
  9 O     2.62541    0.02461   -0.21534
 10 O    -2.62541    0.02461   -0.21534
 11 O    -0.00000    0.00691    2.33696
 12 O    -0.00000    0.01535    0.00982
 13 Mo    0.00000    0.00080    0.00544
 14 Mo   -0.00000    0.02368    0.00302
 15 O     0.00932   -0.00027    0.01678
 16 O    -0.00932   -0.00027    0.01678
 17 O     0.00000   -0.00601   -0.09958
 18 O    -0.00000    0.00350    0.02519
 19 Mo    0.00000    0.00256    0.02451
 20 Mo   -0.00000    0.10269    0.03339
 21 O    -0.04803    0.00930    0.05461
 22 O     0.04803    0.00930    0.05461
 23 O     0.00000   -0.03735   -0.01535
 24 O     0.00000   -0.00284    0.76959
 25 Mo   -0.00000    0.00110   -3.09341
 26 Mo    0.00000   -0.00334    2.36244
 27 O     2.47628   -0.00089   -0.42858
 28 O    -2.47628   -0.00089   -0.42858
 29 O    -0.00000    0.00995    2.37016
 30 O     0.00000   -0.00773   -3.02238
 31 Mo   -0.00000    0.20805    0.14708
 32 Mo    0.00000   -0.01295   -0.58263
 33 O     2.62557   -0.02030   -0.21606
 34 O    -2.62557   -0.02030   -0.21606
 35 O    -0.00000    0.06653    2.30582
 36 O     0.00000   -0.00325    0.02374
 37 Mo    0.00000   -0.01048    0.02481
 38 Mo    0.00000   -0.00828    0.00652
 39 O    -0.00372   -0.00117    0.00991
 40 O     0.00372   -0.00117    0.00991
 41 O    -0.00000    0.02193   -0.00801
 42 O    -0.00000    0.00268   -0.00795
 43 Mo    0.00000   -0.02261   -0.01223
 44 Mo    0.00000   -0.01117   -0.01240
 45 O     0.04833    0.04295   -0.05931
 46 O    -0.04833    0.04295   -0.05931
 47 O     0.00000   -0.00408    0.01072
 48 O    -0.00000    0.00343    0.76880
 49 Mo    0.00000   -0.00074   -3.08486
 50 Mo   -0.00000    0.00314    2.36373
 51 O     2.46546    0.00011   -0.42995
 52 O    -2.46546    0.00011   -0.42995
 53 O     0.00000   -0.00366    2.36958
 54 O    -0.00000    0.00639   -3.02447
 55 Mo   -0.00000    0.00199    0.38570
 56 Mo   -0.00000    0.00870   -0.59163
 57 O     2.60968    0.00308   -0.24396
 58 O    -2.60968    0.00308   -0.24396
 59 O     0.00000   -0.06185    2.31898
 60 O     0.00000   -0.02185    0.01342
 61 Mo    0.00000   -0.01524    0.00016
 62 Mo    0.00000   -0.02937    0.00067
 63 O     0.00663   -0.01579    0.00006
 64 O    -0.00663   -0.01579    0.00006
 65 O    -0.00000    0.00495   -0.01976
 66 O     0.00000   -0.00134    0.01366
 67 Mo   -0.00000    0.01332    0.01198
 68 Mo    0.00000   -0.03254    0.07652
 69 O    -0.00005    0.00335    0.01446
 70 O     0.00005    0.00335    0.01446
 71 O     0.00000   -0.03277   -0.00763
 72 N     0.00000    0.00074    0.23545
 73 N     0.00000   -0.13478   -0.05416

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    1.503782   24.679840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.725366   25.773449    ( 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  01:54:17  -2.58   +inf  -629.826308    4      1      
iter:   2  01:56:41  -3.23  -3.01  -630.064403    4      1      
iter:   3  01:59:07  -3.61  -2.42  -629.821349    3      1      
iter:   4  02:01:33  -4.09  -2.94  -629.813272    3      1      
iter:   5  02:03:58  -4.44  -3.54  -629.812714    3      1      
iter:   6  02:06:26  -4.44  -3.88  -629.811791    3      1      
iter:   7  02:08:52  -5.09  -3.97  -629.812525    3      1      
iter:   8  02:11:18  -5.16  -3.87  -629.811387    2      1      
iter:   9  02:13:42  -5.20  -4.23  -629.811289    2      1      
iter:  10  02:16:06  -5.82  -4.14  -629.813207    3      1      
iter:  11  02:18:33  -5.72  -3.72  -629.811181    3      1      
iter:  12  02:20:59  -5.98  -4.37  -629.811455    2      1      
iter:  13  02:23:24  -6.30  -4.66  -629.811533    2      1      
iter:  14  02:25:51  -6.72  -4.57  -629.811627    2      1      
iter:  15  02:28:18  -6.88  -4.68  -629.811485    2      1      
iter:  16  02:30:46  -7.16  -4.94  -629.811730    2      1      
iter:  17  02:33:10  -7.24  -4.51  -629.811406    2      1      
iter:  18  02:35:35  -7.57  -4.89  -629.811473    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243729, -43.777907, 0.014466) |e|*Ang

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

Kinetic:       +212.424869
Potential:     -419.504693
External:        +0.000000
XC:            -434.539388
Entropy (-ST):   -1.304769
Local:          +12.460123
--------------------------
Free energy:   -630.463858
Extrapolated:  -629.811473

Fermi level: -4.84600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.76506    0.06845
  0   316     -4.71791    0.04831
  0   317     -4.63886    0.02487
  0   318     -4.59882    0.01730

  1   315     -4.94887    0.32741
  1   316     -4.94068    0.32021
  1   317     -4.89121    0.27163
  1   318     -4.85899    0.23664



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.77164
  1 Mo    0.00000   -0.00717   -3.09278
  2 Mo    0.00000   -0.00009    2.37067
  3 O     2.47699    0.00116   -0.42830
  4 O    -2.47699    0.00116   -0.42830
  5 O    -0.00000    0.00357    2.37444
  6 O     0.00000   -0.00077   -3.05733
  7 Mo    0.00000   -0.19245    0.14751
  8 Mo   -0.00000    0.00083   -0.72388
  9 O     2.62515    0.02444   -0.21528
 10 O    -2.62515    0.02444   -0.21528
 11 O    -0.00000    0.00691    2.33673
 12 O    -0.00000    0.01525    0.00908
 13 Mo   -0.00000    0.00874    0.01320
 14 Mo   -0.00000    0.02348    0.00455
 15 O     0.00925   -0.00096    0.01596
 16 O    -0.00925   -0.00096    0.01596
 17 O    -0.00000    0.00107   -0.15195
 18 O    -0.00000    0.00342    0.02592
 19 Mo    0.00000    0.00149    0.02689
 20 Mo   -0.00000    0.07497    0.03603
 21 O    -0.03807   -0.00204    0.04187
 22 O     0.03807   -0.00204    0.04187
 23 O     0.00000   -0.03707   -0.02188
 24 O     0.00000   -0.00291    0.77024
 25 Mo   -0.00000    0.00108   -3.09345
 26 Mo    0.00000   -0.00334    2.36203
 27 O     2.47595   -0.00089   -0.42849
 28 O    -2.47595   -0.00089   -0.42849
 29 O    -0.00000    0.00994    2.36973
 30 O     0.00000   -0.00774   -3.02257
 31 Mo   -0.00000    0.20807    0.14711
 32 Mo    0.00000   -0.01274   -0.58151
 33 O     2.62527   -0.02018   -0.21605
 34 O    -2.62527   -0.02018   -0.21605
 35 O    -0.00000    0.06656    2.30604
 36 O     0.00000   -0.00140    0.02203
 37 Mo    0.00000   -0.01742    0.03044
 38 Mo    0.00000   -0.00842    0.00733
 39 O    -0.00366   -0.00045    0.00930
 40 O     0.00366   -0.00045    0.00930
 41 O    -0.00000    0.02315   -0.00539
 42 O    -0.00000    0.00350   -0.00948
 43 Mo    0.00000   -0.02107   -0.00806
 44 Mo    0.00000   -0.01412   -0.00907
 45 O     0.05440    0.05296   -0.06628
 46 O    -0.05440    0.05296   -0.06628
 47 O     0.00000   -0.00184    0.00635
 48 O    -0.00000    0.00349    0.76938
 49 Mo    0.00000   -0.00067   -3.08482
 50 Mo   -0.00000    0.00315    2.36332
 51 O     2.46513    0.00011   -0.42984
 52 O    -2.46513    0.00011   -0.42984
 53 O     0.00000   -0.00370    2.36930
 54 O    -0.00000    0.00637   -3.02467
 55 Mo   -0.00000    0.00198    0.38558
 56 Mo   -0.00000    0.00851   -0.59110
 57 O     2.60946    0.00312   -0.24396
 58 O    -2.60946    0.00312   -0.24396
 59 O     0.00000   -0.06187    2.31918
 60 O     0.00000   -0.02289    0.01251
 61 Mo    0.00000   -0.01504   -0.00047
 62 Mo    0.00000   -0.02909    0.00171
 63 O     0.00704   -0.01583    0.00026
 64 O    -0.00704   -0.01583    0.00026
 65 O     0.00000    0.00185   -0.01761
 66 O     0.00000   -0.00234    0.01199
 67 Mo   -0.00000    0.01243    0.01897
 68 Mo    0.00000   -0.03036    0.07590
 69 O    -0.00073    0.00344    0.01303
 70 O     0.00073    0.00344    0.01303
 71 O     0.00000   -0.03440   -0.01117
 72 N    -0.00000    0.02610    0.30144
 73 N     0.00000   -0.10698   -0.25709

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.489044   24.660428    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.705460   25.756415    ( 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  02:42:20  -2.60   +inf  -629.833330    3      1      
iter:   2  02:44:46  -3.05  -2.86  -630.509256    4      1      
iter:   3  02:47:11  -3.43  -2.19  -629.810790    3      1      
iter:   4  02:49:36  -3.98  -3.14  -629.810269    3      1      
iter:   5  02:52:01  -4.46  -3.51  -629.808352    3      1      
iter:   6  02:54:27  -4.44  -3.87  -629.808140    3      1      
iter:   7  02:56:55  -5.02  -3.92  -629.808751    3      1      
iter:   8  02:59:21  -5.11  -3.92  -629.807793    2      1      
iter:   9  03:01:46  -5.28  -4.24  -629.808580    2      1      
iter:  10  03:04:11  -5.53  -4.05  -629.807309    3      1      
iter:  11  03:06:36  -6.00  -3.90  -629.807665    3      1      
iter:  12  03:09:01  -6.12  -4.49  -629.807679    2      1      
iter:  13  03:11:25  -6.19  -4.49  -629.807863    2      1      
iter:  14  03:13:52  -6.75  -4.62  -629.808013    2      1      
iter:  15  03:16:17  -6.98  -4.61  -629.807814    2      1      
iter:  16  03:18:42  -7.04  -4.71  -629.808074    2      1      
iter:  17  03:21:06  -7.07  -4.59  -629.807774    2      1      
iter:  18  03:23:27  -7.67  -4.76  -629.807821    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243783, -43.775341, 0.001081) |e|*Ang

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

Kinetic:       +212.586989
Potential:     -419.627203
External:        +0.000000
XC:            -434.575158
Entropy (-ST):   -1.305422
Local:          +12.460262
--------------------------
Free energy:   -630.460532
Extrapolated:  -629.807821

Fermi level: -4.85881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77772    0.06838
  0   316     -4.73091    0.04838
  0   317     -4.65153    0.02484
  0   318     -4.61173    0.01732

  1   315     -4.96181    0.32751
  1   316     -4.95345    0.32018
  1   317     -4.90383    0.27141
  1   318     -4.87208    0.23695



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77188
  1 Mo    0.00000   -0.00720   -3.09357
  2 Mo    0.00000   -0.00011    2.37069
  3 O     2.47725    0.00117   -0.42832
  4 O    -2.47725    0.00117   -0.42832
  5 O    -0.00000    0.00360    2.37380
  6 O     0.00000   -0.00080   -3.05741
  7 Mo    0.00000   -0.19244    0.14788
  8 Mo   -0.00000    0.00083   -0.72277
  9 O     2.62501    0.02434   -0.21531
 10 O    -2.62501    0.02434   -0.21531
 11 O    -0.00000    0.00694    2.33608
 12 O    -0.00000    0.01514    0.00771
 13 Mo   -0.00000    0.01656    0.02103
 14 Mo   -0.00000    0.02332    0.00578
 15 O     0.00908   -0.00178    0.01485
 16 O    -0.00908   -0.00178    0.01485
 17 O    -0.00000    0.00862   -0.20938
 18 O    -0.00000    0.00336    0.02642
 19 Mo    0.00000    0.00057    0.03126
 20 Mo   -0.00000    0.04368    0.02948
 21 O    -0.02871   -0.01321    0.02887
 22 O     0.02871   -0.01321    0.02887
 23 O     0.00000   -0.03694   -0.02874
 24 O     0.00000   -0.00296    0.77058
 25 Mo   -0.00000    0.00105   -3.09426
 26 Mo    0.00000   -0.00331    2.36196
 27 O     2.47619   -0.00090   -0.42852
 28 O    -2.47619   -0.00090   -0.42852
 29 O    -0.00000    0.00993    2.36933
 30 O     0.00000   -0.00785   -3.02256
 31 Mo   -0.00000    0.20810    0.14748
 32 Mo    0.00000   -0.01258   -0.58012
 33 O     2.62513   -0.02014   -0.21614
 34 O    -2.62513   -0.02014   -0.21614
 35 O    -0.00000    0.06657    2.30607
 36 O     0.00000    0.00071    0.01982
 37 Mo    0.00000   -0.02394    0.03574
 38 Mo    0.00000   -0.00852    0.00784
 39 O    -0.00371    0.00040    0.00841
 40 O     0.00371    0.00040    0.00841
 41 O    -0.00000    0.02405   -0.00260
 42 O    -0.00000    0.00401   -0.01105
 43 Mo    0.00000   -0.01967   -0.00249
 44 Mo    0.00000   -0.01752   -0.00689
 45 O     0.05963    0.06271   -0.07299
 46 O    -0.05963    0.06271   -0.07299
 47 O    -0.00000    0.00081    0.00202
 48 O    -0.00000    0.00354    0.76965
 49 Mo    0.00000   -0.00058   -3.08558
 50 Mo   -0.00000    0.00314    2.36327
 51 O     2.46537    0.00011   -0.42986
 52 O    -2.46537    0.00011   -0.42986
 53 O     0.00000   -0.00375    2.36906
 54 O    -0.00000    0.00646   -3.02468
 55 Mo   -0.00000    0.00198    0.38587
 56 Mo   -0.00000    0.00838   -0.59034
 57 O     2.60944    0.00317   -0.24399
 58 O    -2.60944    0.00317   -0.24399
 59 O     0.00000   -0.06188    2.31923
 60 O     0.00000   -0.02416    0.01114
 61 Mo    0.00000   -0.01496   -0.00131
 62 Mo    0.00000   -0.02887    0.00242
 63 O     0.00733   -0.01587    0.00004
 64 O    -0.00733   -0.01587    0.00004
 65 O     0.00000   -0.00107   -0.01560
 66 O     0.00000   -0.00314    0.01024
 67 Mo   -0.00000    0.01174    0.02756
 68 Mo    0.00000   -0.02621    0.07603
 69 O    -0.00160    0.00346    0.01198
 70 O     0.00160    0.00346    0.01198
 71 O     0.00000   -0.03645   -0.01482
 72 N    -0.00000    0.09003    0.49498
 73 N     0.00000   -0.20234   -0.21001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.480575   24.642580    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.686934   25.743938    ( 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  03:39:23  -2.76   +inf  -629.806117    3      1      
iter:   2  03:41:43  -3.54  -3.40  -629.831568    2      1      
iter:   3  03:44:03  -3.99  -2.77  -629.802888    3      1      
iter:   4  03:46:25  -4.45  -3.75  -629.801780    3      1      
iter:   5  03:48:47  -4.40  -3.63  -629.801566    3      1      
iter:   6  03:51:07  -4.75  -4.13  -629.801347    2      1      
iter:   7  03:53:26  -5.29  -4.17  -629.801920    2      1      
iter:   8  03:55:47  -5.42  -4.20  -629.800620    2      1      
iter:   9  03:58:08  -5.54  -3.73  -629.801638    2      1      
iter:  10  04:00:30  -5.97  -4.50  -629.801891    2      1      
iter:  11  04:02:52  -6.43  -4.25  -629.801534    2      1      
iter:  12  04:05:15  -6.79  -4.61  -629.801497    2      1      
iter:  13  04:07:34  -6.80  -4.80  -629.801607    2      1      
iter:  14  04:09:53  -7.04  -4.77  -629.801417    2      1      
iter:  15  04:12:14  -7.27  -4.76  -629.801520    2      1      
iter:  16  04:14:35  -7.34  -5.13  -629.801508    2      1      
iter:  17  04:16:57  -7.69  -5.29  -629.801451    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243842, -43.768800, -0.013869) |e|*Ang

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

Kinetic:       +212.381650
Potential:     -419.454108
External:        +0.000000
XC:            -434.538777
Entropy (-ST):   -1.306149
Local:          +12.462859
--------------------------
Free energy:   -630.454525
Extrapolated:  -629.801451

Fermi level: -4.87296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79171    0.06830
  0   316     -4.74518    0.04843
  0   317     -4.66550    0.02480
  0   318     -4.62596    0.01733

  1   315     -4.97604    0.32758
  1   316     -4.96760    0.32017
  1   317     -4.91770    0.27112
  1   318     -4.88648    0.23722



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77223
  1 Mo    0.00000   -0.00722   -3.09334
  2 Mo    0.00000   -0.00012    2.37070
  3 O     2.47740    0.00118   -0.42829
  4 O    -2.47740    0.00118   -0.42829
  5 O    -0.00000    0.00360    2.37327
  6 O     0.00000   -0.00081   -3.05767
  7 Mo    0.00000   -0.19243    0.14821
  8 Mo   -0.00000    0.00085   -0.72160
  9 O     2.62494    0.02422   -0.21521
 10 O    -2.62494    0.02422   -0.21521
 11 O    -0.00000    0.00693    2.33588
 12 O    -0.00000    0.01514    0.00719
 13 Mo   -0.00000    0.02332    0.02830
 14 Mo   -0.00000    0.02322    0.00815
 15 O     0.00903   -0.00251    0.01438
 16 O    -0.00903   -0.00251    0.01438
 17 O    -0.00000    0.01096   -0.26294
 18 O    -0.00000    0.00326    0.02723
 19 Mo    0.00000    0.00003    0.03471
 20 Mo   -0.00000    0.03556    0.03172
 21 O    -0.01955   -0.02447    0.01655
 22 O     0.01955   -0.02447    0.01655
 23 O     0.00000   -0.03659   -0.03896
 24 O     0.00000   -0.00303    0.77099
 25 Mo   -0.00000    0.00106   -3.09405
 26 Mo    0.00000   -0.00330    2.36186
 27 O     2.47635   -0.00091   -0.42849
 28 O    -2.47635   -0.00091   -0.42849
 29 O    -0.00000    0.00995    2.36917
 30 O     0.00000   -0.00789   -3.02270
 31 Mo   -0.00000    0.20809    0.14781
 32 Mo    0.00000   -0.01244   -0.57897
 33 O     2.62509   -0.02003   -0.21604
 34 O    -2.62509   -0.02003   -0.21604
 35 O    -0.00000    0.06661    2.30640
 36 O     0.00000    0.00225    0.01871
 37 Mo    0.00000   -0.03055    0.04275
 38 Mo    0.00000   -0.00861    0.00965
 39 O    -0.00372    0.00117    0.00797
 40 O     0.00372    0.00117    0.00797
 41 O    -0.00000    0.02604   -0.00015
 42 O    -0.00000    0.00515   -0.01306
 43 Mo    0.00000   -0.01910    0.00245
 44 Mo    0.00000   -0.02204   -0.00438
 45 O     0.06611    0.07372   -0.08285
 46 O    -0.06611    0.07372   -0.08285
 47 O    -0.00000    0.00415   -0.00425
 48 O    -0.00000    0.00361    0.77004
 49 Mo    0.00000   -0.00057   -3.08527
 50 Mo   -0.00000    0.00313    2.36318
 51 O     2.46555    0.00011   -0.42980
 52 O    -2.46555    0.00011   -0.42980
 53 O     0.00000   -0.00378    2.36892
 54 O    -0.00000    0.00649   -3.02481
 55 Mo   -0.00000    0.00197    0.38600
 56 Mo   -0.00000    0.00824   -0.58936
 57 O     2.60949    0.00318   -0.24386
 58 O    -2.60949    0.00318   -0.24386
 59 O     0.00000   -0.06190    2.31953
 60 O     0.00000   -0.02552    0.01031
 61 Mo    0.00000   -0.01478   -0.00148
 62 Mo    0.00000   -0.02872    0.00425
 63 O     0.00781   -0.01589    0.00059
 64 O    -0.00781   -0.01589    0.00059
 65 O     0.00000   -0.00365   -0.01261
 66 O     0.00000   -0.00432    0.00843
 67 Mo   -0.00000    0.01138    0.03623
 68 Mo    0.00000   -0.02315    0.07609
 69 O    -0.00258    0.00340    0.01067
 70 O     0.00258    0.00340    0.01067
 71 O     0.00000   -0.03958   -0.02049
 72 N    -0.00000    0.17229    0.94417
 73 N     0.00000   -0.22542   -0.54813

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.479418   24.627483    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.670485   25.734499    ( 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  04:37:18  -2.88   +inf  -629.815420    3      1      
iter:   2  04:39:39  -3.27  -3.02  -630.152451    3      1      
iter:   3  04:41:59  -3.68  -2.30  -629.795319    3      1      
iter:   4  04:44:20  -4.21  -3.75  -629.795372    3      1      
iter:   5  04:46:40  -4.54  -3.95  -629.794472    3      1      
iter:   6  04:49:00  -4.60  -3.88  -629.794326    2      1      
iter:   7  04:51:21  -5.09  -4.03  -629.794851    2      1      
iter:   8  04:53:44  -5.41  -4.39  -629.794022    2      1      
iter:   9  04:56:07  -5.53  -3.79  -629.795313    2      1      
iter:  10  04:58:27  -5.77  -4.24  -629.794918    2      1      
iter:  11  05:00:48  -6.03  -4.34  -629.795116    2      1      
iter:  12  05:03:10  -6.45  -4.38  -629.794894    2      1      
iter:  13  05:05:33  -6.68  -4.73  -629.794814    2      1      
iter:  14  05:07:54  -6.91  -4.97  -629.794711    2      1      
iter:  15  05:10:14  -7.18  -4.73  -629.794997    2      1      
iter:  16  05:12:35  -7.49  -4.65  -629.794881    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243912, -43.760504, -0.026569) |e|*Ang

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

Kinetic:       +212.226247
Potential:     -419.319660
External:        +0.000000
XC:            -434.511022
Entropy (-ST):   -1.306495
Local:          +12.462801
--------------------------
Free energy:   -630.448128
Extrapolated:  -629.794881

Fermi level: -4.88541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80422    0.06833
  0   316     -4.75732    0.04831
  0   317     -4.67770    0.02474
  0   318     -4.63826    0.01731

  1   315     -4.98826    0.32738
  1   316     -4.98040    0.32048
  1   317     -4.93008    0.27104
  1   318     -4.89888    0.23716



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77300
  1 Mo    0.00000   -0.00721   -3.09391
  2 Mo    0.00000   -0.00011    2.37052
  3 O     2.47691    0.00117   -0.42821
  4 O    -2.47691    0.00117   -0.42821
  5 O    -0.00000    0.00355    2.37251
  6 O     0.00000   -0.00082   -3.05810
  7 Mo    0.00000   -0.19249    0.14777
  8 Mo   -0.00000    0.00090   -0.72093
  9 O     2.62449    0.02412   -0.21515
 10 O    -2.62449    0.02412   -0.21515
 11 O    -0.00000    0.00693    2.33529
 12 O    -0.00000    0.01529    0.00613
 13 Mo   -0.00000    0.02832    0.03150
 14 Mo   -0.00000    0.02328    0.00877
 15 O     0.00926   -0.00307    0.01371
 16 O    -0.00926   -0.00307    0.01371
 17 O    -0.00000    0.00693   -0.30838
 18 O    -0.00000    0.00324    0.02737
 19 Mo    0.00000   -0.00186    0.03822
 20 Mo   -0.00000    0.05330    0.02506
 21 O    -0.01114   -0.03379    0.00635
 22 O     0.01114   -0.03379    0.00635
 23 O     0.00000   -0.03607   -0.04584
 24 O     0.00000   -0.00309    0.77177
 25 Mo   -0.00000    0.00109   -3.09465
 26 Mo    0.00000   -0.00329    2.36160
 27 O     2.47587   -0.00090   -0.42840
 28 O    -2.47587   -0.00090   -0.42840
 29 O    -0.00000    0.00999    2.36885
 30 O     0.00000   -0.00785   -3.02311
 31 Mo   -0.00000    0.20811    0.14739
 32 Mo    0.00000   -0.01230   -0.57857
 33 O     2.62471   -0.01991   -0.21592
 34 O    -2.62471   -0.01991   -0.21592
 35 O    -0.00000    0.06664    2.30627
 36 O     0.00000    0.00302    0.01776
 37 Mo    0.00000   -0.03678    0.04842
 38 Mo    0.00000   -0.00876    0.00944
 39 O    -0.00360    0.00179    0.00711
 40 O     0.00360    0.00179    0.00711
 41 O    -0.00000    0.02832    0.00007
 42 O    -0.00000    0.00611   -0.01445
 43 Mo    0.00000   -0.01767    0.00785
 44 Mo    0.00000   -0.02589    0.00006
 45 O     0.07505    0.08441   -0.09493
 46 O    -0.07505    0.08441   -0.09493
 47 O    -0.00000    0.00616   -0.00853
 48 O    -0.00000    0.00367    0.77088
 49 Mo    0.00000   -0.00064   -3.08574
 50 Mo   -0.00000    0.00311    2.36292
 51 O     2.46502    0.00011   -0.42970
 52 O    -2.46502    0.00011   -0.42970
 53 O     0.00000   -0.00375    2.36846
 54 O    -0.00000    0.00649   -3.02517
 55 Mo   -0.00000    0.00198    0.38542
 56 Mo   -0.00000    0.00803   -0.58849
 57 O     2.60912    0.00317   -0.24377
 58 O    -2.60912    0.00317   -0.24377
 59 O     0.00000   -0.06192    2.31930
 60 O     0.00000   -0.02695    0.00885
 61 Mo    0.00000   -0.01454   -0.00336
 62 Mo    0.00000   -0.02862    0.00384
 63 O     0.00872   -0.01592    0.00077
 64 O    -0.00872   -0.01592    0.00077
 65 O     0.00000   -0.00466   -0.01020
 66 O     0.00000   -0.00503    0.00740
 67 Mo   -0.00000    0.01120    0.04394
 68 Mo    0.00000   -0.02183    0.07742
 69 O    -0.00240    0.00334    0.00806
 70 O     0.00240    0.00334    0.00806
 71 O     0.00000   -0.04180   -0.02513
 72 N    -0.00000    0.15715    1.19868
 73 N     0.00000   -0.20899   -0.87765

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.488754   24.635025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.669053   25.737144    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:36:09  -3.26   +inf  -629.875085    4      1      
iter:   2  05:38:31  -2.80  -2.66  -631.608893    3      1      
iter:   3  05:40:53  -3.14  -1.97  -629.807472    3      1      
iter:   4  05:43:15  -3.84  -3.19  -629.808972    3      1      
iter:   5  05:45:39  -4.30  -3.38  -629.804648    3      1      
iter:   6  05:48:01  -4.34  -3.67  -629.802987    3      1      
iter:   7  05:50:22  -4.47  -3.73  -629.803212    3      1      
iter:   8  05:52:42  -4.89  -3.71  -629.802098    2      1      
iter:   9  05:55:04  -5.23  -4.09  -629.802273    2      1      
iter:  10  05:57:26  -5.31  -4.01  -629.801034    3      1      
iter:  11  05:59:50  -5.86  -3.90  -629.801397    3      1      
iter:  12  06:02:12  -5.91  -4.23  -629.801377    2      1      
iter:  13  06:04:33  -5.95  -4.24  -629.801363    2      1      
iter:  14  06:06:54  -6.24  -4.50  -629.801569    2      1      
iter:  15  06:09:15  -6.57  -4.70  -629.801619    2      1      
iter:  16  06:11:38  -6.79  -4.75  -629.801543    2      1      
iter:  17  06:14:00  -7.11  -5.03  -629.801559    2      1      
iter:  18  06:16:21  -7.51  -5.05  -629.801452    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243909, -43.768433, -0.013038) |e|*Ang

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

Kinetic:       +213.096780
Potential:     -420.021634
External:        +0.000000
XC:            -434.690728
Entropy (-ST):   -1.306108
Local:          +12.467184
--------------------------
Free energy:   -630.454506
Extrapolated:  -629.801452

Fermi level: -4.87224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79092    0.06827
  0   316     -4.74453    0.04846
  0   317     -4.66475    0.02479
  0   318     -4.62511    0.01731

  1   315     -4.97525    0.32753
  1   316     -4.96693    0.32022
  1   317     -4.91701    0.27116
  1   318     -4.88584    0.23731



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.77164
  1 Mo    0.00000   -0.00711   -3.09337
  2 Mo    0.00000   -0.00009    2.37097
  3 O     2.47750    0.00119   -0.42817
  4 O    -2.47750    0.00119   -0.42817
  5 O    -0.00000    0.00351    2.37326
  6 O     0.00000   -0.00081   -3.05730
  7 Mo    0.00000   -0.19245    0.14804
  8 Mo   -0.00000    0.00094   -0.72191
  9 O     2.62465    0.02428   -0.21536
 10 O    -2.62465    0.02428   -0.21536
 11 O    -0.00000    0.00692    2.33560
 12 O    -0.00000    0.01553    0.00676
 13 Mo   -0.00000    0.02467    0.02619
 14 Mo   -0.00000    0.02343    0.00781
 15 O     0.00906   -0.00262    0.01413
 16 O    -0.00906   -0.00262    0.01413
 17 O     0.00000   -0.00306   -0.28151
 18 O    -0.00000    0.00322    0.02670
 19 Mo    0.00000   -0.00140    0.03462
 20 Mo   -0.00000    0.08863    0.01022
 21 O    -0.01725   -0.02520    0.02120
 22 O     0.01725   -0.02520    0.02120
 23 O     0.00000   -0.03531   -0.03470
 24 O     0.00000   -0.00303    0.77035
 25 Mo   -0.00000    0.00107   -3.09409
 26 Mo    0.00000   -0.00332    2.36215
 27 O     2.47647   -0.00091   -0.42835
 28 O    -2.47647   -0.00091   -0.42835
 29 O    -0.00000    0.01004    2.36942
 30 O     0.00000   -0.00782   -3.02233
 31 Mo   -0.00000    0.20803    0.14764
 32 Mo    0.00000   -0.01244   -0.57979
 33 O     2.62494   -0.02000   -0.21602
 34 O    -2.62494   -0.02000   -0.21602
 35 O    -0.00000    0.06661    2.30616
 36 O     0.00000    0.00197    0.01866
 37 Mo    0.00000   -0.03511    0.04720
 38 Mo    0.00000   -0.00889    0.00951
 39 O    -0.00396    0.00132    0.00716
 40 O     0.00396    0.00132    0.00716
 41 O    -0.00000    0.02799   -0.00258
 42 O    -0.00000    0.00553   -0.01310
 43 Mo    0.00000   -0.01913    0.00410
 44 Mo    0.00000   -0.02171   -0.00413
 45 O     0.07135    0.07755   -0.08521
 46 O    -0.07135    0.07755   -0.08521
 47 O    -0.00000    0.00254   -0.00099
 48 O    -0.00000    0.00362    0.76956
 49 Mo    0.00000   -0.00076   -3.08533
 50 Mo   -0.00000    0.00312    2.36347
 51 O     2.46563    0.00011   -0.42968
 52 O    -2.46563    0.00011   -0.42968
 53 O     0.00000   -0.00372    2.36873
 54 O    -0.00000    0.00651   -3.02438
 55 Mo   -0.00000    0.00197    0.38577
 56 Mo   -0.00000    0.00809   -0.58889
 57 O     2.60930    0.00310   -0.24397
 58 O    -2.60930    0.00310   -0.24397
 59 O     0.00000   -0.06188    2.31913
 60 O     0.00000   -0.02715    0.00863
 61 Mo    0.00000   -0.01449   -0.00216
 62 Mo    0.00000   -0.02856    0.00390
 63 O     0.00805   -0.01588    0.00014
 64 O    -0.00805   -0.01588    0.00014
 65 O     0.00000   -0.00185   -0.01078
 66 O     0.00000   -0.00412    0.00872
 67 Mo   -0.00000    0.01215    0.03675
 68 Mo    0.00000   -0.02436    0.07808
 69 O    -0.00257    0.00279    0.01242
 70 O     0.00257    0.00279    0.01242
 71 O     0.00000   -0.03965   -0.01821
 72 N    -0.00000    0.03628    0.49663
 73 N     0.00000   -0.08603   -0.07243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.495883   24.642951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.666797   25.746651    ( 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  06:34:22  -3.26   +inf  -629.850925    3      1      
iter:   2  06:36:42  -3.09  -2.83  -630.740974    3      1      
iter:   3  06:39:02  -3.42  -2.10  -629.808866    3      1      
iter:   4  06:41:24  -3.99  -3.35  -629.807168    3      1      
iter:   5  06:43:48  -4.56  -3.67  -629.805414    3      1      
iter:   6  06:46:12  -4.74  -4.19  -629.804746    3      1      
iter:   7  06:48:33  -5.10  -4.28  -629.804808    2      1      
iter:   8  06:50:54  -5.41  -4.36  -629.804980    2      1      
iter:   9  06:53:15  -5.78  -4.56  -629.804739    2      1      
iter:  10  06:55:36  -5.97  -4.31  -629.805219    2      1      
iter:  11  06:57:59  -6.08  -4.37  -629.805421    2      1      
iter:  12  07:00:22  -6.60  -4.24  -629.804994    2      1      
iter:  13  07:02:43  -6.74  -4.82  -629.805044    2      1      
iter:  14  07:05:04  -6.90  -4.80  -629.804965    2      1      
iter:  15  07:07:27  -7.07  -5.10  -629.804989    2      1      
iter:  16  07:09:50  -7.48  -5.03  -629.804933    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243845, -43.770023, -0.008490) |e|*Ang

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

Kinetic:       +212.924357
Potential:     -419.893819
External:        +0.000000
XC:            -434.650276
Entropy (-ST):   -1.305815
Local:          +12.467713
--------------------------
Free energy:   -630.457840
Extrapolated:  -629.804933

Fermi level: -4.86779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.78654    0.06830
  0   316     -4.74003    0.04843
  0   317     -4.66038    0.02481
  0   318     -4.62066    0.01731

  1   315     -4.97080    0.32753
  1   316     -4.96251    0.32024
  1   317     -4.91265    0.27124
  1   318     -4.88132    0.23723



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77184
  1 Mo    0.00000   -0.00705   -3.09302
  2 Mo    0.00000   -0.00007    2.37114
  3 O     2.47762    0.00117   -0.42812
  4 O    -2.47762    0.00117   -0.42812
  5 O    -0.00000    0.00347    2.37384
  6 O     0.00000   -0.00079   -3.05753
  7 Mo    0.00000   -0.19252    0.14850
  8 Mo   -0.00000    0.00097   -0.72158
  9 O     2.62476    0.02433   -0.21521
 10 O    -2.62476    0.02433   -0.21521
 11 O    -0.00000    0.00691    2.33588
 12 O    -0.00000    0.01568    0.00754
 13 Mo   -0.00000    0.02045    0.02197
 14 Mo   -0.00000    0.02361    0.00751
 15 O     0.00921   -0.00224    0.01508
 16 O    -0.00921   -0.00224    0.01508
 17 O     0.00000   -0.01095   -0.25564
 18 O    -0.00000    0.00331    0.02708
 19 Mo    0.00000   -0.00152    0.03206
 20 Mo   -0.00000    0.11998    0.01914
 21 O    -0.02102   -0.02023    0.02392
 22 O     0.02102   -0.02023    0.02392
 23 O     0.00000   -0.03540   -0.03310
 24 O     0.00000   -0.00300    0.77049
 25 Mo   -0.00000    0.00108   -3.09375
 26 Mo    0.00000   -0.00332    2.36234
 27 O     2.47661   -0.00091   -0.42829
 28 O    -2.47661   -0.00091   -0.42829
 29 O    -0.00000    0.01007    2.37003
 30 O     0.00000   -0.00780   -3.02261
 31 Mo   -0.00000    0.20804    0.14810
 32 Mo    0.00000   -0.01250   -0.57956
 33 O     2.62511   -0.01999   -0.21581
 34 O    -2.62511   -0.01999   -0.21581
 35 O    -0.00000    0.06663    2.30621
 36 O     0.00000    0.00073    0.02032
 37 Mo    0.00000   -0.03222    0.04584
 38 Mo    0.00000   -0.00876    0.00934
 39 O    -0.00397    0.00094    0.00790
 40 O     0.00397    0.00094    0.00790
 41 O    -0.00000    0.02753   -0.00358
 42 O    -0.00000    0.00559   -0.01262
 43 Mo    0.00000   -0.01972    0.00118
 44 Mo    0.00000   -0.02152   -0.00591
 45 O     0.07075    0.07377   -0.08755
 46 O    -0.07075    0.07377   -0.08755
 47 O    -0.00000    0.00200   -0.00057
 48 O    -0.00000    0.00360    0.76979
 49 Mo    0.00000   -0.00086   -3.08495
 50 Mo   -0.00000    0.00310    2.36365
 51 O     2.46576    0.00011   -0.42962
 52 O    -2.46576    0.00011   -0.42962
 53 O     0.00000   -0.00369    2.36915
 54 O    -0.00000    0.00652   -3.02463
 55 Mo   -0.00000    0.00198    0.38629
 56 Mo   -0.00000    0.00811   -0.58797
 57 O     2.60934    0.00304   -0.24379
 58 O    -2.60934    0.00304   -0.24379
 59 O     0.00000   -0.06190    2.31912
 60 O     0.00000   -0.02693    0.00955
 61 Mo    0.00000   -0.01443   -0.00190
 62 Mo    0.00000   -0.02883    0.00343
 63 O     0.00800   -0.01588    0.00066
 64 O    -0.00800   -0.01588    0.00066
 65 O     0.00000    0.00049   -0.01066
 66 O     0.00000   -0.00393    0.00950
 67 Mo   -0.00000    0.01272    0.03320
 68 Mo    0.00000   -0.02510    0.07665
 69 O    -0.00164    0.00267    0.01083
 70 O     0.00164    0.00267    0.01083
 71 O     0.00000   -0.03935   -0.01806
 72 N     0.00000   -0.01545    0.49352
 73 N     0.00000   -0.05676   -0.14141

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.498303   24.641434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.666249   25.748744    ( 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  07:23:00  -3.99   +inf  -629.871139    3      1      
iter:   2  07:25:28  -2.97  -2.74  -631.206179    3      1      
iter:   3  07:27:55  -3.30  -2.01  -629.815333    4      1      
iter:   4  07:30:20  -3.80  -3.07  -629.807182    3      1      
iter:   5  07:32:44  -4.48  -3.52  -629.803800    3      1      
iter:   6  07:35:10  -4.68  -4.11  -629.803082    3      1      
iter:   7  07:37:37  -5.01  -4.16  -629.802855    3      1      
iter:   8  07:40:05  -5.30  -4.06  -629.803122    2      1      
iter:   9  07:42:30  -5.62  -4.30  -629.803009    2      1      
iter:  10  07:44:54  -5.96  -4.25  -629.803285    2      1      
iter:  11  07:47:20  -6.07  -4.43  -629.803440    2      1      
iter:  12  07:49:47  -6.51  -4.49  -629.803197    2      1      
iter:  13  07:52:12  -6.55  -4.63  -629.803351    2      1      
iter:  14  07:54:37  -6.71  -4.71  -629.803196    2      1      
iter:  15  07:57:03  -6.90  -4.84  -629.803231    2      1      
iter:  16  07:59:27  -7.13  -4.85  -629.803193    2      1      
iter:  17  08:01:51  -7.41  -4.88  -629.803193    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243880, -43.765127, -0.013586) |e|*Ang

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

Kinetic:       +212.437296
Potential:     -419.499302
External:        +0.000000
XC:            -434.552609
Entropy (-ST):   -1.306050
Local:          +12.464447
--------------------------
Free energy:   -630.456218
Extrapolated:  -629.803193

Fermi level: -4.87275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79153    0.06832
  0   316     -4.74502    0.04845
  0   317     -4.66530    0.02480
  0   318     -4.62586    0.01735

  1   315     -4.97590    0.32765
  1   316     -4.96741    0.32019
  1   317     -4.91748    0.27111
  1   318     -4.88632    0.23728



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.77216
  1 Mo    0.00000   -0.00706   -3.09358
  2 Mo    0.00000   -0.00006    2.37068
  3 O     2.47754    0.00118   -0.42825
  4 O    -2.47754    0.00118   -0.42825
  5 O    -0.00000    0.00346    2.37334
  6 O     0.00000   -0.00078   -3.05793
  7 Mo    0.00000   -0.19250    0.14853
  8 Mo   -0.00000    0.00097   -0.72138
  9 O     2.62501    0.02430   -0.21532
 10 O    -2.62501    0.02430   -0.21532
 11 O    -0.00000    0.00690    2.33580
 12 O    -0.00000    0.01570    0.00734
 13 Mo   -0.00000    0.02025    0.02247
 14 Mo   -0.00000    0.02367    0.00839
 15 O     0.00927   -0.00243    0.01516
 16 O    -0.00927   -0.00243    0.01516
 17 O     0.00000   -0.01337   -0.26071
 18 O    -0.00000    0.00338    0.02740
 19 Mo    0.00000   -0.00150    0.03398
 20 Mo   -0.00000    0.13170    0.03390
 21 O    -0.01993   -0.02281    0.02205
 22 O     0.01993   -0.02281    0.02205
 23 O     0.00000   -0.03558   -0.03713
 24 O     0.00000   -0.00301    0.77081
 25 Mo   -0.00000    0.00112   -3.09431
 26 Mo    0.00000   -0.00333    2.36185
 27 O     2.47653   -0.00091   -0.42842
 28 O    -2.47653   -0.00091   -0.42842
 29 O    -0.00000    0.01010    2.36957
 30 O     0.00000   -0.00782   -3.02299
 31 Mo   -0.00000    0.20801    0.14813
 32 Mo    0.00000   -0.01253   -0.57977
 33 O     2.62538   -0.01994   -0.21590
 34 O    -2.62538   -0.01994   -0.21590
 35 O    -0.00000    0.06659    2.30641
 36 O     0.00000    0.00055    0.02027
 37 Mo    0.00000   -0.03264    0.04760
 38 Mo    0.00000   -0.00879    0.01055
 39 O    -0.00400    0.00113    0.00792
 40 O     0.00400    0.00113    0.00792
 41 O    -0.00000    0.02837   -0.00255
 42 O    -0.00000    0.00581   -0.01355
 43 Mo    0.00000   -0.01978    0.00301
 44 Mo    0.00000   -0.02344   -0.00397
 45 O     0.07345    0.07695   -0.09207
 46 O    -0.07345    0.07695   -0.09207
 47 O    -0.00000    0.00328   -0.00273
 48 O    -0.00000    0.00361    0.77013
 49 Mo    0.00000   -0.00090   -3.08550
 50 Mo   -0.00000    0.00310    2.36315
 51 O     2.46569    0.00011   -0.42974
 52 O    -2.46569    0.00011   -0.42974
 53 O     0.00000   -0.00369    2.36859
 54 O    -0.00000    0.00655   -3.02500
 55 Mo   -0.00000    0.00199    0.38627
 56 Mo   -0.00000    0.00814   -0.58794
 57 O     2.60959    0.00302   -0.24386
 58 O    -2.60959    0.00302   -0.24386
 59 O     0.00000   -0.06185    2.31931
 60 O     0.00000   -0.02708    0.00917
 61 Mo    0.00000   -0.01435   -0.00154
 62 Mo    0.00000   -0.02885    0.00430
 63 O     0.00796   -0.01587    0.00086
 64 O    -0.00796   -0.01587    0.00086
 65 O     0.00000    0.00029   -0.00911
 66 O     0.00000   -0.00409    0.00894
 67 Mo   -0.00000    0.01269    0.03649
 68 Mo    0.00000   -0.02543    0.07749
 69 O    -0.00249    0.00270    0.01009
 70 O     0.00249    0.00270    0.01009
 71 O     0.00000   -0.04051   -0.02026
 72 N    -0.00000    0.03381    0.84703
 73 N     0.00000   -0.09710   -0.51652

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.496519   24.647047    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.665325   25.751296    ( 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  08:13:37  -3.92   +inf  -629.824650    3      1      
iter:   2  08:16:02  -3.63  -3.08  -630.046615    3      1      
iter:   3  08:18:28  -3.96  -2.38  -629.807794    3      1      
iter:   4  08:20:52  -4.66  -3.80  -629.807273    3      1      
iter:   5  08:23:17  -4.84  -3.93  -629.807873    3      1      
iter:   6  08:25:43  -5.08  -3.81  -629.806823    3      1      
iter:   7  08:28:09  -5.33  -4.16  -629.807032    2      1      
iter:   8  08:30:36  -5.83  -4.05  -629.806151    2      1      
iter:   9  08:33:01  -6.03  -4.25  -629.806421    2      1      
iter:  10  08:35:24  -6.37  -4.63  -629.806405    2      1      
iter:  11  08:37:45  -6.54  -4.67  -629.806085    2      1      
iter:  12  08:40:07  -6.57  -4.30  -629.806350    2      1      
iter:  13  08:42:31  -6.80  -4.71  -629.806359    2      1      
iter:  14  08:44:42  -7.21  -5.03  -629.806292    2      1      
iter:  15  08:46:53  -7.14  -4.85  -629.806359    2      1      
iter:  16  08:49:03  -7.48  -5.32  -629.806362    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243834, -43.771868, -0.005850) |e|*Ang

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

Kinetic:       +212.812006
Potential:     -419.805292
External:        +0.000000
XC:            -434.627131
Entropy (-ST):   -1.305584
Local:          +12.466847
--------------------------
Free energy:   -630.459154
Extrapolated:  -629.806362

Fermi level: -4.86558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.78447    0.06837
  0   316     -4.73755    0.04834
  0   317     -4.65814    0.02480
  0   318     -4.61848    0.01732

  1   315     -4.96849    0.32745
  1   316     -4.96045    0.32038
  1   317     -4.91051    0.27133
  1   318     -4.87886    0.23696



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.77176
  1 Mo    0.00000   -0.00705   -3.09376
  2 Mo    0.00000   -0.00007    2.36992
  3 O     2.47703    0.00117   -0.42846
  4 O    -2.47703    0.00117   -0.42846
  5 O    -0.00000    0.00347    2.37329
  6 O     0.00000   -0.00078   -3.05803
  7 Mo    0.00000   -0.19252    0.14802
  8 Mo   -0.00000    0.00096   -0.72232
  9 O     2.62480    0.02435   -0.21537
 10 O    -2.62480    0.02435   -0.21537
 11 O    -0.00000    0.00691    2.33594
 12 O    -0.00000    0.01565    0.00744
 13 Mo   -0.00000    0.01883    0.02070
 14 Mo   -0.00000    0.02363    0.00733
 15 O     0.00935   -0.00207    0.01517
 16 O    -0.00935   -0.00207    0.01517
 17 O     0.00000   -0.01227   -0.24408
 18 O    -0.00000    0.00338    0.02704
 19 Mo    0.00000   -0.00146    0.03135
 20 Mo   -0.00000    0.12561    0.02822
 21 O    -0.02258   -0.01842    0.02704
 22 O     0.02258   -0.01842    0.02704
 23 O     0.00000   -0.03545   -0.03251
 24 O     0.00000   -0.00299    0.77040
 25 Mo   -0.00000    0.00109   -3.09449
 26 Mo    0.00000   -0.00333    2.36116
 27 O     2.47603   -0.00090   -0.42863
 28 O    -2.47603   -0.00090   -0.42863
 29 O    -0.00000    0.01007    2.36934
 30 O     0.00000   -0.00774   -3.02314
 31 Mo   -0.00000    0.20804    0.14761
 32 Mo    0.00000   -0.01253   -0.58043
 33 O     2.62516   -0.02001   -0.21598
 34 O    -2.62516   -0.02001   -0.21598
 35 O    -0.00000    0.06665    2.30616
 36 O     0.00000    0.00031    0.02048
 37 Mo    0.00000   -0.03048    0.04455
 38 Mo    0.00000   -0.00882    0.00924
 39 O    -0.00392    0.00075    0.00803
 40 O     0.00392    0.00075    0.00803
 41 O    -0.00000    0.02732   -0.00435
 42 O    -0.00000    0.00526   -0.01217
 43 Mo    0.00000   -0.01997    0.00052
 44 Mo    0.00000   -0.02117   -0.00383
 45 O     0.06874    0.07117   -0.08410
 46 O    -0.06874    0.07117   -0.08410
 47 O    -0.00000    0.00131    0.00027
 48 O    -0.00000    0.00359    0.76970
 49 Mo    0.00000   -0.00087   -3.08571
 50 Mo   -0.00000    0.00310    2.36247
 51 O     2.46518    0.00011   -0.42996
 52 O    -2.46518    0.00011   -0.42996
 53 O     0.00000   -0.00368    2.36843
 54 O    -0.00000    0.00648   -3.02516
 55 Mo   -0.00000    0.00198    0.38582
 56 Mo   -0.00000    0.00814   -0.58877
 57 O     2.60937    0.00304   -0.24395
 58 O    -2.60937    0.00304   -0.24395
 59 O     0.00000   -0.06191    2.31907
 60 O     0.00000   -0.02665    0.00957
 61 Mo    0.00000   -0.01439   -0.00149
 62 Mo    0.00000   -0.02879    0.00330
 63 O     0.00810   -0.01589    0.00077
 64 O    -0.00810   -0.01589    0.00077
 65 O     0.00000    0.00070   -0.01159
 66 O     0.00000   -0.00364    0.00993
 67 Mo   -0.00000    0.01291    0.03137
 68 Mo    0.00000   -0.02684    0.07686
 69 O    -0.00173    0.00266    0.01189
 70 O     0.00173    0.00266    0.01189
 71 O     0.00000   -0.03863   -0.01722
 72 N     0.00000   -0.01022    0.50004
 73 N     0.00000   -0.03119   -0.18935

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.491854   24.656987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.664784   25.755864    ( 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  08:55:12  -3.42   +inf  -629.826349    3      1      
iter:   2  08:57:34  -3.39  -2.97  -630.239090    4      1      
iter:   3  08:59:56  -3.74  -2.30  -629.812290    3      1      
iter:   4  09:02:16  -4.29  -3.24  -629.812114    3      1      
iter:   5  09:04:38  -4.80  -3.72  -629.811327    3      1      
iter:   6  09:07:02  -4.64  -3.92  -629.810379    3      1      
iter:   7  09:09:23  -5.00  -3.87  -629.810774    2      1      
iter:   8  09:11:45  -5.26  -3.85  -629.809809    2      1      
iter:   9  09:14:06  -5.59  -4.34  -629.809772    2      1      
iter:  10  09:16:29  -5.86  -4.39  -629.809345    2      1      
iter:  11  09:18:51  -6.09  -4.32  -629.810251    3      1      
iter:  12  09:21:14  -6.07  -4.04  -629.809487    2      1      
iter:  13  09:23:37  -6.61  -4.57  -629.809537    2      1      
iter:  14  09:26:01  -6.85  -4.70  -629.809626    2      1      
iter:  15  09:28:13  -7.06  -5.04  -629.809609    2      1      
iter:  16  09:30:24  -7.34  -5.09  -629.809638    2      1      
iter:  17  09:32:35  -7.65  -5.17  -629.809591    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243770, -43.784413, 0.006001) |e|*Ang

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

Kinetic:       +213.419876
Potential:     -420.301278
External:        +0.000000
XC:            -434.743052
Entropy (-ST):   -1.305170
Local:          +12.467448
--------------------------
Free energy:   -630.462176
Extrapolated:  -629.809591

Fermi level: -4.85414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.77310    0.06840
  0   316     -4.72620    0.04837
  0   317     -4.64686    0.02484
  0   318     -4.60713    0.01733

  1   315     -4.95714    0.32752
  1   316     -4.94890    0.32028
  1   317     -4.89921    0.27147
  1   318     -4.86736    0.23689



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.77138
  1 Mo    0.00000   -0.00705   -3.09349
  2 Mo    0.00000   -0.00008    2.37033
  3 O     2.47723    0.00117   -0.42843
  4 O    -2.47723    0.00117   -0.42843
  5 O    -0.00000    0.00350    2.37388
  6 O     0.00000   -0.00080   -3.05761
  7 Mo    0.00000   -0.19249    0.14787
  8 Mo   -0.00000    0.00094   -0.72321
  9 O     2.62508    0.02441   -0.21536
 10 O    -2.62508    0.02441   -0.21536
 11 O    -0.00000    0.00692    2.33648
 12 O    -0.00000    0.01555    0.00795
 13 Mo   -0.00000    0.01650    0.01897
 14 Mo   -0.00000    0.02353    0.00637
 15 O     0.00927   -0.00170    0.01550
 16 O    -0.00927   -0.00170    0.01550
 17 O     0.00000   -0.00857   -0.21346
 18 O    -0.00000    0.00332    0.02674
 19 Mo    0.00000   -0.00067    0.02655
 20 Mo   -0.00000    0.10806    0.00768
 21 O    -0.02635   -0.01250    0.03222
 22 O     0.02635   -0.01250    0.03222
 23 O     0.00000   -0.03524   -0.02468
 24 O     0.00000   -0.00295    0.77002
 25 Mo   -0.00000    0.00103   -3.09420
 26 Mo    0.00000   -0.00333    2.36164
 27 O     2.47621   -0.00090   -0.42861
 28 O    -2.47621   -0.00090   -0.42861
 29 O    -0.00000    0.01004    2.36960
 30 O     0.00000   -0.00771   -3.02277
 31 Mo   -0.00000    0.20805    0.14746
 32 Mo    0.00000   -0.01256   -0.58094
 33 O     2.62539   -0.02012   -0.21602
 34 O    -2.62539   -0.02012   -0.21602
 35 O    -0.00000    0.06663    2.30630
 36 O     0.00000   -0.00001    0.02083
 37 Mo    0.00000   -0.02664    0.04008
 38 Mo    0.00000   -0.00875    0.00849
 39 O    -0.00388    0.00035    0.00856
 40 O     0.00388    0.00035    0.00856
 41 O    -0.00000    0.02496   -0.00445
 42 O    -0.00000    0.00444   -0.01064
 43 Mo    0.00000   -0.02056   -0.00404
 44 Mo    0.00000   -0.01707   -0.00761
 45 O     0.06173    0.06297   -0.07334
 46 O    -0.06173    0.06297   -0.07334
 47 O     0.00000   -0.00079    0.00431
 48 O    -0.00000    0.00354    0.76926
 49 Mo    0.00000   -0.00078   -3.08551
 50 Mo   -0.00000    0.00312    2.36296
 51 O     2.46536    0.00010   -0.42994
 52 O    -2.46536    0.00010   -0.42994
 53 O     0.00000   -0.00371    2.36886
 54 O    -0.00000    0.00642   -3.02484
 55 Mo   -0.00000    0.00196    0.38576
 56 Mo   -0.00000    0.00823   -0.58977
 57 O     2.60958    0.00307   -0.24398
 58 O    -2.60958    0.00307   -0.24398
 59 O     0.00000   -0.06188    2.31923
 60 O     0.00000   -0.02580    0.01048
 61 Mo    0.00000   -0.01451   -0.00058
 62 Mo    0.00000   -0.02875    0.00302
 63 O     0.00772   -0.01592    0.00053
 64 O    -0.00772   -0.01592    0.00053
 65 O     0.00000    0.00148   -0.01331
 66 O     0.00000   -0.00304    0.01089
 67 Mo   -0.00000    0.01306    0.02377
 68 Mo    0.00000   -0.02850    0.07235
 69 O    -0.00133    0.00251    0.01331
 70 O     0.00133    0.00251    0.01331
 71 O     0.00000   -0.03654   -0.01310
 72 N     0.00000   -0.10099   -0.03837
 73 N    -0.00000    0.04932    0.35054

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.484000   24.675984    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.664418   25.770582    ( 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  09:39:24  -2.86   +inf  -629.819135    3      1      
iter:   2  09:41:37  -3.60  -3.36  -629.859909    3      1      
iter:   3  09:43:49  -4.06  -2.70  -629.814605    3      1      
iter:   4  09:45:59  -4.40  -3.95  -629.815660    3      1      
iter:   5  09:48:10  -4.53  -3.60  -629.814451    3      1      
iter:   6  09:50:22  -4.74  -3.83  -629.813692    3      1      
iter:   7  09:52:34  -5.40  -4.16  -629.813833    2      1      
iter:   8  09:54:45  -5.40  -4.13  -629.813029    2      1      
iter:   9  09:56:57  -5.87  -4.12  -629.813685    2      1      
iter:  10  09:59:09  -6.00  -4.32  -629.813195    2      1      
iter:  11  10:01:21  -6.11  -4.33  -629.813386    2      1      
iter:  12  10:03:33  -6.68  -4.66  -629.813315    2      1      
iter:  13  10:05:45  -6.77  -4.55  -629.813499    2      1      
iter:  14  10:07:57  -6.76  -4.75  -629.813390    2      1      
iter:  15  10:10:09  -7.03  -4.94  -629.813563    2      1      
iter:  16  10:12:21  -7.46  -4.77  -629.813428    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243729, -43.800926, 0.020369) |e|*Ang

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

Kinetic:       +213.575170
Potential:     -420.434539
External:        +0.000000
XC:            -434.768118
Entropy (-ST):   -1.304506
Local:          +12.466312
--------------------------
Free energy:   -630.465682
Extrapolated:  -629.813428

Fermi level: -4.84032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75939    0.06845
  0   316     -4.71224    0.04832
  0   317     -4.63321    0.02488
  0   318     -4.59319    0.01731

  1   315     -4.94323    0.32744
  1   316     -4.93507    0.32027
  1   317     -4.88562    0.27172
  1   318     -4.85333    0.23666



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77104
  1 Mo    0.00000   -0.00710   -3.09274
  2 Mo    0.00000   -0.00010    2.37065
  3 O     2.47718    0.00116   -0.42838
  4 O    -2.47718    0.00116   -0.42838
  5 O    -0.00000    0.00357    2.37468
  6 O     0.00000   -0.00081   -3.05726
  7 Mo    0.00000   -0.19249    0.14749
  8 Mo   -0.00000    0.00088   -0.72398
  9 O     2.62519    0.02446   -0.21521
 10 O    -2.62519    0.02446   -0.21521
 11 O    -0.00000    0.00693    2.33702
 12 O    -0.00000    0.01531    0.00903
 13 Mo   -0.00000    0.01127    0.01456
 14 Mo   -0.00000    0.02336    0.00487
 15 O     0.00931   -0.00096    0.01627
 16 O    -0.00931   -0.00096    0.01627
 17 O     0.00000   -0.00237   -0.16305
 18 O    -0.00000    0.00329    0.02630
 19 Mo    0.00000   -0.00036    0.02192
 20 Mo   -0.00000    0.08176    0.00665
 21 O    -0.03356   -0.00306    0.04001
 22 O     0.03356   -0.00306    0.04001
 23 O     0.00000   -0.03530   -0.01638
 24 O     0.00000   -0.00289    0.76967
 25 Mo   -0.00000    0.00100   -3.09345
 26 Mo    0.00000   -0.00332    2.36207
 27 O     2.47615   -0.00089   -0.42857
 28 O    -2.47615   -0.00089   -0.42857
 29 O    -0.00000    0.00997    2.36999
 30 O     0.00000   -0.00765   -3.02243
 31 Mo   -0.00000    0.20810    0.14708
 32 Mo    0.00000   -0.01262   -0.58118
 33 O     2.62543   -0.02023   -0.21598
 34 O    -2.62543   -0.02023   -0.21598
 35 O    -0.00000    0.06664    2.30615
 36 O     0.00000   -0.00097    0.02188
 37 Mo    0.00000   -0.01893    0.03128
 38 Mo    0.00000   -0.00854    0.00718
 39 O    -0.00365   -0.00049    0.00972
 40 O     0.00365   -0.00049    0.00972
 41 O    -0.00000    0.02158   -0.00565
 42 O    -0.00000    0.00331   -0.00836
 43 Mo    0.00000   -0.02033   -0.00895
 44 Mo    0.00000   -0.01212   -0.00774
 45 O     0.05090    0.05012   -0.05811
 46 O    -0.05090    0.05012   -0.05811
 47 O     0.00000   -0.00325    0.00922
 48 O    -0.00000    0.00347    0.76881
 49 Mo    0.00000   -0.00066   -3.08480
 50 Mo   -0.00000    0.00314    2.36340
 51 O     2.46532    0.00010   -0.42991
 52 O    -2.46532    0.00010   -0.42991
 53 O     0.00000   -0.00376    2.36953
 54 O    -0.00000    0.00632   -3.02456
 55 Mo   -0.00000    0.00194    0.38554
 56 Mo   -0.00000    0.00842   -0.59075
 57 O     2.60954    0.00311   -0.24391
 58 O    -2.60954    0.00311   -0.24391
 59 O     0.00000   -0.06188    2.31918
 60 O     0.00000   -0.02396    0.01262
 61 Mo    0.00000   -0.01470   -0.00013
 62 Mo    0.00000   -0.02878    0.00218
 63 O     0.00744   -0.01592    0.00074
 64 O    -0.00744   -0.01592    0.00074
 65 O    -0.00000    0.00209   -0.01769
 66 O     0.00000   -0.00228    0.01250
 67 Mo   -0.00000    0.01303    0.01467
 68 Mo    0.00000   -0.03020    0.07097
 69 O    -0.00053    0.00230    0.01442
 70 O     0.00053    0.00230    0.01442
 71 O     0.00000   -0.03362   -0.00773
 72 N     0.00000   -0.07800   -0.40791
 73 N    -0.00000    0.03523    0.69839

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.480873   24.690037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.663729   25.785871    ( 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  10:26:59  -2.98   +inf  -629.857035    3      1      
iter:   2  10:29:12  -3.18  -2.88  -630.433170    3      1      
iter:   3  10:31:24  -3.54  -2.18  -629.834783    3      1      
iter:   4  10:33:35  -3.95  -3.02  -629.821710    3      1      
iter:   5  10:35:47  -4.51  -3.58  -629.818386    3      1      
iter:   6  10:37:58  -4.62  -3.93  -629.818118    3      1      
iter:   7  10:40:10  -5.10  -4.08  -629.818011    2      1      
iter:   8  10:42:17  -5.37  -3.99  -629.818393    2      1      
iter:   9  10:44:24  -5.63  -4.32  -629.818517    2      1      
iter:  10  10:46:31  -5.77  -4.27  -629.818312    3      1      
iter:  11  10:48:38  -6.00  -4.14  -629.819058    2      1      
iter:  12  10:50:46  -6.46  -4.19  -629.818494    2      1      
iter:  13  10:52:52  -6.41  -4.70  -629.818700    2      1      
iter:  14  10:55:00  -6.63  -4.52  -629.818439    2      1      
iter:  15  10:57:07  -6.98  -4.75  -629.818498    2      1      
iter:  16  10:59:13  -7.12  -4.89  -629.818489    2      1      
iter:  17  11:01:16  -7.42  -4.74  -629.818444    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243649, -43.807737, 0.025635) |e|*Ang

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

Kinetic:       +213.083883
Potential:     -420.048230
External:        +0.000000
XC:            -434.662626
Entropy (-ST):   -1.304503
Local:          +12.460781
--------------------------
Free energy:   -630.470695
Extrapolated:  -629.818444

Fermi level: -4.83474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.75361    0.06836
  0   316     -4.70711    0.04848
  0   317     -4.62782    0.02492
  0   318     -4.58756    0.01730

  1   315     -4.93782    0.32759
  1   316     -4.92913    0.31995
  1   317     -4.88002    0.27169
  1   318     -4.84800    0.23693



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77072
  1 Mo    0.00000   -0.00711   -3.09158
  2 Mo    0.00000   -0.00012    2.37219
  3 O     2.47829    0.00116   -0.42801
  4 O    -2.47829    0.00116   -0.42801
  5 O    -0.00000    0.00357    2.37557
  6 O     0.00000   -0.00082   -3.05650
  7 Mo    0.00000   -0.19252    0.14840
  8 Mo   -0.00000    0.00085   -0.72341
  9 O     2.62542    0.02448   -0.21497
 10 O    -2.62542    0.02448   -0.21497
 11 O    -0.00000    0.00695    2.33703
 12 O    -0.00000    0.01533    0.00960
 13 Mo   -0.00000    0.00699    0.01176
 14 Mo   -0.00000    0.02341    0.00440
 15 O     0.00921   -0.00046    0.01674
 16 O    -0.00921   -0.00046    0.01674
 17 O     0.00000   -0.00041   -0.12743
 18 O    -0.00000    0.00312    0.02545
 19 Mo    0.00000    0.00093    0.01977
 20 Mo   -0.00000    0.07593    0.01747
 21 O    -0.03830    0.00232    0.04159
 22 O     0.03830    0.00232    0.04159
 23 O     0.00000   -0.03514   -0.01546
 24 O     0.00000   -0.00288    0.76931
 25 Mo   -0.00000    0.00098   -3.09228
 26 Mo    0.00000   -0.00330    2.36365
 27 O     2.47724   -0.00089   -0.42820
 28 O    -2.47724   -0.00089   -0.42820
 29 O    -0.00000    0.00994    2.37064
 30 O     0.00000   -0.00769   -3.02163
 31 Mo   -0.00000    0.20813    0.14803
 32 Mo    0.00000   -0.01272   -0.58057
 33 O     2.62563   -0.02030   -0.21576
 34 O    -2.62563   -0.02030   -0.21576
 35 O    -0.00000    0.06659    2.30578
 36 O     0.00000   -0.00191    0.02266
 37 Mo    0.00000   -0.01347    0.02633
 38 Mo    0.00000   -0.00839    0.00737
 39 O    -0.00370   -0.00092    0.01024
 40 O     0.00370   -0.00092    0.01024
 41 O    -0.00000    0.01973   -0.00610
 42 O    -0.00000    0.00316   -0.00780
 43 Mo    0.00000   -0.02144   -0.01054
 44 Mo    0.00000   -0.01133   -0.00839
 45 O     0.04449    0.04304   -0.05212
 46 O    -0.04449    0.04304   -0.05212
 47 O     0.00000   -0.00310    0.00919
 48 O    -0.00000    0.00346    0.76843
 49 Mo    0.00000   -0.00061   -3.08364
 50 Mo   -0.00000    0.00313    2.36499
 51 O     2.46642    0.00010   -0.42954
 52 O    -2.46642    0.00010   -0.42954
 53 O     0.00000   -0.00375    2.37031
 54 O    -0.00000    0.00636   -3.02375
 55 Mo   -0.00000    0.00194    0.38642
 56 Mo   -0.00000    0.00858   -0.59051
 57 O     2.60969    0.00315   -0.24368
 58 O    -2.60969    0.00315   -0.24368
 59 O     0.00000   -0.06184    2.31873
 60 O     0.00000   -0.02282    0.01366
 61 Mo    0.00000   -0.01489    0.00029
 62 Mo    0.00000   -0.02893    0.00247
 63 O     0.00719   -0.01600    0.00057
 64 O    -0.00719   -0.01600    0.00057
 65 O    -0.00000    0.00293   -0.01895
 66 O     0.00000   -0.00214    0.01319
 67 Mo   -0.00000    0.01326    0.01163
 68 Mo    0.00000   -0.03069    0.06719
 69 O     0.00016    0.00222    0.01419
 70 O    -0.00016    0.00222    0.01419
 71 O     0.00000   -0.03380   -0.00807
 72 N     0.00000   -0.06525   -0.19999
 73 N    -0.00000    0.00248    0.45700

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.476135   24.709067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.662152   25.805606    ( 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  11:10:49  -2.74   +inf  -629.971776    4      1      
iter:   2  11:12:59  -2.56  -2.55  -633.304013    3      1      
iter:   3  11:15:24  -2.94  -1.82  -629.850123    4      1      
iter:   4  11:17:49  -3.38  -2.88  -629.829225    3      1      
iter:   5  11:20:13  -4.07  -3.35  -629.824505    3      1      
iter:   6  11:22:36  -4.25  -3.78  -629.823047    3      1      
iter:   7  11:25:02  -4.61  -4.02  -629.822584    3      1      
iter:   8  11:27:28  -4.85  -4.04  -629.823230    2      1      
iter:   9  11:29:54  -5.29  -4.14  -629.822181    2      1      
iter:  10  11:32:19  -5.57  -3.84  -629.822907    2      1      
iter:  11  11:34:45  -5.46  -4.08  -629.823946    3      1      
iter:  12  11:37:08  -5.82  -3.93  -629.823093    2      1      
iter:  13  11:39:32  -6.11  -4.43  -629.823282    2      1      
iter:  14  11:41:58  -6.32  -4.28  -629.822906    2      1      
iter:  15  11:44:24  -6.54  -4.76  -629.822989    2      1      
iter:  16  11:46:48  -6.84  -4.66  -629.822925    2      1      
iter:  17  11:49:12  -6.93  -4.75  -629.822748    2      1      
iter:  18  11:51:32  -7.22  -4.55  -629.822904    2      1      
iter:  19  11:53:52  -7.44  -5.03  -629.822877    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243634, -43.817934, 0.034645) |e|*Ang

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

Kinetic:       +212.551247
Potential:     -419.625925
External:        +0.000000
XC:            -434.553277
Entropy (-ST):   -1.304022
Local:          +12.457090
--------------------------
Free energy:   -630.474888
Extrapolated:  -629.822877

Fermi level: -4.82646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74559    0.06848
  0   316     -4.69854    0.04838
  0   317     -4.61961    0.02493
  0   318     -4.57940    0.01732

  1   315     -4.92948    0.32754
  1   316     -4.92093    0.32002
  1   317     -4.87191    0.27187
  1   318     -4.83937    0.23655



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77061
  1 Mo    0.00000   -0.00715   -3.09236
  2 Mo    0.00000   -0.00013    2.37093
  3 O     2.47760    0.00116   -0.42850
  4 O    -2.47760    0.00116   -0.42850
  5 O    -0.00000    0.00359    2.37568
  6 O     0.00000   -0.00083   -3.05719
  7 Mo    0.00000   -0.19247    0.14782
  8 Mo   -0.00000    0.00083   -0.72427
  9 O     2.62567    0.02452   -0.21514
 10 O    -2.62567    0.02452   -0.21514
 11 O    -0.00000    0.00696    2.33772
 12 O    -0.00000    0.01527    0.01056
 13 Mo    0.00000    0.00107    0.00778
 14 Mo   -0.00000    0.02331    0.00328
 15 O     0.00929    0.00013    0.01756
 16 O    -0.00929    0.00013    0.01756
 17 O    -0.00000    0.00239   -0.08052
 18 O    -0.00000    0.00298    0.02522
 19 Mo    0.00000    0.00195    0.01869
 20 Mo   -0.00000    0.06526    0.03051
 21 O    -0.04508    0.00981    0.04886
 22 O     0.04508    0.00981    0.04886
 23 O     0.00000   -0.03502   -0.01092
 24 O     0.00000   -0.00284    0.76918
 25 Mo   -0.00000    0.00098   -3.09305
 26 Mo    0.00000   -0.00331    2.36243
 27 O     2.47654   -0.00088   -0.42869
 28 O    -2.47654   -0.00088   -0.42869
 29 O    -0.00000    0.00989    2.37040
 30 O     0.00000   -0.00762   -3.02238
 31 Mo   -0.00000    0.20811    0.14746
 32 Mo    0.00000   -0.01286   -0.58128
 33 O     2.62583   -0.02037   -0.21599
 34 O    -2.62583   -0.02037   -0.21599
 35 O    -0.00000    0.06661    2.30605
 36 O     0.00000   -0.00328    0.02397
 37 Mo    0.00000   -0.00606    0.01966
 38 Mo    0.00000   -0.00805    0.00636
 39 O    -0.00352   -0.00156    0.01122
 40 O     0.00352   -0.00156    0.01122
 41 O    -0.00000    0.01765   -0.00744
 42 O    -0.00000    0.00267   -0.00617
 43 Mo    0.00000   -0.02210   -0.01157
 44 Mo    0.00000   -0.00817   -0.00582
 45 O     0.03570    0.03330   -0.03968
 46 O    -0.03570    0.03330   -0.03968
 47 O     0.00000   -0.00471    0.01221
 48 O    -0.00000    0.00341    0.76825
 49 Mo    0.00000   -0.00054   -3.08443
 50 Mo   -0.00000    0.00315    2.36377
 51 O     2.46573    0.00010   -0.43004
 52 O    -2.46573    0.00010   -0.43004
 53 O     0.00000   -0.00376    2.37023
 54 O    -0.00000    0.00627   -3.02453
 55 Mo   -0.00000    0.00192    0.38599
 56 Mo   -0.00000    0.00880   -0.59163
 57 O     2.60983    0.00318   -0.24386
 58 O    -2.60983    0.00318   -0.24386
 59 O     0.00000   -0.06186    2.31901
 60 O     0.00000   -0.02112    0.01550
 61 Mo    0.00000   -0.01496    0.00076
 62 Mo    0.00000   -0.02918    0.00165
 63 O     0.00703   -0.01601    0.00088
 64 O    -0.00703   -0.01601    0.00088
 65 O    -0.00000    0.00344   -0.02188
 66 O     0.00000   -0.00171    0.01455
 67 Mo   -0.00000    0.01325    0.00758
 68 Mo    0.00000   -0.03267    0.06796
 69 O     0.00021    0.00202    0.01557
 70 O    -0.00021    0.00202    0.01557
 71 O     0.00000   -0.03209   -0.00498
 72 N     0.00000   -0.02223   -0.04780
 73 N     0.00000   -0.00652    0.14336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo   O   Mo O           
        O   O    N                 
         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    1.475829   24.716784    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.662491   25.813714    ( 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  11:59:19  -3.51   +inf  -629.861581    3      1      
iter:   2  12:01:45  -3.22  -2.87  -630.546416    3      1      
iter:   3  12:04:08  -3.56  -2.15  -629.829395    3      1      
iter:   4  12:06:35  -4.07  -3.23  -629.825154    3      1      
iter:   5  12:08:59  -4.67  -3.76  -629.823673    3      1      
iter:   6  12:11:26  -4.88  -4.28  -629.823186    3      1      
iter:   7  12:13:53  -5.30  -4.39  -629.823141    2      1      
iter:   8  12:16:24  -5.58  -4.35  -629.823333    2      1      
iter:   9  12:18:47  -5.92  -4.59  -629.823307    2      1      
iter:  10  12:21:12  -6.04  -4.61  -629.823625    2      1      
iter:  11  12:23:36  -6.34  -4.51  -629.823528    2      1      
iter:  12  12:26:01  -6.85  -4.53  -629.823315    2      1      
iter:  13  12:28:09  -6.80  -4.62  -629.823477    2      1      
iter:  14  12:30:17  -7.07  -4.80  -629.823349    2      1      
iter:  15  12:32:25  -7.23  -5.09  -629.823380    2      1      
iter:  16  12:34:33  -7.48  -5.20  -629.823340    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243595, -43.821036, 0.038158) |e|*Ang

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

Kinetic:       +212.366578
Potential:     -419.478638
External:        +0.000000
XC:            -434.512664
Entropy (-ST):   -1.303893
Local:          +12.453330
--------------------------
Free energy:   -630.475287
Extrapolated:  -629.823340

Fermi level: -4.82307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.74222    0.06849
  0   316     -4.69519    0.04839
  0   317     -4.61628    0.02495
  0   318     -4.57605    0.01733

  1   315     -4.92613    0.32757
  1   316     -4.91749    0.31997
  1   317     -4.86856    0.27191
  1   318     -4.83595    0.23651



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77031
  1 Mo    0.00000   -0.00715   -3.09230
  2 Mo    0.00000   -0.00013    2.37103
  3 O     2.47765    0.00115   -0.42845
  4 O    -2.47765    0.00115   -0.42845
  5 O    -0.00000    0.00359    2.37602
  6 O     0.00000   -0.00083   -3.05730
  7 Mo    0.00000   -0.19252    0.14789
  8 Mo   -0.00000    0.00082   -0.72469
  9 O     2.62585    0.02453   -0.21503
 10 O    -2.62585    0.02453   -0.21503
 11 O    -0.00000    0.00696    2.33778
 12 O    -0.00000    0.01526    0.01085
 13 Mo    0.00000   -0.00119    0.00613
 14 Mo   -0.00000    0.02332    0.00303
 15 O     0.00939    0.00043    0.01785
 16 O    -0.00939    0.00043    0.01785
 17 O    -0.00000    0.00240   -0.06386
 18 O    -0.00000    0.00293    0.02491
 19 Mo    0.00000    0.00277    0.01786
 20 Mo   -0.00000    0.06548    0.02878
 21 O    -0.04784    0.01310    0.05146
 22 O     0.04784    0.01310    0.05146
 23 O     0.00000   -0.03482   -0.00950
 24 O     0.00000   -0.00283    0.76886
 25 Mo   -0.00000    0.00098   -3.09298
 26 Mo    0.00000   -0.00330    2.36257
 27 O     2.47659   -0.00088   -0.42865
 28 O    -2.47659   -0.00088   -0.42865
 29 O    -0.00000    0.00988    2.37062
 30 O     0.00000   -0.00760   -3.02248
 31 Mo   -0.00000    0.20816    0.14754
 32 Mo    0.00000   -0.01290   -0.58172
 33 O     2.62601   -0.02040   -0.21588
 34 O    -2.62601   -0.02040   -0.21588
 35 O    -0.00000    0.06657    2.30593
 36 O     0.00000   -0.00370    0.02428
 37 Mo    0.00000   -0.00351    0.01753
 38 Mo    0.00000   -0.00805    0.00621
 39 O    -0.00342   -0.00187    0.01151
 40 O     0.00342   -0.00187    0.01151
 41 O    -0.00000    0.01684   -0.00786
 42 O    -0.00000    0.00238   -0.00563
 43 Mo    0.00000   -0.02288   -0.01236
 44 Mo    0.00000   -0.00727   -0.00659
 45 O     0.03255    0.02960   -0.03594
 46 O    -0.03255    0.02960   -0.03594
 47 O     0.00000   -0.00509    0.01323
 48 O    -0.00000    0.00340    0.76792
 49 Mo    0.00000   -0.00053   -3.08438
 50 Mo   -0.00000    0.00314    2.36392
 51 O     2.46577    0.00010   -0.42999
 52 O    -2.46577    0.00010   -0.42999
 53 O     0.00000   -0.00376    2.37048
 54 O    -0.00000    0.00625   -3.02464
 55 Mo   -0.00000    0.00192    0.38612
 56 Mo   -0.00000    0.00886   -0.59215
 57 O     2.60995    0.00318   -0.24374
 58 O    -2.60995    0.00318   -0.24374
 59 O     0.00000   -0.06182    2.31892
 60 O     0.00000   -0.02067    0.01586
 61 Mo    0.00000   -0.01503    0.00140
 62 Mo    0.00000   -0.02916    0.00157
 63 O     0.00699   -0.01602    0.00090
 64 O    -0.00699   -0.01602    0.00090
 65 O    -0.00000    0.00403   -0.02256
 66 O     0.00000   -0.00140    0.01510
 67 Mo   -0.00000    0.01339    0.00525
 68 Mo    0.00000   -0.03299    0.06710
 69 O     0.00057    0.00185    0.01592
 70 O    -0.00057    0.00185    0.01592
 71 O     0.00000   -0.03193   -0.00395
 72 N     0.00000   -0.00800   -0.08492
 73 N     0.00000   -0.03192    0.07617

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    1.474169   24.739491    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.662860   25.837550    ( 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  12:48:21  -2.61   +inf  -629.933525    4      1      
iter:   2  12:50:32  -2.68  -2.62  -632.160126    3      1      
iter:   3  12:52:44  -3.07  -1.90  -629.856397    4      1      
iter:   4  12:54:56  -3.51  -2.82  -629.827578    3      1      
iter:   5  12:57:07  -4.14  -3.44  -629.823941    3      1      
iter:   6  12:59:18  -4.26  -3.87  -629.822632    3      1      
iter:   7  13:01:30  -4.65  -3.99  -629.822138    3      1      
iter:   8  13:03:42  -4.89  -3.92  -629.823134    2      1      
iter:   9  13:05:53  -5.30  -4.09  -629.822078    2      1      
iter:  10  13:08:04  -5.60  -3.87  -629.822666    3      1      
iter:  11  13:10:16  -5.48  -3.93  -629.823500    3      1      
iter:  12  13:12:29  -5.75  -4.02  -629.823146    2      1      
iter:  13  13:14:42  -6.06  -4.22  -629.823122    2      1      
iter:  14  13:16:54  -6.27  -4.25  -629.822682    2      1      
iter:  15  13:19:06  -6.58  -4.71  -629.822879    2      1      
iter:  16  13:21:18  -6.85  -4.57  -629.822903    2      1      
iter:  17  13:23:30  -6.76  -4.46  -629.822542    2      1      
iter:  18  13:25:34  -7.08  -4.47  -629.822681    2      1      
iter:  19  13:27:34  -7.32  -4.85  -629.822715    2      1      
iter:  20  13:29:35  -7.54  -5.09  -629.822794    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243561, -43.830395, 0.048572) |e|*Ang

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

Kinetic:       +211.791650
Potential:     -419.027795
External:        +0.000000
XC:            -434.388925
Entropy (-ST):   -1.303293
Local:          +12.453922
--------------------------
Free energy:   -630.474441
Extrapolated:  -629.822794

Fermi level: -4.81340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.73277    0.06860
  0   316     -4.68510    0.04823
  0   317     -4.60667    0.02496
  0   318     -4.56622    0.01730

  1   315     -4.91620    0.32735
  1   316     -4.90798    0.32012
  1   317     -4.85913    0.27217
  1   318     -4.82582    0.23600



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77046
  1 Mo    0.00000   -0.00719   -3.09254
  2 Mo    0.00000   -0.00014    2.37031
  3 O     2.47696    0.00115   -0.42881
  4 O    -2.47696    0.00115   -0.42881
  5 O    -0.00000    0.00360    2.37616
  6 O     0.00000   -0.00083   -3.05735
  7 Mo    0.00000   -0.19255    0.14715
  8 Mo   -0.00000    0.00081   -0.72641
  9 O     2.62584    0.02459   -0.21545
 10 O    -2.62584    0.02459   -0.21545
 11 O    -0.00000    0.00697    2.33802
 12 O    -0.00000    0.01521    0.01150
 13 Mo    0.00000   -0.00828    0.00057
 14 Mo   -0.00000    0.02328    0.00175
 15 O     0.00953    0.00113    0.01846
 16 O    -0.00953    0.00113    0.01846
 17 O    -0.00000    0.00294   -0.01335
 18 O    -0.00000    0.00285    0.02443
 19 Mo    0.00000    0.00375    0.01420
 20 Mo   -0.00000    0.06350    0.02878
 21 O    -0.05592    0.02256    0.05902
 22 O     0.05592    0.02256    0.05902
 23 O     0.00000   -0.03485   -0.00532
 24 O     0.00000   -0.00278    0.76896
 25 Mo   -0.00000    0.00100   -3.09321
 26 Mo    0.00000   -0.00332    2.36190
 27 O     2.47590   -0.00087   -0.42901
 28 O    -2.47590   -0.00087   -0.42901
 29 O    -0.00000    0.00984    2.37037
 30 O     0.00000   -0.00753   -3.02260
 31 Mo   -0.00000    0.20821    0.14680
 32 Mo    0.00000   -0.01307   -0.58338
 33 O     2.62597   -0.02048   -0.21633
 34 O    -2.62597   -0.02048   -0.21633
 35 O    -0.00000    0.06662    2.30585
 36 O     0.00000   -0.00537    0.02542
 37 Mo   -0.00000    0.00459    0.01023
 38 Mo    0.00000   -0.00780    0.00467
 39 O    -0.00322   -0.00262    0.01222
 40 O     0.00322   -0.00262    0.01222
 41 O    -0.00000    0.01461   -0.00974
 42 O     0.00000    0.00154   -0.00370
 43 Mo    0.00000   -0.02385   -0.01630
 44 Mo    0.00000   -0.00430   -0.00508
 45 O     0.02380    0.01833   -0.02568
 46 O    -0.02380    0.01833   -0.02568
 47 O     0.00000   -0.00732    0.01555
 48 O    -0.00000    0.00335    0.76800
 49 Mo    0.00000   -0.00050   -3.08465
 50 Mo   -0.00000    0.00317    2.36325
 51 O     2.46509    0.00010   -0.43036
 52 O    -2.46509    0.00010   -0.43036
 53 O     0.00000   -0.00375    2.37031
 54 O    -0.00000    0.00618   -3.02477
 55 Mo   -0.00000    0.00190    0.38556
 56 Mo   -0.00000    0.00909   -0.59405
 57 O     2.60983    0.00320   -0.24415
 58 O    -2.60983    0.00320   -0.24415
 59 O     0.00000   -0.06187    2.31884
 60 O     0.00000   -0.01891    0.01723
 61 Mo    0.00000   -0.01510    0.00167
 62 Mo    0.00000   -0.02937    0.00018
 63 O     0.00676   -0.01603    0.00091
 64 O    -0.00676   -0.01603    0.00091
 65 O    -0.00000    0.00529   -0.02570
 66 O     0.00000   -0.00055    0.01680
 67 Mo   -0.00000    0.01361   -0.00255
 68 Mo    0.00000   -0.03492    0.06682
 69 O     0.00133    0.00176    0.01609
 70 O    -0.00133    0.00176    0.01609
 71 O     0.00000   -0.02955   -0.00150
 72 N    -0.00000    0.11723    0.12559
 73 N     0.00000   -0.09729   -0.16432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo       Mo             
                ON     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    1.473171   24.762573    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.662977   25.861208    ( 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  13:36:33  -2.62   +inf  -629.832392    3      1      
iter:   2  13:38:44  -3.36  -3.13  -629.882386    3      1      
iter:   3  13:40:56  -3.74  -2.67  -629.853463    3      1      
iter:   4  13:43:08  -4.22  -2.91  -629.822943    3      1      
iter:   5  13:45:20  -4.39  -3.70  -629.820181    3      1      
iter:   6  13:47:31  -4.50  -3.70  -629.820780    3      1      
iter:   7  13:49:42  -5.17  -4.06  -629.820582    2      1      
iter:   8  13:51:54  -5.29  -3.97  -629.821564    3      1      
iter:   9  13:54:06  -5.48  -4.16  -629.821237    3      1      
iter:  10  13:56:18  -5.69  -4.27  -629.821764    3      1      
iter:  11  13:58:29  -5.83  -4.01  -629.821139    3      1      
iter:  12  14:00:41  -6.07  -4.39  -629.821135    2      1      
iter:  13  14:02:53  -6.53  -4.85  -629.821257    2      1      
iter:  14  14:05:05  -6.89  -4.73  -629.820995    2      1      
iter:  15  14:07:17  -7.31  -4.60  -629.821230    2      1      
iter:  16  14:09:30  -7.46  -4.88  -629.821149    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243471, -43.840108, 0.058966) |e|*Ang

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

Kinetic:       +211.404947
Potential:     -418.731518
External:        +0.000000
XC:            -434.296212
Entropy (-ST):   -1.302957
Local:          +12.453113
--------------------------
Free energy:   -630.472627
Extrapolated:  -629.821149

Fermi level: -4.80320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.72263    0.06863
  0   316     -4.67504    0.04829
  0   317     -4.59667    0.02500
  0   318     -4.55618    0.01733

  1   315     -4.90616    0.32749
  1   316     -4.89755    0.31992
  1   317     -4.84903    0.27228
  1   318     -4.81559    0.23598



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.77004
  1 Mo    0.00000   -0.00722   -3.09201
  2 Mo    0.00000   -0.00014    2.37104
  3 O     2.47726    0.00114   -0.42860
  4 O    -2.47726    0.00114   -0.42860
  5 O    -0.00000    0.00362    2.37690
  6 O     0.00000   -0.00083   -3.05728
  7 Mo    0.00000   -0.19256    0.14705
  8 Mo   -0.00000    0.00079   -0.72730
  9 O     2.62631    0.02465   -0.21544
 10 O    -2.62631    0.02465   -0.21544
 11 O    -0.00000    0.00697    2.33867
 12 O    -0.00000    0.01517    0.01267
 13 Mo    0.00000   -0.01489   -0.00366
 14 Mo   -0.00000    0.02329    0.00092
 15 O     0.00976    0.00188    0.01950
 16 O    -0.00976    0.00188    0.01950
 17 O    -0.00000    0.00285    0.03423
 18 O    -0.00000    0.00280    0.02381
 19 Mo    0.00000    0.00544    0.01198
 20 Mo   -0.00000    0.06388    0.01654
 21 O    -0.06538    0.03262    0.06744
 22 O     0.06538    0.03262    0.06744
 23 O     0.00000   -0.03467   -0.00072
 24 O     0.00000   -0.00274    0.76849
 25 Mo   -0.00000    0.00102   -3.09267
 26 Mo    0.00000   -0.00330    2.36274
 27 O     2.47619   -0.00086   -0.42879
 28 O    -2.47619   -0.00086   -0.42879
 29 O    -0.00000    0.00982    2.37076
 30 O     0.00000   -0.00751   -3.02252
 31 Mo   -0.00000    0.20821    0.14671
 32 Mo    0.00000   -0.01322   -0.58425
 33 O     2.62642   -0.02056   -0.21634
 34 O    -2.62642   -0.02056   -0.21634
 35 O    -0.00000    0.06659    2.30600
 36 O     0.00000   -0.00674    0.02686
 37 Mo   -0.00000    0.01205    0.00465
 38 Mo    0.00000   -0.00771    0.00431
 39 O    -0.00297   -0.00340    0.01334
 40 O     0.00297   -0.00340    0.01334
 41 O    -0.00000    0.01220   -0.01031
 42 O     0.00000    0.00078   -0.00210
 43 Mo    0.00000   -0.02548   -0.01838
 44 Mo    0.00000   -0.00285   -0.00533
 45 O     0.01354    0.00662   -0.01455
 46 O    -0.01354    0.00662   -0.01455
 47 O     0.00000   -0.00863    0.01836
 48 O    -0.00000    0.00331    0.76752
 49 Mo    0.00000   -0.00047   -3.08416
 50 Mo   -0.00000    0.00316    2.36410
 51 O     2.46539    0.00010   -0.43016
 52 O    -2.46539    0.00010   -0.43016
 53 O     0.00000   -0.00376    2.37075
 54 O    -0.00000    0.00616   -3.02470
 55 Mo   -0.00000    0.00190    0.38554
 56 Mo   -0.00000    0.00931   -0.59509
 57 O     2.61016    0.00320   -0.24410
 58 O    -2.61016    0.00320   -0.24410
 59 O     0.00000   -0.06183    2.31899
 60 O     0.00000   -0.01755    0.01886
 61 Mo    0.00000   -0.01519    0.00289
 62 Mo    0.00000   -0.02942   -0.00009
 63 O     0.00646   -0.01605    0.00113
 64 O    -0.00646   -0.01605    0.00113
 65 O    -0.00000    0.00703   -0.02746
 66 O     0.00000    0.00015    0.01838
 67 Mo   -0.00000    0.01397   -0.00847
 68 Mo    0.00000   -0.03555    0.06429
 69 O     0.00192    0.00145    0.01690
 70 O    -0.00192    0.00145    0.01690
 71 O     0.00000   -0.02833    0.00122
 72 N    -0.00000    0.11906    0.29891
 73 N     0.00000   -0.12001   -0.39532

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo       Mo             
                ON     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    1.470525   24.785356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.663381   25.882351    ( 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  14:29:17  -2.68   +inf  -629.833873    3      1      
iter:   2  14:31:29  -3.30  -3.06  -630.037875    3      1      
iter:   3  14:33:41  -3.69  -2.40  -629.825959    3      1      
iter:   4  14:35:52  -4.12  -3.19  -629.819095    3      1      
iter:   5  14:38:03  -4.38  -3.73  -629.816759    3      1      
iter:   6  14:40:13  -4.55  -3.85  -629.817308    3      1      
iter:   7  14:42:22  -5.34  -4.24  -629.817116    2      1      
iter:   8  14:44:44  -5.50  -4.12  -629.817907    3      1      
iter:   9  14:47:09  -5.55  -4.17  -629.817335    3      1      
iter:  10  14:49:35  -5.70  -4.10  -629.817550    3      1      
iter:  11  14:52:04  -6.10  -4.17  -629.817768    3      1      
iter:  12  14:54:32  -6.42  -4.35  -629.817432    2      1      
iter:  13  14:56:53  -6.52  -4.80  -629.817414    2      1      
iter:  14  14:59:13  -6.76  -4.80  -629.817296    2      1      
iter:  15  15:01:33  -7.02  -4.57  -629.817498    2      1      
iter:  16  15:03:51  -7.50  -4.96  -629.817395    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243412, -43.852037, 0.071043) |e|*Ang

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

Kinetic:       +211.332648
Potential:     -418.686039
External:        +0.000000
XC:            -434.269605
Entropy (-ST):   -1.302605
Local:          +12.456904
--------------------------
Free energy:   -630.468697
Extrapolated:  -629.817395

Fermi level: -4.79152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.71098    0.06864
  0   316     -4.66359    0.04837
  0   317     -4.58522    0.02505
  0   318     -4.54462    0.01735

  1   315     -4.89465    0.32763
  1   316     -4.88562    0.31969
  1   317     -4.83750    0.27243
  1   318     -4.80390    0.23596



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76911
  1 Mo    0.00000   -0.00725   -3.09218
  2 Mo    0.00000   -0.00015    2.37074
  3 O     2.47764    0.00114   -0.42881
  4 O    -2.47764    0.00114   -0.42881
  5 O    -0.00000    0.00363    2.37790
  6 O     0.00000   -0.00083   -3.05688
  7 Mo    0.00000   -0.19257    0.14758
  8 Mo   -0.00000    0.00077   -0.72718
  9 O     2.62665    0.02471   -0.21499
 10 O    -2.62665    0.02471   -0.21499
 11 O    -0.00000    0.00698    2.33922
 12 O    -0.00000    0.01514    0.01387
 13 Mo    0.00000   -0.02089   -0.00854
 14 Mo   -0.00000    0.02327   -0.00069
 15 O     0.00959    0.00247    0.02022
 16 O    -0.00959    0.00247    0.02022
 17 O    -0.00000    0.00401    0.07970
 18 O    -0.00000    0.00271    0.02274
 19 Mo    0.00000    0.00626    0.01216
 20 Mo   -0.00000    0.05739   -0.01154
 21 O    -0.07382    0.04132    0.07961
 22 O     0.07382    0.04132    0.07961
 23 O     0.00000   -0.03460    0.00618
 24 O     0.00000   -0.00269    0.76752
 25 Mo   -0.00000    0.00102   -3.09283
 26 Mo    0.00000   -0.00328    2.36252
 27 O     2.47657   -0.00086   -0.42901
 28 O    -2.47657   -0.00086   -0.42901
 29 O    -0.00000    0.00978    2.37135
 30 O     0.00000   -0.00748   -3.02213
 31 Mo   -0.00000    0.20824    0.14725
 32 Mo    0.00000   -0.01337   -0.58403
 33 O     2.62674   -0.02065   -0.21593
 34 O    -2.62674   -0.02065   -0.21593
 35 O    -0.00000    0.06656    2.30607
 36 O     0.00000   -0.00808    0.02809
 37 Mo   -0.00000    0.01906   -0.00202
 38 Mo    0.00000   -0.00745    0.00309
 39 O    -0.00309   -0.00402    0.01418
 40 O     0.00309   -0.00402    0.01418
 41 O    -0.00000    0.01009   -0.01238
 42 O     0.00000   -0.00007   -0.00048
 43 Mo    0.00000   -0.02609   -0.01838
 44 Mo    0.00000    0.00142   -0.00437
 45 O     0.00387   -0.00399    0.00116
 46 O    -0.00387   -0.00399    0.00116
 47 O     0.00000   -0.01026    0.02357
 48 O    -0.00000    0.00325    0.76652
 49 Mo    0.00000   -0.00043   -3.08437
 50 Mo   -0.00000    0.00315    2.36389
 51 O     2.46578    0.00009   -0.43037
 52 O    -2.46578    0.00009   -0.43037
 53 O     0.00000   -0.00376    2.37146
 54 O    -0.00000    0.00613   -3.02434
 55 Mo   -0.00000    0.00188    0.38621
 56 Mo   -0.00000    0.00952   -0.59513
 57 O     2.61040    0.00322   -0.24368
 58 O    -2.61040    0.00322   -0.24368
 59 O     0.00000   -0.06180    2.31910
 60 O     0.00000   -0.01608    0.02043
 61 Mo    0.00000   -0.01525    0.00328
 62 Mo    0.00000   -0.02961   -0.00116
 63 O     0.00597   -0.01607    0.00111
 64 O    -0.00597   -0.01607    0.00111
 65 O    -0.00000    0.00802   -0.03079
 66 O    -0.00000    0.00096    0.01979
 67 Mo   -0.00000    0.01409   -0.01202
 68 Mo    0.00000   -0.03833    0.06464
 69 O     0.00174    0.00125    0.01997
 70 O    -0.00174    0.00125    0.01997
 71 O     0.00000   -0.02679    0.00642
 72 N    -0.00000    0.11492    0.05272
 73 N     0.00000   -0.12330   -0.32851

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo       Mo             
                ON     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    1.470492   24.808127    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.664749   25.905026    ( 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  15:14:39  -2.64   +inf  -629.900730    4      1      
iter:   2  15:17:05  -2.77  -2.67  -631.645973    3      1      
iter:   3  15:19:32  -3.16  -1.95  -629.836996    4      1      
iter:   4  15:21:57  -3.57  -2.89  -629.815523    3      1      
iter:   5  15:24:23  -4.19  -3.53  -629.813083    3      1      
iter:   6  15:26:47  -4.27  -3.91  -629.811924    3      1      
iter:   7  15:29:13  -4.75  -4.04  -629.811560    3      1      
iter:   8  15:31:41  -5.00  -4.01  -629.812485    2      1      
iter:   9  15:34:10  -5.44  -4.13  -629.811523    2      1      
iter:  10  15:36:39  -5.71  -3.96  -629.812059    3      1      
iter:  11  15:39:05  -5.53  -3.94  -629.812820    3      1      
iter:  12  15:41:29  -5.91  -4.02  -629.812468    2      1      
iter:  13  15:43:56  -6.19  -4.24  -629.812262    2      1      
iter:  14  15:46:23  -6.41  -4.46  -629.811982    2      1      
iter:  15  15:48:51  -6.86  -4.74  -629.812303    2      1      
iter:  16  15:51:14  -6.95  -4.48  -629.812159    2      1      
iter:  17  15:53:32  -6.94  -4.63  -629.811891    2      1      
iter:  18  15:55:51  -7.27  -4.53  -629.812038    2      1      
iter:  19  15:58:10  -7.62  -5.02  -629.812071    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243374, -43.860488, 0.081682) |e|*Ang

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

Kinetic:       +211.099461
Potential:     -418.516499
External:        +0.000000
XC:            -434.205633
Entropy (-ST):   -1.302095
Local:          +12.461648
--------------------------
Free energy:   -630.463118
Extrapolated:  -629.812071

Fermi level: -4.78141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.70097    0.06869
  0   316     -4.65327    0.04829
  0   317     -4.57520    0.02507
  0   318     -4.53423    0.01730

  1   315     -4.88432    0.32743
  1   316     -4.87558    0.31975
  1   317     -4.82765    0.27270
  1   318     -4.79351    0.23564



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76909
  1 Mo    0.00000   -0.00727   -3.09160
  2 Mo    0.00000   -0.00015    2.37094
  3 O     2.47743    0.00113   -0.42879
  4 O    -2.47743    0.00113   -0.42879
  5 O    -0.00000    0.00363    2.37846
  6 O     0.00000   -0.00083   -3.05663
  7 Mo    0.00000   -0.19258    0.14717
  8 Mo   -0.00000    0.00077   -0.72826
  9 O     2.62653    0.02478   -0.21520
 10 O    -2.62653    0.02478   -0.21520
 11 O    -0.00000    0.00699    2.33923
 12 O    -0.00000    0.01515    0.01470
 13 Mo    0.00000   -0.02705   -0.01360
 14 Mo   -0.00000    0.02326   -0.00173
 15 O     0.00955    0.00310    0.02076
 16 O    -0.00955    0.00310    0.02076
 17 O    -0.00000    0.00341    0.12252
 18 O    -0.00000    0.00260    0.02196
 19 Mo    0.00000    0.00665    0.00795
 20 Mo   -0.00000    0.05805   -0.04650
 21 O    -0.08111    0.04995    0.08678
 22 O     0.08111    0.04995    0.08678
 23 O     0.00000   -0.03438    0.01043
 24 O     0.00000   -0.00264    0.76744
 25 Mo   -0.00000    0.00104   -3.09224
 26 Mo    0.00000   -0.00330    2.36278
 27 O     2.47635   -0.00085   -0.42900
 28 O    -2.47635   -0.00085   -0.42900
 29 O    -0.00000    0.00973    2.37157
 30 O     0.00000   -0.00742   -3.02196
 31 Mo   -0.00000    0.20825    0.14684
 32 Mo    0.00000   -0.01349   -0.58505
 33 O     2.62660   -0.02074   -0.21615
 34 O    -2.62660   -0.02074   -0.21615
 35 O    -0.00000    0.06659    2.30555
 36 O     0.00000   -0.00966    0.02924
 37 Mo   -0.00000    0.02578   -0.00801
 38 Mo    0.00000   -0.00727    0.00192
 39 O    -0.00309   -0.00468    0.01474
 40 O     0.00309   -0.00468    0.01474
 41 O    -0.00000    0.00822   -0.01467
 42 O     0.00000   -0.00071    0.00144
 43 Mo    0.00000   -0.02656   -0.02282
 44 Mo   -0.00000    0.00509   -0.00568
 45 O    -0.00392   -0.01375    0.01038
 46 O     0.00392   -0.01375    0.01038
 47 O     0.00000   -0.01220    0.02582
 48 O    -0.00000    0.00321    0.76643
 49 Mo    0.00000   -0.00042   -3.08380
 50 Mo   -0.00000    0.00317    2.36414
 51 O     2.46556    0.00009   -0.43037
 52 O    -2.46556    0.00009   -0.43037
 53 O     0.00000   -0.00373    2.37173
 54 O    -0.00000    0.00606   -3.02418
 55 Mo   -0.00000    0.00187    0.38592
 56 Mo   -0.00000    0.00968   -0.59621
 57 O     2.61020    0.00322   -0.24389
 58 O    -2.61020    0.00322   -0.24389
 59 O     0.00000   -0.06182    2.31855
 60 O     0.00000   -0.01459    0.02163
 61 Mo    0.00000   -0.01531    0.00354
 62 Mo    0.00000   -0.02977   -0.00216
 63 O     0.00587   -0.01609    0.00107
 64 O    -0.00587   -0.01609    0.00107
 65 O    -0.00000    0.00945   -0.03381
 66 O    -0.00000    0.00166    0.02155
 67 Mo   -0.00000    0.01438   -0.02041
 68 Mo    0.00000   -0.04056    0.06299
 69 O     0.00288    0.00105    0.01974
 70 O    -0.00288    0.00105    0.01974
 71 O     0.00000   -0.02500    0.00855
 72 N    -0.00000    0.11631    0.12431
 73 N     0.00000   -0.10416   -0.39433

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo       Mo             
                ON     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    1.469664   24.830272    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.666186   25.926732    ( 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  16:05:14  -2.68   +inf  -629.827215    3      1      
iter:   2  16:07:39  -3.27  -3.02  -630.095686    3      1      
iter:   3  16:10:05  -3.69  -2.34  -629.815163    3      1      
iter:   4  16:12:31  -4.13  -3.19  -629.809152    3      1      
iter:   5  16:14:53  -4.39  -3.64  -629.806026    3      1      
iter:   6  16:17:17  -4.53  -3.79  -629.806593    3      1      
iter:   7  16:19:42  -5.35  -4.16  -629.806432    2      1      
iter:   8  16:22:08  -5.54  -4.05  -629.807003    2      1      
iter:   9  16:24:33  -5.59  -4.40  -629.807034    3      1      
iter:  10  16:26:57  -5.72  -4.17  -629.807070    3      1      
iter:  11  16:29:21  -6.02  -4.10  -629.807428    3      1      
iter:  12  16:31:42  -6.18  -4.18  -629.806522    2      1      
iter:  13  16:34:01  -6.33  -4.25  -629.806848    2      1      
iter:  14  16:36:22  -6.76  -4.75  -629.806741    2      1      
iter:  15  16:38:42  -7.03  -4.61  -629.806878    2      1      
iter:  16  16:40:57  -7.70  -5.10  -629.806823    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243299, -43.868890, 0.090959) |e|*Ang

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

Kinetic:       +210.926108
Potential:     -418.386062
External:        +0.000000
XC:            -434.155706
Entropy (-ST):   -1.301819
Local:          +12.459748
--------------------------
Free energy:   -630.457732
Extrapolated:  -629.806823

Fermi level: -4.77247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.69214    0.06874
  0   316     -4.64448    0.04835
  0   317     -4.56644    0.02512
  0   318     -4.52563    0.01736

  1   315     -4.87562    0.32764
  1   316     -4.86640    0.31954
  1   317     -4.81880    0.27280
  1   318     -4.78450    0.23557



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76850
  1 Mo    0.00000   -0.00731   -3.09199
  2 Mo    0.00000   -0.00016    2.37066
  3 O     2.47760    0.00112   -0.42891
  4 O    -2.47760    0.00112   -0.42891
  5 O    -0.00000    0.00364    2.37919
  6 O     0.00000   -0.00083   -3.05692
  7 Mo    0.00000   -0.19262    0.14722
  8 Mo   -0.00000    0.00076   -0.72903
  9 O     2.62719    0.02484   -0.21502
 10 O    -2.62719    0.02484   -0.21502
 11 O    -0.00000    0.00699    2.33992
 12 O    -0.00000    0.01512    0.01596
 13 Mo    0.00000   -0.03259   -0.01663
 14 Mo   -0.00000    0.02327   -0.00200
 15 O     0.00964    0.00365    0.02176
 16 O    -0.00964    0.00365    0.02176
 17 O    -0.00000    0.00348    0.15871
 18 O    -0.00000    0.00257    0.02153
 19 Mo   -0.00000    0.00831    0.00735
 20 Mo   -0.00000    0.05694   -0.07908
 21 O    -0.08975    0.05858    0.09587
 22 O     0.08975    0.05858    0.09587
 23 O     0.00000   -0.03420    0.01398
 24 O     0.00000   -0.00260    0.76680
 25 Mo   -0.00000    0.00107   -3.09262
 26 Mo    0.00000   -0.00328    2.36256
 27 O     2.47651   -0.00084   -0.42912
 28 O    -2.47651   -0.00084   -0.42912
 29 O    -0.00000    0.00971    2.37197
 30 O     0.00000   -0.00741   -3.02227
 31 Mo   -0.00000    0.20829    0.14690
 32 Mo    0.00000   -0.01362   -0.58575
 33 O     2.62725   -0.02080   -0.21599
 34 O    -2.62725   -0.02080   -0.21599
 35 O    -0.00000    0.06657    2.30596
 36 O     0.00000   -0.01076    0.03048
 37 Mo   -0.00000    0.03201   -0.01214
 38 Mo    0.00000   -0.00709    0.00171
 39 O    -0.00299   -0.00526    0.01579
 40 O     0.00299   -0.00526    0.01579
 41 O    -0.00000    0.00634   -0.01509
 42 O     0.00000   -0.00148    0.00309
 43 Mo    0.00000   -0.02815   -0.02331
 44 Mo   -0.00000    0.00650   -0.00547
 45 O    -0.01324   -0.02384    0.02166
 46 O     0.01324   -0.02384    0.02166
 47 O     0.00000   -0.01328    0.02858
 48 O    -0.00000    0.00316    0.76578
 49 Mo    0.00000   -0.00040   -3.08423
 50 Mo   -0.00000    0.00316    2.36394
 51 O     2.46573    0.00009   -0.43050
 52 O    -2.46573    0.00009   -0.43050
 53 O     0.00000   -0.00373    2.37218
 54 O    -0.00000    0.00606   -3.02450
 55 Mo   -0.00000    0.00186    0.38610
 56 Mo   -0.00000    0.00986   -0.59707
 57 O     2.61074    0.00323   -0.24369
 58 O    -2.61074    0.00323   -0.24369
 59 O     0.00000   -0.06179    2.31897
 60 O     0.00000   -0.01349    0.02304
 61 Mo    0.00000   -0.01536    0.00512
 62 Mo    0.00000   -0.02990   -0.00229
 63 O     0.00548   -0.01610    0.00138
 64 O    -0.00548   -0.01610    0.00138
 65 O    -0.00000    0.01073   -0.03514
 66 O    -0.00000    0.00239    0.02313
 67 Mo   -0.00000    0.01469   -0.02471
 68 Mo    0.00000   -0.04128    0.06138
 69 O     0.00297    0.00081    0.02126
 70 O    -0.00297    0.00081    0.02126
 71 O     0.00000   -0.02403    0.01126
 72 N    -0.00000    0.15387    0.23398
 73 N     0.00000   -0.12000   -0.43329

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          OMo       Mo             
                ON     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    1.468608   24.852108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.667309   25.947589    ( 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  16:53:25  -2.72   +inf  -629.865411    3      1      
iter:   2  16:55:46  -2.91  -2.74  -631.037729    3      1      
iter:   3  16:58:06  -3.28  -2.04  -629.819753    4      1      
iter:   4  17:00:26  -3.70  -2.97  -629.804135    3      1      
iter:   5  17:02:47  -4.29  -3.65  -629.802409    3      1      
iter:   6  17:04:56  -4.36  -4.00  -629.801515    3      1      
iter:   7  17:07:02  -4.97  -4.09  -629.801312    2      1      
iter:   8  17:09:09  -5.16  -4.11  -629.802221    2      1      
iter:   9  17:11:15  -5.60  -4.11  -629.801337    2      1      
iter:  10  17:13:22  -5.68  -4.10  -629.801871    2      1      
iter:  11  17:15:28  -5.62  -4.17  -629.802336    3      1      
iter:  12  17:17:34  -6.13  -4.03  -629.802032    2      1      
iter:  13  17:19:41  -6.38  -4.35  -629.801704    2      1      
iter:  14  17:21:47  -6.61  -4.84  -629.801895    2      1      
iter:  15  17:23:54  -6.77  -4.58  -629.801551    2      1      
iter:  16  17:26:00  -7.26  -4.62  -629.801640    2      1      
iter:  17  17:28:07  -7.45  -4.88  -629.801641    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243255, -43.877512, 0.100868) |e|*Ang

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

Kinetic:       +210.851426
Potential:     -418.331893
External:        +0.000000
XC:            -434.128731
Entropy (-ST):   -1.301490
Local:          +12.458302
--------------------------
Free energy:   -630.452386
Extrapolated:  -629.801641

Fermi level: -4.76283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.68252    0.06875
  0   316     -4.63490    0.04837
  0   317     -4.55695    0.02515
  0   318     -4.51587    0.01734

  1   315     -4.86595    0.32763
  1   316     -4.85663    0.31943
  1   317     -4.80932    0.27297
  1   318     -4.77481    0.23552



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.76814
  1 Mo    0.00000   -0.00733   -3.09127
  2 Mo    0.00000   -0.00016    2.37116
  3 O     2.47792    0.00113   -0.42881
  4 O    -2.47792    0.00113   -0.42881
  5 O    -0.00000    0.00365    2.37979
  6 O     0.00000   -0.00083   -3.05642
  7 Mo    0.00000   -0.19259    0.14726
  8 Mo   -0.00000    0.00075   -0.72913
  9 O     2.62721    0.02489   -0.21482
 10 O    -2.62721    0.02489   -0.21482
 11 O    -0.00000    0.00699    2.34029
 12 O    -0.00000    0.01513    0.01700
 13 Mo    0.00000   -0.03776   -0.02092
 14 Mo   -0.00000    0.02325   -0.00308
 15 O     0.00955    0.00416    0.02237
 16 O    -0.00955    0.00416    0.02237
 17 O    -0.00000    0.00357    0.19507
 18 O    -0.00000    0.00246    0.02050
 19 Mo   -0.00000    0.00834    0.00612
 20 Mo   -0.00000    0.05414   -0.12245
 21 O    -0.09669    0.06586    0.10498
 22 O     0.09669    0.06586    0.10498
 23 O     0.00000   -0.03421    0.01905
 24 O     0.00000   -0.00257    0.76639
 25 Mo   -0.00000    0.00108   -3.09190
 26 Mo    0.00000   -0.00328    2.36316
 27 O     2.47683   -0.00085   -0.42902
 28 O    -2.47683   -0.00085   -0.42902
 29 O    -0.00000    0.00966    2.37226
 30 O     0.00000   -0.00736   -3.02178
 31 Mo   -0.00000    0.20826    0.14694
 32 Mo    0.00000   -0.01373   -0.58581
 33 O     2.62725   -0.02087   -0.21580
 34 O    -2.62725   -0.02087   -0.21580
 35 O    -0.00000    0.06654    2.30575
 36 O     0.00000   -0.01204    0.03153
 37 Mo   -0.00000    0.03776   -0.01739
 38 Mo    0.00000   -0.00700    0.00081
 39 O    -0.00306   -0.00578    0.01645
 40 O     0.00306   -0.00578    0.01645
 41 O    -0.00000    0.00464   -0.01712
 42 O     0.00000   -0.00215    0.00482
 43 Mo    0.00000   -0.02812   -0.02495
 44 Mo   -0.00000    0.01049   -0.00622
 45 O    -0.02073   -0.03238    0.03271
 46 O     0.02073   -0.03238    0.03271
 47 O     0.00000   -0.01440    0.03186
 48 O    -0.00000    0.00313    0.76536
 49 Mo    0.00000   -0.00038   -3.08352
 50 Mo   -0.00000    0.00317    2.36454
 51 O     2.46607    0.00009   -0.43040
 52 O    -2.46607    0.00009   -0.43040
 53 O     0.00000   -0.00371    2.37253
 54 O    -0.00000    0.00601   -3.02402
 55 Mo   -0.00000    0.00185    0.38621
 56 Mo   -0.00000    0.01002   -0.59723
 57 O     2.61068    0.00323   -0.24350
 58 O    -2.61068    0.00323   -0.24350
 59 O     0.00000   -0.06176    2.31876
 60 O     0.00000   -0.01223    0.02423
 61 Mo    0.00000   -0.01538    0.00512
 62 Mo    0.00000   -0.02995   -0.00307
 63 O     0.00530   -0.01612    0.00141
 64 O    -0.00530   -0.01612    0.00141
 65 O    -0.00000    0.01176   -0.03814
 66 O    -0.00000    0.00307    0.02473
 67 Mo   -0.00000    0.01484   -0.02941
 68 Mo    0.00000   -0.04366    0.06088
 69 O     0.00343    0.00065    0.02270
 70 O    -0.00343    0.00065    0.02270
 71 O     0.00000   -0.02294    0.01454
 72 N    -0.00000    0.14529    0.20570
 73 N     0.00000   -0.13607   -0.42762

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          O         Mo             
           Mo   ON     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    1.468206   24.874107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.668579   25.968761    ( 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  17:41:35  -2.72   +inf  -629.876055    3      1      
iter:   2  17:43:55  -2.83  -2.69  -631.436668    3      1      
iter:   3  17:46:19  -3.20  -1.98  -629.813839    4      1      
iter:   4  17:48:45  -3.67  -3.00  -629.801151    3      1      
iter:   5  17:51:13  -4.28  -3.57  -629.798949    3      1      
iter:   6  17:53:40  -4.34  -3.97  -629.797873    3      1      
iter:   7  17:56:04  -4.87  -4.07  -629.797734    2      1      
iter:   8  17:58:29  -5.09  -4.15  -629.798366    2      1      
iter:   9  18:00:53  -5.52  -4.23  -629.797446    2      1      
iter:  10  18:03:17  -5.75  -3.91  -629.797916    3      1      
iter:  11  18:05:41  -5.54  -3.90  -629.799094    3      1      
iter:  12  18:08:08  -5.99  -3.93  -629.798328    2      1      
iter:  13  18:10:33  -6.26  -4.36  -629.798180    2      1      
iter:  14  18:12:58  -6.54  -4.59  -629.797994    2      1      
iter:  15  18:15:22  -6.87  -4.83  -629.798150    2      1      
iter:  16  18:17:47  -7.11  -4.68  -629.798162    2      1      
iter:  17  18:20:06  -7.20  -4.67  -629.797914    2      1      
iter:  18  18:22:25  -7.53  -4.63  -629.798063    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243211, -43.885179, 0.110624) |e|*Ang

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

Kinetic:       +210.780851
Potential:     -418.278922
External:        +0.000000
XC:            -434.102073
Entropy (-ST):   -1.301000
Local:          +12.452580
--------------------------
Free energy:   -630.448563
Extrapolated:  -629.798063

Fermi level: -4.75367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.67349    0.06881
  0   316     -4.62548    0.04827
  0   317     -4.54785    0.02516
  0   318     -4.50648    0.01730

  1   315     -4.85657    0.32743
  1   316     -4.84758    0.31952
  1   317     -4.80044    0.27327
  1   318     -4.76532    0.23515



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.76804
  1 Mo    0.00000   -0.00737   -3.09119
  2 Mo    0.00000   -0.00016    2.37090
  3 O     2.47742    0.00111   -0.42897
  4 O    -2.47742    0.00111   -0.42897
  5 O    -0.00000    0.00365    2.38025
  6 O     0.00000   -0.00082   -3.05645
  7 Mo    0.00000   -0.19263    0.14682
  8 Mo   -0.00000    0.00075   -0.73042
  9 O     2.62709    0.02495   -0.21514
 10 O    -2.62709    0.02495   -0.21514
 11 O    -0.00000    0.00700    2.34030
 12 O    -0.00000    0.01512    0.01789
 13 Mo    0.00000   -0.04273   -0.02494
 14 Mo   -0.00000    0.02325   -0.00452
 15 O     0.00955    0.00472    0.02257
 16 O    -0.00955    0.00472    0.02257
 17 O    -0.00000    0.00316    0.22829
 18 O    -0.00000    0.00241    0.01971
 19 Mo   -0.00000    0.00877    0.00351
 20 Mo   -0.00000    0.05389   -0.16616
 21 O    -0.10366    0.07370    0.11244
 22 O     0.10366    0.07370    0.11244
 23 O     0.00000   -0.03390    0.02337
 24 O     0.00000   -0.00253    0.76623
 25 Mo   -0.00000    0.00111   -3.09181
 26 Mo    0.00000   -0.00329    2.36295
 27 O     2.47633   -0.00083   -0.42918
 28 O    -2.47633   -0.00083   -0.42918
 29 O    -0.00000    0.00961    2.37243
 30 O     0.00000   -0.00728   -3.02188
 31 Mo   -0.00000    0.20831    0.14651
 32 Mo    0.00000   -0.01382   -0.58697
 33 O     2.62712   -0.02095   -0.21614
 34 O    -2.62712   -0.02095   -0.21614
 35 O    -0.00000    0.06656    2.30537
 36 O     0.00000   -0.01334    0.03258
 37 Mo   -0.00000    0.04327   -0.02226
 38 Mo    0.00000   -0.00678   -0.00104
 39 O    -0.00303   -0.00636    0.01669
 40 O     0.00303   -0.00636    0.01669
 41 O    -0.00000    0.00311   -0.01942
 42 O     0.00000   -0.00280    0.00644
 43 Mo    0.00000   -0.02869   -0.02746
 44 Mo   -0.00000    0.01306   -0.00611
 45 O    -0.02841   -0.04141    0.04229
 46 O     0.02841   -0.04141    0.04229
 47 O     0.00000   -0.01663    0.03481
 48 O    -0.00000    0.00309    0.76520
 49 Mo    0.00000   -0.00036   -3.08346
 50 Mo   -0.00000    0.00318    2.36433
 51 O     2.46556    0.00009   -0.43057
 52 O    -2.46556    0.00009   -0.43057
 53 O     0.00000   -0.00367    2.37274
 54 O    -0.00000    0.00593   -3.02414
 55 Mo   -0.00000    0.00184    0.38599
 56 Mo   -0.00000    0.01015   -0.59846
 57 O     2.61048    0.00324   -0.24381
 58 O    -2.61048    0.00324   -0.24381
 59 O     0.00000   -0.06177    2.31837
 60 O     0.00000   -0.01099    0.02535
 61 Mo    0.00000   -0.01542    0.00507
 62 Mo    0.00000   -0.03014   -0.00475
 63 O     0.00516   -0.01614    0.00120
 64 O    -0.00516   -0.01614    0.00120
 65 O    -0.00000    0.01289   -0.04096
 66 O    -0.00000    0.00373    0.02616
 67 Mo   -0.00000    0.01510   -0.03601
 68 Mo    0.00000   -0.04528    0.05972
 69 O     0.00445    0.00047    0.02276
 70 O    -0.00445    0.00047    0.02276
 71 O     0.00000   -0.02088    0.01736
 72 N    -0.00000    0.14810    0.17525
 73 N     0.00000   -0.14740   -0.38946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.468407   24.895587    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.669630   25.989917    ( 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  18:29:48  -2.75   +inf  -629.808527    3      1      
iter:   2  18:32:16  -3.39  -3.10  -629.979668    3      1      
iter:   3  18:34:42  -3.79  -2.43  -629.800314    3      1      
iter:   4  18:37:07  -4.24  -3.26  -629.795610    3      1      
iter:   5  18:39:33  -4.39  -3.68  -629.792748    3      1      
iter:   6  18:41:59  -4.65  -3.79  -629.793526    3      1      
iter:   7  18:44:24  -5.51  -4.23  -629.793271    2      1      
iter:   8  18:46:48  -5.57  -4.07  -629.793969    3      1      
iter:   9  18:49:12  -5.73  -4.30  -629.793767    3      1      
iter:  10  18:51:37  -5.90  -4.23  -629.794188    3      1      
iter:  11  18:54:03  -6.16  -4.09  -629.793974    3      1      
iter:  12  18:56:29  -6.12  -4.38  -629.792983    2      1      
iter:  13  18:58:54  -6.32  -3.96  -629.793658    2      1      
iter:  14  19:01:18  -6.91  -4.76  -629.793607    2      1      
iter:  15  19:03:43  -7.01  -4.72  -629.793738    2      1      
iter:  16  19:06:09  -7.72  -5.05  -629.793650    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243138, -43.891687, 0.118333) |e|*Ang

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

Kinetic:       +210.683827
Potential:     -418.203184
External:        +0.000000
XC:            -434.069457
Entropy (-ST):   -1.300794
Local:          +12.445561
--------------------------
Free energy:   -630.444047
Extrapolated:  -629.793650

Fermi level: -4.74617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.66606    0.06884
  0   316     -4.61815    0.04834
  0   317     -4.54052    0.02520
  0   318     -4.49925    0.01734

  1   315     -4.84929    0.32762
  1   316     -4.83985    0.31931
  1   317     -4.79303    0.27335
  1   318     -4.75779    0.23512



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.76757
  1 Mo    0.00000   -0.00741   -3.09132
  2 Mo    0.00000   -0.00017    2.37085
  3 O     2.47769    0.00110   -0.42903
  4 O    -2.47769    0.00110   -0.42903
  5 O    -0.00000    0.00365    2.38072
  6 O     0.00000   -0.00083   -3.05658
  7 Mo    0.00000   -0.19266    0.14684
  8 Mo   -0.00000    0.00075   -0.73120
  9 O     2.62763    0.02499   -0.21500
 10 O    -2.62763    0.02499   -0.21500
 11 O    -0.00000    0.00700    2.34085
 12 O    -0.00000    0.01511    0.01893
 13 Mo    0.00000   -0.04748   -0.02740
 14 Mo   -0.00000    0.02326   -0.00460
 15 O     0.00959    0.00513    0.02336
 16 O    -0.00959    0.00513    0.02336
 17 O    -0.00000    0.00234    0.25685
 18 O    -0.00000    0.00238    0.01935
 19 Mo   -0.00000    0.00992    0.00267
 20 Mo   -0.00000    0.05525   -0.20798
 21 O    -0.11115    0.08105    0.12065
 22 O     0.11115    0.08105    0.12065
 23 O     0.00000   -0.03364    0.02547
 24 O     0.00000   -0.00249    0.76572
 25 Mo   -0.00000    0.00115   -3.09193
 26 Mo    0.00000   -0.00327    2.36296
 27 O     2.47660   -0.00082   -0.42924
 28 O    -2.47660   -0.00082   -0.42924
 29 O    -0.00000    0.00960    2.37264
 30 O     0.00000   -0.00731   -3.02200
 31 Mo   -0.00000    0.20834    0.14654
 32 Mo    0.00000   -0.01394   -0.58777
 33 O     2.62765   -0.02099   -0.21600
 34 O    -2.62765   -0.02099   -0.21600
 35 O    -0.00000    0.06656    2.30566
 36 O     0.00000   -0.01438    0.03348
 37 Mo   -0.00000    0.04845   -0.02527
 38 Mo    0.00000   -0.00671   -0.00112
 39 O    -0.00298   -0.00680    0.01749
 40 O     0.00298   -0.00680    0.01749
 41 O     0.00000    0.00166   -0.01962
 42 O     0.00000   -0.00367    0.00799
 43 Mo    0.00000   -0.02988   -0.02824
 44 Mo   -0.00000    0.01456   -0.00640
 45 O    -0.03636   -0.04983    0.05178
 46 O     0.03636   -0.04983    0.05178
 47 O     0.00000   -0.01760    0.03662
 48 O    -0.00000    0.00305    0.76469
 49 Mo    0.00000   -0.00036   -3.08362
 50 Mo   -0.00000    0.00316    2.36435
 51 O     2.46584    0.00009   -0.43063
 52 O    -2.46584    0.00009   -0.43063
 53 O     0.00000   -0.00368    2.37296
 54 O    -0.00000    0.00597   -3.02426
 55 Mo   -0.00000    0.00183    0.38602
 56 Mo   -0.00000    0.01030   -0.59932
 57 O     2.61092    0.00324   -0.24365
 58 O    -2.61092    0.00324   -0.24365
 59 O     0.00000   -0.06176    2.31865
 60 O     0.00000   -0.01005    0.02627
 61 Mo    0.00000   -0.01546    0.00650
 62 Mo    0.00000   -0.03018   -0.00474
 63 O     0.00477   -0.01615    0.00142
 64 O    -0.00477   -0.01615    0.00142
 65 O    -0.00000    0.01407   -0.04170
 66 O    -0.00000    0.00457    0.02760
 67 Mo   -0.00000    0.01544   -0.04019
 68 Mo    0.00000   -0.04585    0.05846
 69 O     0.00437    0.00025    0.02391
 70 O    -0.00437    0.00025    0.02391
 71 O     0.00000   -0.02013    0.01917
 72 N    -0.00000    0.16584    0.15380
 73 N     0.00000   -0.11731   -0.46739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.471931   24.914198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.671983   26.008373    ( 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  19:21:44  -2.86   +inf  -629.845179    3      1      
iter:   2  19:24:08  -2.98  -2.76  -630.915480    3      1      
iter:   3  19:26:33  -3.33  -2.06  -629.800896    3      1      
iter:   4  19:28:57  -3.77  -3.03  -629.789012    3      1      
iter:   5  19:31:23  -4.36  -3.70  -629.787393    3      1      
iter:   6  19:33:50  -4.47  -4.09  -629.786621    3      1      
iter:   7  19:36:16  -5.09  -4.14  -629.786532    2      1      
iter:   8  19:38:38  -5.26  -4.18  -629.787238    2      1      
iter:   9  19:40:58  -5.68  -4.24  -629.786516    2      1      
iter:  10  19:43:19  -5.82  -4.11  -629.786927    3      1      
iter:  11  19:45:42  -5.68  -4.08  -629.787531    3      1      
iter:  12  19:48:05  -6.26  -4.06  -629.787188    2      1      
iter:  13  19:50:27  -6.42  -4.36  -629.786925    2      1      
iter:  14  19:52:47  -6.68  -4.80  -629.786922    2      1      
iter:  15  19:55:02  -6.94  -4.98  -629.786724    2      1      
iter:  16  19:57:18  -7.28  -4.62  -629.786956    2      1      
iter:  17  19:59:34  -7.55  -4.95  -629.786868    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243109, -43.895348, 0.125646) |e|*Ang

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

Kinetic:       +210.633088
Potential:     -418.164613
External:        +0.000000
XC:            -434.049996
Entropy (-ST):   -1.300459
Local:          +12.444883
--------------------------
Free energy:   -630.437097
Extrapolated:  -629.786868

Fermi level: -4.73923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65921    0.06889
  0   316     -4.61109    0.04829
  0   317     -4.53365    0.02522
  0   318     -4.49219    0.01732

  1   315     -4.84224    0.32753
  1   316     -4.83295    0.31934
  1   317     -4.78628    0.27355
  1   318     -4.75068    0.23493



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76743
  1 Mo    0.00000   -0.00742   -3.09110
  2 Mo    0.00000   -0.00016    2.37082
  3 O     2.47755    0.00111   -0.42910
  4 O    -2.47755    0.00111   -0.42910
  5 O    -0.00000    0.00364    2.38116
  6 O     0.00000   -0.00082   -3.05634
  7 Mo    0.00000   -0.19267    0.14686
  8 Mo   -0.00000    0.00075   -0.73149
  9 O     2.62759    0.02505   -0.21489
 10 O    -2.62759    0.02505   -0.21489
 11 O    -0.00000    0.00700    2.34115
 12 O    -0.00000    0.01516    0.01986
 13 Mo    0.00000   -0.05151   -0.03085
 14 Mo   -0.00000    0.02330   -0.00536
 15 O     0.00953    0.00554    0.02405
 16 O    -0.00953    0.00554    0.02405
 17 O     0.00000   -0.00017    0.28216
 18 O    -0.00000    0.00232    0.01856
 19 Mo   -0.00000    0.00977    0.00183
 20 Mo   -0.00000    0.06204   -0.25008
 21 O    -0.11632    0.08693    0.12793
 22 O     0.11632    0.08693    0.12793
 23 O     0.00000   -0.03346    0.02897
 24 O     0.00000   -0.00247    0.76552
 25 Mo   -0.00000    0.00117   -3.09170
 26 Mo    0.00000   -0.00329    2.36299
 27 O     2.47646   -0.00083   -0.42931
 28 O    -2.47646   -0.00083   -0.42931
 29 O    -0.00000    0.00957    2.37286
 30 O     0.00000   -0.00724   -3.02180
 31 Mo   -0.00000    0.20834    0.14656
 32 Mo    0.00000   -0.01402   -0.58809
 33 O     2.62762   -0.02104   -0.21588
 34 O    -2.62762   -0.02104   -0.21588
 35 O    -0.00000    0.06655    2.30562
 36 O     0.00000   -0.01550    0.03455
 37 Mo   -0.00000    0.05255   -0.02847
 38 Mo    0.00000   -0.00661   -0.00207
 39 O    -0.00308   -0.00721    0.01811
 40 O     0.00308   -0.00721    0.01811
 41 O     0.00000    0.00078   -0.02175
 42 O     0.00000   -0.00408    0.00949
 43 Mo    0.00000   -0.02996   -0.02930
 44 Mo   -0.00000    0.01736   -0.00753
 45 O    -0.04180   -0.05604    0.05888
 46 O     0.04180   -0.05604    0.05888
 47 O     0.00000   -0.01870    0.03897
 48 O    -0.00000    0.00303    0.76451
 49 Mo    0.00000   -0.00038   -3.08339
 50 Mo   -0.00000    0.00318    2.36438
 51 O     2.46571    0.00009   -0.43071
 52 O    -2.46571    0.00009   -0.43071
 53 O     0.00000   -0.00363    2.37315
 54 O    -0.00000    0.00591   -3.02407
 55 Mo   -0.00000    0.00182    0.38616
 56 Mo   -0.00000    0.01039   -0.59946
 57 O     2.61082    0.00322   -0.24353
 58 O    -2.61082    0.00322   -0.24353
 59 O     0.00000   -0.06175    2.31857
 60 O     0.00000   -0.00926    0.02715
 61 Mo    0.00000   -0.01553    0.00646
 62 Mo    0.00000   -0.03029   -0.00557
 63 O     0.00468   -0.01617    0.00171
 64 O    -0.00468   -0.01617    0.00171
 65 O    -0.00000    0.01526   -0.04389
 66 O    -0.00000    0.00506    0.02894
 67 Mo   -0.00000    0.01574   -0.04408
 68 Mo    0.00000   -0.04733    0.05870
 69 O     0.00511    0.00006    0.02444
 70 O    -0.00511    0.00006    0.02444
 71 O     0.00000   -0.01939    0.02134
 72 N    -0.00000    0.14087    0.13203
 73 N     0.00000   -0.17610   -0.44385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.476128   24.931903    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.673703   26.026294    ( 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  20:11:57  -2.90   +inf  -629.812023    3      1      
iter:   2  20:14:10  -3.24  -2.93  -630.264773    3      1      
iter:   3  20:16:16  -3.61  -2.24  -629.790843    3      1      
iter:   4  20:18:23  -4.05  -3.15  -629.783999    3      1      
iter:   5  20:20:30  -4.51  -3.76  -629.782034    3      1      
iter:   6  20:22:37  -4.63  -4.01  -629.782071    3      1      
iter:   7  20:24:44  -5.42  -4.24  -629.781970    2      1      
iter:   8  20:26:58  -5.59  -4.17  -629.782586    2      1      
iter:   9  20:29:21  -5.86  -4.35  -629.782170    3      1      
iter:  10  20:31:46  -5.67  -4.15  -629.782484    3      1      
iter:  11  20:34:12  -6.08  -4.09  -629.782783    3      1      
iter:  12  20:36:38  -6.41  -4.26  -629.782460    2      1      
iter:  13  20:39:02  -6.43  -4.57  -629.782292    2      1      
iter:  14  20:41:26  -6.92  -4.98  -629.782415    2      1      
iter:  15  20:43:50  -7.20  -4.88  -629.782249    2      1      
iter:  16  20:46:09  -7.65  -4.85  -629.782350    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243066, -43.898032, 0.131996) |e|*Ang

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

Kinetic:       +210.596678
Potential:     -418.141905
External:        +0.000000
XC:            -434.029943
Entropy (-ST):   -1.300112
Local:          +12.442875
--------------------------
Free energy:   -630.432406
Extrapolated:  -629.782350

Fermi level: -4.73321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65325    0.06891
  0   316     -4.60490    0.04823
  0   317     -4.52768    0.02523
  0   318     -4.48593    0.01729

  1   315     -4.83604    0.32737
  1   316     -4.82701    0.31941
  1   317     -4.78048    0.27378
  1   318     -4.74444    0.23469



Forces in eV/Ang:
  0 O    -0.00000    0.00076    0.76752
  1 Mo    0.00000   -0.00744   -3.09073
  2 Mo    0.00000   -0.00016    2.37098
  3 O     2.47728    0.00110   -0.42901
  4 O    -2.47728    0.00110   -0.42901
  5 O    -0.00000    0.00363    2.38149
  6 O     0.00000   -0.00082   -3.05608
  7 Mo    0.00000   -0.19273    0.14667
  8 Mo   -0.00000    0.00075   -0.73247
  9 O     2.62748    0.02511   -0.21510
 10 O    -2.62748    0.02511   -0.21510
 11 O    -0.00000    0.00700    2.34095
 12 O    -0.00000    0.01517    0.02033
 13 Mo    0.00000   -0.05524   -0.03418
 14 Mo   -0.00000    0.02334   -0.00646
 15 O     0.00960    0.00594    0.02405
 16 O    -0.00960    0.00594    0.02405
 17 O     0.00000   -0.00304    0.30253
 18 O    -0.00000    0.00232    0.01764
 19 Mo   -0.00000    0.00995   -0.00027
 20 Mo   -0.00000    0.07026   -0.28848
 21 O    -0.12152    0.09308    0.13364
 22 O     0.12152    0.09308    0.13364
 23 O     0.00000   -0.03326    0.03128
 24 O     0.00000   -0.00245    0.76555
 25 Mo   -0.00000    0.00121   -3.09132
 26 Mo    0.00000   -0.00329    2.36318
 27 O     2.47619   -0.00081   -0.42922
 28 O    -2.47619   -0.00081   -0.42922
 29 O    -0.00000    0.00955    2.37301
 30 O     0.00000   -0.00721   -3.02156
 31 Mo   -0.00000    0.20838    0.14637
 32 Mo    0.00000   -0.01410   -0.58912
 33 O     2.62752   -0.02109   -0.21607
 34 O    -2.62752   -0.02109   -0.21607
 35 O    -0.00000    0.06657    2.30515
 36 O     0.00000   -0.01651    0.03519
 37 Mo   -0.00000    0.05632   -0.03145
 38 Mo    0.00000   -0.00657   -0.00358
 39 O    -0.00306   -0.00763    0.01807
 40 O     0.00306   -0.00763    0.01807
 41 O     0.00000   -0.00003   -0.02347
 42 O     0.00000   -0.00467    0.01076
 43 Mo    0.00000   -0.03053   -0.03147
 44 Mo   -0.00000    0.01888   -0.00791
 45 O    -0.04717   -0.06257    0.06380
 46 O     0.04717   -0.06257    0.06380
 47 O     0.00000   -0.02024    0.04024
 48 O    -0.00000    0.00301    0.76455
 49 Mo    0.00000   -0.00040   -3.08304
 50 Mo   -0.00000    0.00318    2.36458
 51 O     2.46543    0.00009   -0.43063
 52 O    -2.46543    0.00009   -0.43063
 53 O     0.00000   -0.00360    2.37324
 54 O    -0.00000    0.00589   -3.02383
 55 Mo   -0.00000    0.00181    0.38606
 56 Mo   -0.00000    0.01046   -0.60030
 57 O     2.61066    0.00321   -0.24371
 58 O    -2.61066    0.00321   -0.24371
 59 O     0.00000   -0.06175    2.31805
 60 O     0.00000   -0.00857    0.02754
 61 Mo    0.00000   -0.01561    0.00638
 62 Mo    0.00000   -0.03035   -0.00690
 63 O     0.00462   -0.01618    0.00141
 64 O    -0.00462   -0.01618    0.00141
 65 O    -0.00000    0.01652   -0.04562
 66 O    -0.00000    0.00568    0.02997
 67 Mo   -0.00000    0.01613   -0.04935
 68 Mo    0.00000   -0.04777    0.05877
 69 O     0.00604   -0.00006    0.02398
 70 O    -0.00604   -0.00006    0.02398
 71 O     0.00000   -0.01810    0.02255
 72 N    -0.00000    0.15652    0.18855
 73 N     0.00000   -0.17394   -0.44017

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          O         Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           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    1.480814   24.948643    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.674834   26.043087    ( 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  21:00:10  -2.95   +inf  -629.777389    3      1      
iter:   2  21:02:36  -3.84  -3.61  -629.780235    3      1      
iter:   3  21:05:01  -4.42  -3.46  -629.776418    3      1      
iter:   4  21:07:26  -4.68  -3.55  -629.787483    3      1      
iter:   5  21:09:52  -4.47  -3.20  -629.776383    3      1      
iter:   6  21:12:17  -5.45  -3.80  -629.777070    2      1      
iter:   7  21:14:41  -5.85  -4.37  -629.776778    2      1      
iter:   8  21:17:05  -5.66  -4.25  -629.777476    2      1      
iter:   9  21:19:30  -6.04  -4.28  -629.777479    2      1      
iter:  10  21:21:55  -6.21  -4.24  -629.777202    3      1      
iter:  11  21:24:21  -6.94  -4.72  -629.777358    2      1      
iter:  12  21:26:46  -6.48  -4.54  -629.776702    2      1      
iter:  13  21:29:10  -6.86  -4.20  -629.777171    2      1      
iter:  14  21:31:31  -7.54  -5.15  -629.777159    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243024, -43.900651, 0.137938) |e|*Ang

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

Kinetic:       +210.635647
Potential:     -418.181283
External:        +0.000000
XC:            -434.024694
Entropy (-ST):   -1.299910
Local:          +12.443126
--------------------------
Free energy:   -630.427115
Extrapolated:  -629.777159

Fermi level: -4.72752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64760    0.06893
  0   316     -4.59923    0.04823
  0   317     -4.52208    0.02525
  0   318     -4.48023    0.01728

  1   315     -4.83036    0.32738
  1   316     -4.82123    0.31934
  1   317     -4.77491    0.27391
  1   318     -4.73869    0.23462



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.76736
  1 Mo    0.00000   -0.00747   -3.09079
  2 Mo    0.00000   -0.00016    2.37092
  3 O     2.47730    0.00110   -0.42903
  4 O    -2.47730    0.00110   -0.42903
  5 O    -0.00000    0.00362    2.38125
  6 O     0.00000   -0.00083   -3.05633
  7 Mo    0.00000   -0.19268    0.14634
  8 Mo   -0.00000    0.00076   -0.73321
  9 O     2.62751    0.02514   -0.21528
 10 O    -2.62751    0.02514   -0.21528
 11 O    -0.00000    0.00700    2.34095
 12 O    -0.00000    0.01522    0.02067
 13 Mo    0.00000   -0.05868   -0.03692
 14 Mo   -0.00000    0.02336   -0.00724
 15 O     0.00969    0.00618    0.02401
 16 O    -0.00969    0.00618    0.02401
 17 O     0.00000   -0.00626    0.32230
 18 O    -0.00000    0.00233    0.01715
 19 Mo   -0.00000    0.01037   -0.00024
 20 Mo   -0.00000    0.07946   -0.32396
 21 O    -0.12682    0.09836    0.14109
 22 O     0.12682    0.09836    0.14109
 23 O     0.00000   -0.03305    0.03410
 24 O     0.00000   -0.00242    0.76536
 25 Mo   -0.00000    0.00125   -3.09137
 26 Mo    0.00000   -0.00330    2.36319
 27 O     2.47622   -0.00081   -0.42923
 28 O    -2.47622   -0.00081   -0.42923
 29 O    -0.00000    0.00956    2.37267
 30 O     0.00000   -0.00719   -3.02180
 31 Mo   -0.00000    0.20833    0.14602
 32 Mo    0.00000   -0.01420   -0.58994
 33 O     2.62757   -0.02111   -0.21622
 34 O    -2.62757   -0.02111   -0.21622
 35 O    -0.00000    0.06656    2.30509
 36 O     0.00000   -0.01751    0.03569
 37 Mo   -0.00000    0.05976   -0.03361
 38 Mo    0.00000   -0.00652   -0.00423
 39 O    -0.00300   -0.00787    0.01795
 40 O     0.00300   -0.00787    0.01795
 41 O     0.00000   -0.00069   -0.02427
 42 O     0.00000   -0.00536    0.01166
 43 Mo    0.00000   -0.03128   -0.03149
 44 Mo   -0.00000    0.02047   -0.00772
 45 O    -0.05278   -0.06817    0.07026
 46 O     0.05278   -0.06817    0.07026
 47 O     0.00000   -0.02178    0.04309
 48 O    -0.00000    0.00298    0.76439
 49 Mo    0.00000   -0.00043   -3.08312
 50 Mo   -0.00000    0.00318    2.36460
 51 O     2.46547    0.00009   -0.43065
 52 O    -2.46547    0.00009   -0.43065
 53 O     0.00000   -0.00360    2.37282
 54 O    -0.00000    0.00590   -3.02408
 55 Mo   -0.00000    0.00180    0.38577
 56 Mo   -0.00000    0.01054   -0.60092
 57 O     2.61065    0.00319   -0.24384
 58 O    -2.61065    0.00319   -0.24384
 59 O     0.00000   -0.06173    2.31796
 60 O     0.00000   -0.00792    0.02768
 61 Mo    0.00000   -0.01570    0.00660
 62 Mo    0.00000   -0.03038   -0.00737
 63 O     0.00429   -0.01620    0.00093
 64 O    -0.00429   -0.01620    0.00093
 65 O    -0.00000    0.01771   -0.04640
 66 O    -0.00000    0.00641    0.03063
 67 Mo   -0.00000    0.01650   -0.05189
 68 Mo    0.00000   -0.04828    0.05989
 69 O     0.00569   -0.00023    0.02494
 70 O    -0.00569   -0.00023    0.02494
 71 O     0.00000   -0.01698    0.02526
 72 N    -0.00000    0.08415    0.18601
 73 N     0.00000   -0.17840   -0.45142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.485733   24.963997    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.675957   26.058068    ( 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  21:48:04  -3.04   +inf  -629.771713    3      1      
iter:   2  21:50:27  -3.92  -3.83  -629.776729    3      1      
iter:   3  21:52:53  -4.45  -3.43  -629.771250    2      1      
iter:   4  21:55:18  -4.62  -3.53  -629.774323    3      1      
iter:   5  21:57:42  -4.58  -3.54  -629.771393    3      1      
iter:   6  22:00:07  -5.70  -3.97  -629.771890    3      1      
iter:   7  22:02:32  -5.87  -4.50  -629.771594    3      1      
iter:   8  22:04:57  -5.79  -4.29  -629.772190    2      1      
iter:   9  22:07:21  -6.21  -4.34  -629.771947    2      1      
iter:  10  22:09:45  -6.33  -4.69  -629.771917    2      1      
iter:  11  22:12:09  -6.92  -4.72  -629.771990    2      1      
iter:  12  22:14:31  -7.02  -4.64  -629.771847    2      1      
iter:  13  22:16:51  -7.68  -5.09  -629.771917    2      1      

Converged after 13 iterations.

Dipole moment: (-59.242984, -43.903031, 0.143835) |e|*Ang

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

Kinetic:       +210.755830
Potential:     -418.285983
External:        +0.000000
XC:            -434.037646
Entropy (-ST):   -1.299652
Local:          +12.445708
--------------------------
Free energy:   -630.421743
Extrapolated:  -629.771917

Fermi level: -4.72199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64220    0.06899
  0   316     -4.59362    0.04820
  0   317     -4.51661    0.02526
  0   318     -4.47479    0.01730

  1   315     -4.82485    0.32739
  1   316     -4.81572    0.31935
  1   317     -4.76952    0.27405
  1   318     -4.73300    0.23444



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.76717
  1 Mo    0.00000   -0.00748   -3.09132
  2 Mo    0.00000   -0.00015    2.37029
  3 O     2.47704    0.00110   -0.42931
  4 O    -2.47704    0.00110   -0.42931
  5 O    -0.00000    0.00361    2.38162
  6 O     0.00000   -0.00083   -3.05638
  7 Mo    0.00000   -0.19274    0.14608
  8 Mo   -0.00000    0.00076   -0.73384
  9 O     2.62771    0.02519   -0.21518
 10 O    -2.62771    0.02519   -0.21518
 11 O    -0.00000    0.00699    2.34172
 12 O    -0.00000    0.01525    0.02186
 13 Mo    0.00000   -0.06172   -0.03921
 14 Mo   -0.00000    0.02343   -0.00749
 15 O     0.00981    0.00647    0.02472
 16 O    -0.00981    0.00647    0.02472
 17 O     0.00000   -0.00940    0.33925
 18 O    -0.00000    0.00236    0.01696
 19 Mo   -0.00000    0.01065   -0.00042
 20 Mo   -0.00000    0.08800   -0.35977
 21 O    -0.13130    0.10319    0.14834
 22 O     0.13130    0.10319    0.14834
 23 O     0.00000   -0.03288    0.03629
 24 O     0.00000   -0.00240    0.76511
 25 Mo   -0.00000    0.00128   -3.09190
 26 Mo    0.00000   -0.00330    2.36261
 27 O     2.47596   -0.00081   -0.42951
 28 O    -2.47596   -0.00081   -0.42951
 29 O    -0.00000    0.00955    2.37287
 30 O     0.00000   -0.00716   -3.02188
 31 Mo   -0.00000    0.20838    0.14576
 32 Mo    0.00000   -0.01427   -0.59062
 33 O     2.62778   -0.02114   -0.21609
 34 O    -2.62778   -0.02114   -0.21609
 35 O    -0.00000    0.06658    2.30556
 36 O     0.00000   -0.01836    0.03698
 37 Mo   -0.00000    0.06282   -0.03533
 38 Mo    0.00000   -0.00648   -0.00478
 39 O    -0.00294   -0.00817    0.01860
 40 O     0.00294   -0.00817    0.01860
 41 O     0.00000   -0.00122   -0.02553
 42 O     0.00000   -0.00580    0.01322
 43 Mo    0.00000   -0.03193   -0.03183
 44 Mo   -0.00000    0.02219   -0.00838
 45 O    -0.05767   -0.07327    0.07639
 46 O     0.05767   -0.07327    0.07639
 47 O     0.00000   -0.02271    0.04511
 48 O    -0.00000    0.00297    0.76417
 49 Mo    0.00000   -0.00046   -3.08365
 50 Mo   -0.00000    0.00317    2.36402
 51 O     2.46522    0.00009   -0.43093
 52 O    -2.46522    0.00009   -0.43093
 53 O     0.00000   -0.00357    2.37298
 54 O    -0.00000    0.00588   -3.02415
 55 Mo   -0.00000    0.00179    0.38559
 56 Mo   -0.00000    0.01059   -0.60137
 57 O     2.61079    0.00317   -0.24374
 58 O    -2.61079    0.00317   -0.24374
 59 O     0.00000   -0.06174    2.31835
 60 O     0.00000   -0.00742    0.02870
 61 Mo    0.00000   -0.01581    0.00699
 62 Mo    0.00000   -0.03045   -0.00777
 63 O     0.00430   -0.01622    0.00135
 64 O    -0.00430   -0.01622    0.00135
 65 O    -0.00000    0.01877   -0.04769
 66 O    -0.00000    0.00685    0.03194
 67 Mo   -0.00000    0.01689   -0.05482
 68 Mo    0.00000   -0.04875    0.06059
 69 O     0.00612   -0.00037    0.02627
 70 O    -0.00612   -0.00037    0.02627
 71 O     0.00000   -0.01635    0.02719
 72 N    -0.00000    0.03724   -0.02714
 73 N     0.00000   -0.11140   -0.39341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.497692   24.958530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.677023   26.054525    ( 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  22:35:53  -3.40   +inf  -629.774514    3      1      
iter:   2  22:38:17  -3.72  -3.22  -629.946037    3      1      
iter:   3  22:40:37  -4.02  -2.52  -629.773976    3      1      
iter:   4  22:42:57  -4.63  -4.13  -629.773954    3      1      
iter:   5  22:45:19  -4.87  -4.04  -629.773817    3      1      
iter:   6  22:47:40  -5.04  -4.12  -629.774040    3      1      
iter:   7  22:50:00  -5.38  -4.26  -629.773957    2      1      
iter:   8  22:52:20  -5.74  -4.47  -629.774058    2      1      
iter:   9  22:54:41  -5.95  -4.52  -629.773518    2      1      
iter:  10  22:57:02  -6.49  -4.29  -629.773858    2      1      
iter:  11  22:59:23  -6.96  -4.79  -629.773861    2      1      
iter:  12  23:01:44  -7.14  -4.80  -629.773761    2      1      
iter:  13  23:04:04  -7.27  -4.75  -629.773891    2      1      
iter:  14  23:06:24  -7.39  -4.95  -629.773897    2      1      
iter:  15  23:08:43  -7.72  -4.99  -629.773974    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243006, -43.896757, 0.142738) |e|*Ang

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

Kinetic:       +210.767170
Potential:     -418.290444
External:        +0.000000
XC:            -434.042617
Entropy (-ST):   -1.299517
Local:          +12.441676
--------------------------
Free energy:   -630.423733
Extrapolated:  -629.773974

Fermi level: -4.72327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64355    0.06903
  0   316     -4.59461    0.04810
  0   317     -4.51780    0.02524
  0   318     -4.47591    0.01727

  1   315     -4.82592    0.32722
  1   316     -4.81725    0.31958
  1   317     -4.77085    0.27411
  1   318     -4.73413    0.23428



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.76769
  1 Mo    0.00000   -0.00743   -3.09164
  2 Mo    0.00000   -0.00014    2.37001
  3 O     2.47641    0.00109   -0.42960
  4 O    -2.47641    0.00109   -0.42960
  5 O    -0.00000    0.00358    2.38117
  6 O     0.00000   -0.00081   -3.05629
  7 Mo    0.00000   -0.19280    0.14558
  8 Mo   -0.00000    0.00078   -0.73443
  9 O     2.62742    0.02519   -0.21574
 10 O    -2.62742    0.02519   -0.21574
 11 O    -0.00000    0.00698    2.34159
 12 O    -0.00000    0.01531    0.02136
 13 Mo    0.00000   -0.06127   -0.04111
 14 Mo   -0.00000    0.02342   -0.00829
 15 O     0.00978    0.00640    0.02388
 16 O    -0.00978    0.00640    0.02388
 17 O     0.00000   -0.01685    0.33670
 18 O    -0.00000    0.00233    0.01690
 19 Mo   -0.00000    0.00899   -0.00343
 20 Mo   -0.00000    0.11750   -0.35481
 21 O    -0.12678    0.10131    0.14598
 22 O     0.12678    0.10131    0.14598
 23 O     0.00000   -0.03172    0.03577
 24 O     0.00000   -0.00240    0.76562
 25 Mo   -0.00000    0.00128   -3.09221
 26 Mo    0.00000   -0.00331    2.36234
 27 O     2.47534   -0.00081   -0.42978
 28 O    -2.47534   -0.00081   -0.42978
 29 O    -0.00000    0.00958    2.37261
 30 O     0.00000   -0.00711   -3.02180
 31 Mo   -0.00000    0.20843    0.14519
 32 Mo    0.00000   -0.01426   -0.59155
 33 O     2.62753   -0.02107   -0.21660
 34 O    -2.62753   -0.02107   -0.21660
 35 O    -0.00000    0.06662    2.30534
 36 O     0.00000   -0.01862    0.03697
 37 Mo   -0.00000    0.06136   -0.03457
 38 Mo    0.00000   -0.00665   -0.00587
 39 O    -0.00314   -0.00812    0.01747
 40 O     0.00314   -0.00812    0.01747
 41 O     0.00000    0.00003   -0.02715
 42 O     0.00000   -0.00565    0.01296
 43 Mo    0.00000   -0.03109   -0.03298
 44 Mo   -0.00000    0.02142   -0.00761
 45 O    -0.05462   -0.06997    0.07107
 46 O     0.05462   -0.06997    0.07107
 47 O     0.00000   -0.02327    0.04422
 48 O    -0.00000    0.00298    0.76474
 49 Mo    0.00000   -0.00054   -3.08394
 50 Mo   -0.00000    0.00316    2.36374
 51 O     2.46458    0.00009   -0.43122
 52 O    -2.46458    0.00009   -0.43122
 53 O     0.00000   -0.00353    2.37251
 54 O    -0.00000    0.00584   -3.02408
 55 Mo   -0.00000    0.00179    0.38500
 56 Mo   -0.00000    0.01051   -0.60167
 57 O     2.61055    0.00312   -0.24430
 58 O    -2.61055    0.00312   -0.24430
 59 O     0.00000   -0.06177    2.31807
 60 O     0.00000   -0.00792    0.02798
 61 Mo    0.00000   -0.01599    0.00594
 62 Mo    0.00000   -0.03026   -0.00874
 63 O     0.00462   -0.01619    0.00065
 64 O    -0.00462   -0.01619    0.00065
 65 O    -0.00000    0.01968   -0.04701
 66 O    -0.00000    0.00694    0.03149
 67 Mo   -0.00000    0.01745   -0.05587
 68 Mo    0.00000   -0.05187    0.05915
 69 O     0.00643   -0.00061    0.02515
 70 O    -0.00643   -0.00061    0.02515
 71 O     0.00000   -0.01705    0.02585
 72 N    -0.00000    0.03425    0.00844
 73 N     0.00000   -0.08138   -0.43338

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.509910   24.956332    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.678086   26.054173    ( 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  23:24:02  -3.46   +inf  -629.805033    3      1      
iter:   2  23:26:23  -2.98  -2.77  -631.025811    3      1      
iter:   3  23:28:42  -3.32  -2.07  -629.777441    3      1      
iter:   4  23:31:03  -4.00  -3.34  -629.774237    3      1      
iter:   5  23:33:23  -4.45  -3.93  -629.773710    3      1      
iter:   6  23:35:45  -4.70  -4.09  -629.773258    2      1      
iter:   7  23:38:06  -5.03  -4.31  -629.773654    2      1      
iter:   8  23:40:27  -5.13  -4.25  -629.772498    2      1      
iter:   9  23:42:43  -5.63  -3.87  -629.773566    2      1      
iter:  10  23:44:51  -5.99  -4.45  -629.773489    2      1      
iter:  11  23:47:14  -6.25  -4.62  -629.773465    2      1      
iter:  12  23:49:38  -6.51  -4.69  -629.773368    2      1      
iter:  13  23:52:04  -6.75  -4.85  -629.773311    2      1      
iter:  14  23:54:31  -7.08  -4.87  -629.773752    2      1      
iter:  15  23:56:54  -6.99  -4.37  -629.773280    2      1      
iter:  16  23:59:17  -7.44  -4.84  -629.773420    2      1      

Converged after 16 iterations.

Dipole moment: (-59.242990, -43.891085, 0.142006) |e|*Ang

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

Kinetic:       +210.758832
Potential:     -418.282394
External:        +0.000000
XC:            -434.042793
Entropy (-ST):   -1.299658
Local:          +12.442763
--------------------------
Free energy:   -630.423249
Extrapolated:  -629.773420

Fermi level: -4.72378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64393    0.06897
  0   316     -4.59538    0.04819
  0   317     -4.51833    0.02524
  0   318     -4.47646    0.01728

  1   315     -4.82656    0.32733
  1   316     -4.81761    0.31945
  1   317     -4.77125    0.27401
  1   318     -4.73483    0.23449



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.76738
  1 Mo    0.00000   -0.00739   -3.09184
  2 Mo    0.00000   -0.00012    2.37105
  3 O     2.47677    0.00110   -0.42942
  4 O    -2.47677    0.00110   -0.42942
  5 O    -0.00000    0.00355    2.38130
  6 O     0.00000   -0.00083   -3.05606
  7 Mo    0.00000   -0.19285    0.14570
  8 Mo   -0.00000    0.00078   -0.73387
  9 O     2.62750    0.02521   -0.21542
 10 O    -2.62750    0.02521   -0.21542
 11 O    -0.00000    0.00698    2.34156
 12 O    -0.00000    0.01549    0.02151
 13 Mo    0.00000   -0.06128   -0.04218
 14 Mo   -0.00000    0.02359   -0.00818
 15 O     0.00979    0.00647    0.02408
 16 O    -0.00979    0.00647    0.02408
 17 O     0.00000   -0.02397    0.33594
 18 O    -0.00000    0.00233    0.01671
 19 Mo   -0.00000    0.00866   -0.00350
 20 Mo   -0.00000    0.14214   -0.35130
 21 O    -0.12556    0.10098    0.14727
 22 O     0.12556    0.10098    0.14727
 23 O     0.00000   -0.03146    0.03539
 24 O     0.00000   -0.00241    0.76528
 25 Mo   -0.00000    0.00129   -3.09241
 26 Mo    0.00000   -0.00331    2.36336
 27 O     2.47571   -0.00082   -0.42960
 28 O    -2.47571   -0.00082   -0.42960
 29 O    -0.00000    0.00961    2.37286
 30 O     0.00000   -0.00713   -3.02154
 31 Mo   -0.00000    0.20844    0.14531
 32 Mo    0.00000   -0.01434   -0.59143
 33 O     2.62767   -0.02104   -0.21621
 34 O    -2.62767   -0.02104   -0.21621
 35 O    -0.00000    0.06654    2.30533
 36 O     0.00000   -0.01902    0.03742
 37 Mo   -0.00000    0.06049   -0.03328
 38 Mo    0.00000   -0.00696   -0.00559
 39 O    -0.00330   -0.00814    0.01739
 40 O     0.00330   -0.00814    0.01739
 41 O     0.00000    0.00102   -0.02764
 42 O     0.00000   -0.00554    0.01267
 43 Mo    0.00000   -0.03139   -0.03242
 44 Mo   -0.00000    0.02077   -0.00900
 45 O    -0.05368   -0.06837    0.06797
 46 O     0.05368   -0.06837    0.06797
 47 O     0.00000   -0.02321    0.04437
 48 O    -0.00000    0.00300    0.76446
 49 Mo    0.00000   -0.00062   -3.08414
 50 Mo   -0.00000    0.00315    2.36477
 51 O     2.46494    0.00009   -0.43103
 52 O    -2.46494    0.00009   -0.43103
 53 O     0.00000   -0.00350    2.37258
 54 O    -0.00000    0.00591   -3.02380
 55 Mo   -0.00000    0.00180    0.38505
 56 Mo   -0.00000    0.01052   -0.60092
 57 O     2.61066    0.00308   -0.24397
 58 O    -2.61066    0.00308   -0.24397
 59 O     0.00000   -0.06167    2.31791
 60 O     0.00000   -0.00837    0.02759
 61 Mo    0.00000   -0.01618    0.00597
 62 Mo    0.00000   -0.03006   -0.00830
 63 O     0.00471   -0.01621    0.00062
 64 O    -0.00471   -0.01621    0.00062
 65 O    -0.00000    0.02083   -0.04584
 66 O    -0.00000    0.00695    0.03104
 67 Mo   -0.00000    0.01777   -0.05450
 68 Mo    0.00000   -0.05203    0.05954
 69 O     0.00618   -0.00064    0.02541
 70 O    -0.00618   -0.00064    0.02541
 71 O     0.00000   -0.01769    0.02529
 72 N     0.00000   -0.04096    0.05689
 73 N     0.00000   -0.07810   -0.44538

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          O         Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           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    1.516533   24.951429    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.678085   26.048740    ( 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  00:21:28  -3.61   +inf  -629.796992    3      1      
iter:   2  00:23:52  -3.19  -2.86  -630.563729    3      1      
iter:   3  00:26:16  -3.46  -2.17  -629.775364    3      1      
iter:   4  00:28:40  -4.16  -3.64  -629.776120    3      1      
iter:   5  00:31:09  -4.61  -3.86  -629.775505    3      1      
iter:   6  00:33:35  -4.84  -4.01  -629.775744    3      1      
iter:   7  00:36:00  -5.07  -4.02  -629.775565    3      1      
iter:   8  00:38:25  -5.45  -4.14  -629.775464    2      1      
iter:   9  00:40:49  -5.65  -4.32  -629.775015    2      1      
iter:  10  00:43:14  -6.18  -4.45  -629.775292    2      1      
iter:  11  00:45:39  -6.32  -4.56  -629.774957    2      1      
iter:  12  00:48:04  -6.53  -4.53  -629.775120    2      1      
iter:  13  00:50:28  -6.82  -4.61  -629.775170    2      1      
iter:  14  00:52:51  -7.01  -4.84  -629.775165    2      1      
iter:  15  00:55:14  -7.32  -5.05  -629.775228    2      1      
iter:  16  00:57:39  -7.49  -4.94  -629.775148    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243018, -43.888278, 0.141748) |e|*Ang

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

Kinetic:       +211.014995
Potential:     -418.481652
External:        +0.000000
XC:            -434.099824
Entropy (-ST):   -1.299747
Local:          +12.441206
--------------------------
Free energy:   -630.425022
Extrapolated:  -629.775148

Fermi level: -4.72383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64390    0.06893
  0   316     -4.59562    0.04826
  0   317     -4.51844    0.02526
  0   318     -4.47656    0.01729

  1   315     -4.82672    0.32742
  1   316     -4.81755    0.31935
  1   317     -4.77125    0.27395
  1   318     -4.73503    0.23466



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76703
  1 Mo    0.00000   -0.00735   -3.09094
  2 Mo    0.00000   -0.00012    2.37079
  3 O     2.47744    0.00110   -0.42926
  4 O    -2.47744    0.00110   -0.42926
  5 O    -0.00000    0.00353    2.38169
  6 O     0.00000   -0.00083   -3.05548
  7 Mo    0.00000   -0.19280    0.14638
  8 Mo   -0.00000    0.00078   -0.73337
  9 O     2.62755    0.02525   -0.21510
 10 O    -2.62755    0.02525   -0.21510
 11 O    -0.00000    0.00696    2.34158
 12 O    -0.00000    0.01552    0.02142
 13 Mo    0.00000   -0.06080   -0.04216
 14 Mo   -0.00000    0.02372   -0.00777
 15 O     0.00972    0.00636    0.02412
 16 O    -0.00972    0.00636    0.02412
 17 O     0.00000   -0.02787    0.33155
 18 O    -0.00000    0.00256    0.01648
 19 Mo   -0.00000    0.00807   -0.00218
 20 Mo   -0.00000    0.15316   -0.34625
 21 O    -0.12551    0.10028    0.15067
 22 O     0.12551    0.10028    0.15067
 23 O     0.00000   -0.03214    0.03669
 24 O     0.00000   -0.00240    0.76491
 25 Mo   -0.00000    0.00128   -3.09152
 26 Mo    0.00000   -0.00330    2.36311
 27 O     2.47639   -0.00082   -0.42944
 28 O    -2.47639   -0.00082   -0.42944
 29 O    -0.00000    0.00965    2.37328
 30 O     0.00000   -0.00713   -3.02093
 31 Mo   -0.00000    0.20838    0.14598
 32 Mo    0.00000   -0.01431   -0.59105
 33 O     2.62774   -0.02104   -0.21584
 34 O    -2.62774   -0.02104   -0.21584
 35 O    -0.00000    0.06659    2.30547
 36 O     0.00000   -0.01892    0.03766
 37 Mo   -0.00000    0.05940   -0.03156
 38 Mo    0.00000   -0.00689   -0.00474
 39 O    -0.00347   -0.00799    0.01735
 40 O     0.00347   -0.00799    0.01735
 41 O     0.00000    0.00166   -0.02776
 42 O     0.00000   -0.00539    0.01258
 43 Mo    0.00000   -0.03129   -0.03262
 44 Mo   -0.00000    0.02208   -0.01123
 45 O    -0.05188   -0.06676    0.06617
 46 O     0.05188   -0.06676    0.06617
 47 O     0.00000   -0.02263    0.04523
 48 O    -0.00000    0.00299    0.76414
 49 Mo    0.00000   -0.00067   -3.08327
 50 Mo   -0.00000    0.00313    2.36453
 51 O     2.46562    0.00009   -0.43087
 52 O    -2.46562    0.00009   -0.43087
 53 O     0.00000   -0.00350    2.37289
 54 O    -0.00000    0.00592   -3.02319
 55 Mo   -0.00000    0.00180    0.38568
 56 Mo   -0.00000    0.01044   -0.60015
 57 O     2.61076    0.00305   -0.24362
 58 O    -2.61076    0.00305   -0.24362
 59 O     0.00000   -0.06172    2.31800
 60 O     0.00000   -0.00888    0.02731
 61 Mo    0.00000   -0.01631    0.00646
 62 Mo    0.00000   -0.03025   -0.00753
 63 O     0.00460   -0.01623    0.00070
 64 O    -0.00460   -0.01623    0.00070
 65 O    -0.00000    0.02123   -0.04603
 66 O    -0.00000    0.00676    0.03082
 67 Mo   -0.00000    0.01818   -0.05402
 68 Mo    0.00000   -0.05108    0.06262
 69 O     0.00589   -0.00052    0.02700
 70 O    -0.00589   -0.00052    0.02700
 71 O     0.00000   -0.01805    0.02628
 72 N     0.00000   -0.02969   -0.17953
 73 N     0.00000   -0.07774   -0.18108

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N                 
          O         Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo   O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           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    1.525018   24.948877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.678213   26.046655    ( 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  01:08:23  -3.72   +inf  -629.776507    3      1      
iter:   2  01:10:48  -4.31  -3.62  -629.786249    3      1      
iter:   3  01:13:08  -4.62  -3.20  -629.774953    3      1      
iter:   4  01:15:29  -5.04  -3.40  -629.775920    2      1      
iter:   5  01:17:48  -5.29  -4.30  -629.776339    3      1      
iter:   6  01:20:09  -5.28  -4.19  -629.776094    3      1      
iter:   7  01:22:30  -5.61  -4.36  -629.776233    2      1      
iter:   8  01:24:52  -5.93  -4.27  -629.775815    2      1      
iter:   9  01:27:13  -6.23  -4.81  -629.775740    2      1      
iter:  10  01:29:35  -6.87  -4.69  -629.775942    2      1      
iter:  11  01:31:57  -6.93  -4.64  -629.775710    2      1      
iter:  12  01:34:19  -7.15  -4.70  -629.775830    2      1      
iter:  13  01:36:40  -7.44  -5.07  -629.775804    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243012, -43.884993, 0.141263) |e|*Ang

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

Kinetic:       +211.155800
Potential:     -418.594851
External:        +0.000000
XC:            -434.127825
Entropy (-ST):   -1.299788
Local:          +12.440966
--------------------------
Free energy:   -630.425698
Extrapolated:  -629.775804

Fermi level: -4.72407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64407    0.06889
  0   316     -4.59594    0.04829
  0   317     -4.51872    0.02527
  0   318     -4.47673    0.01728

  1   315     -4.82697    0.32743
  1   316     -4.81772    0.31929
  1   317     -4.77148    0.27393
  1   318     -4.73536    0.23475



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76702
  1 Mo    0.00000   -0.00732   -3.08999
  2 Mo    0.00000   -0.00011    2.37110
  3 O     2.47775    0.00110   -0.42902
  4 O    -2.47775    0.00110   -0.42902
  5 O    -0.00000    0.00351    2.38199
  6 O     0.00000   -0.00083   -3.05535
  7 Mo    0.00000   -0.19274    0.14657
  8 Mo   -0.00000    0.00079   -0.73306
  9 O     2.62743    0.02528   -0.21499
 10 O    -2.62743    0.02528   -0.21499
 11 O    -0.00000    0.00696    2.34131
 12 O    -0.00000    0.01562    0.02136
 13 Mo    0.00000   -0.06102   -0.04312
 14 Mo   -0.00000    0.02382   -0.00741
 15 O     0.00970    0.00627    0.02443
 16 O    -0.00970    0.00627    0.02443
 17 O     0.00000   -0.03324    0.32956
 18 O    -0.00000    0.00256    0.01655
 19 Mo    0.00000    0.00772   -0.00314
 20 Mo   -0.00000    0.17213   -0.34513
 21 O    -0.12474    0.10032    0.15160
 22 O     0.12474    0.10032    0.15160
 23 O     0.00000   -0.03218    0.03606
 24 O     0.00000   -0.00238    0.76490
 25 Mo   -0.00000    0.00128   -3.09057
 26 Mo    0.00000   -0.00332    2.36340
 27 O     2.47671   -0.00082   -0.42919
 28 O    -2.47671   -0.00082   -0.42919
 29 O    -0.00000    0.00968    2.37362
 30 O     0.00000   -0.00712   -3.02085
 31 Mo   -0.00000    0.20828    0.14618
 32 Mo    0.00000   -0.01434   -0.59094
 33 O     2.62767   -0.02103   -0.21566
 34 O    -2.62767   -0.02103   -0.21566
 35 O    -0.00000    0.06659    2.30520
 36 O     0.00000   -0.01919    0.03791
 37 Mo   -0.00000    0.05878   -0.03051
 38 Mo    0.00000   -0.00681   -0.00426
 39 O    -0.00357   -0.00787    0.01747
 40 O     0.00357   -0.00787    0.01747
 41 O    -0.00000    0.00226   -0.02827
 42 O     0.00000   -0.00534    0.01222
 43 Mo    0.00000   -0.03150   -0.03350
 44 Mo   -0.00000    0.02217   -0.01278
 45 O    -0.05060   -0.06569    0.06250
 46 O     0.05060   -0.06569    0.06250
 47 O     0.00000   -0.02299    0.04511
 48 O    -0.00000    0.00298    0.76417
 49 Mo    0.00000   -0.00072   -3.08234
 50 Mo   -0.00000    0.00314    2.36483
 51 O     2.46594    0.00009   -0.43062
 52 O    -2.46594    0.00009   -0.43062
 53 O     0.00000   -0.00348    2.37310
 54 O    -0.00000    0.00594   -3.02309
 55 Mo   -0.00000    0.00181    0.38588
 56 Mo   -0.00000    0.01042   -0.59961
 57 O     2.61066    0.00303   -0.24347
 58 O    -2.61066    0.00303   -0.24347
 59 O     0.00000   -0.06171    2.31763
 60 O     0.00000   -0.00920    0.02695
 61 Mo    0.00000   -0.01644    0.00658
 62 Mo    0.00000   -0.03040   -0.00694
 63 O     0.00437   -0.01624    0.00091
 64 O    -0.00437   -0.01624    0.00091
 65 O    -0.00000    0.02204   -0.04547
 66 O    -0.00000    0.00682    0.03033
 67 Mo   -0.00000    0.01849   -0.05451
 68 Mo    0.00000   -0.05106    0.06325
 69 O     0.00582   -0.00045    0.02673
 70 O    -0.00582   -0.00045    0.02673
 71 O     0.00000   -0.01798    0.02592
 72 N     0.00000   -0.05049   -0.25958
 73 N     0.00000   -0.06559   -0.07873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.528066   24.943555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.676860   26.040321    ( 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  02:03:48  -3.70   +inf  -629.783904    3      1      
iter:   2  02:06:03  -4.11  -3.22  -629.805611    3      1      
iter:   3  02:08:17  -4.33  -2.96  -629.783472    3      1      
iter:   4  02:10:31  -4.84  -3.03  -629.778011    2      1      
iter:   5  02:12:45  -5.12  -4.15  -629.778493    3      1      
iter:   6  02:14:59  -5.11  -3.99  -629.777920    3      1      
iter:   7  02:17:13  -5.63  -4.18  -629.778096    2      1      
iter:   8  02:19:28  -5.84  -4.10  -629.777568    2      1      
iter:   9  02:21:43  -5.96  -4.49  -629.777394    2      1      
iter:  10  02:23:58  -6.81  -4.61  -629.777605    2      1      
iter:  11  02:26:13  -6.81  -4.52  -629.777357    2      1      
iter:  12  02:28:28  -6.77  -4.72  -629.777470    2      1      
iter:  13  02:30:42  -7.16  -4.95  -629.777410    2      1      
iter:  14  02:32:56  -7.30  -4.92  -629.777417    2      1      
iter:  15  02:35:11  -7.76  -5.12  -629.777413    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243003, -43.884416, 0.142262) |e|*Ang

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

Kinetic:       +211.430418
Potential:     -418.808635
External:        +0.000000
XC:            -434.189215
Entropy (-ST):   -1.299793
Local:          +12.439916
--------------------------
Free energy:   -630.427309
Extrapolated:  -629.777413

Fermi level: -4.72339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64346    0.06893
  0   316     -4.59520    0.04827
  0   317     -4.51796    0.02525
  0   318     -4.47624    0.01731

  1   315     -4.82634    0.32748
  1   316     -4.81709    0.31933
  1   317     -4.77075    0.27389
  1   318     -4.73461    0.23468



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76661
  1 Mo    0.00000   -0.00729   -3.09108
  2 Mo    0.00000   -0.00010    2.36997
  3 O     2.47743    0.00110   -0.42944
  4 O    -2.47743    0.00110   -0.42944
  5 O    -0.00000    0.00350    2.38173
  6 O     0.00000   -0.00083   -3.05579
  7 Mo    0.00000   -0.19278    0.14682
  8 Mo   -0.00000    0.00080   -0.73288
  9 O     2.62752    0.02528   -0.21486
 10 O    -2.62752    0.02528   -0.21486
 11 O    -0.00000    0.00695    2.34146
 12 O    -0.00000    0.01563    0.02127
 13 Mo    0.00000   -0.06002   -0.04278
 14 Mo   -0.00000    0.02386   -0.00709
 15 O     0.00962    0.00615    0.02447
 16 O    -0.00962    0.00615    0.02447
 17 O     0.00000   -0.03532    0.32482
 18 O    -0.00000    0.00276    0.01708
 19 Mo   -0.00000    0.00841   -0.00261
 20 Mo   -0.00000    0.17840   -0.34021
 21 O    -0.12291    0.09891    0.15218
 22 O     0.12291    0.09891    0.15218
 23 O     0.00000   -0.03200    0.03688
 24 O     0.00000   -0.00239    0.76450
 25 Mo   -0.00000    0.00127   -3.09165
 26 Mo    0.00000   -0.00332    2.36228
 27 O     2.47639   -0.00082   -0.42961
 28 O    -2.47639   -0.00082   -0.42961
 29 O    -0.00000    0.00970    2.37347
 30 O     0.00000   -0.00711   -3.02127
 31 Mo   -0.00000    0.20832    0.14639
 32 Mo    0.00000   -0.01433   -0.59088
 33 O     2.62777   -0.02100   -0.21552
 34 O    -2.62777   -0.02100   -0.21552
 35 O    -0.00000    0.06660    2.30551
 36 O     0.00000   -0.01908    0.03785
 37 Mo   -0.00000    0.05756   -0.02932
 38 Mo    0.00000   -0.00684   -0.00404
 39 O    -0.00372   -0.00777    0.01749
 40 O     0.00372   -0.00777    0.01749
 41 O    -0.00000    0.00281   -0.02845
 42 O     0.00000   -0.00539    0.01194
 43 Mo    0.00000   -0.03239   -0.03304
 44 Mo   -0.00000    0.02224   -0.01347
 45 O    -0.04873   -0.06388    0.06184
 46 O     0.04873   -0.06388    0.06184
 47 O     0.00000   -0.02352    0.04623
 48 O    -0.00000    0.00299    0.76379
 49 Mo    0.00000   -0.00075   -3.08341
 50 Mo   -0.00000    0.00313    2.36369
 51 O     2.46562    0.00009   -0.43104
 52 O    -2.46562    0.00009   -0.43104
 53 O     0.00000   -0.00348    2.37287
 54 O    -0.00000    0.00594   -3.02353
 55 Mo   -0.00000    0.00180    0.38617
 56 Mo   -0.00000    0.01037   -0.59925
 57 O     2.61077    0.00300   -0.24335
 58 O    -2.61077    0.00300   -0.24335
 59 O     0.00000   -0.06172    2.31794
 60 O     0.00000   -0.00956    0.02668
 61 Mo    0.00000   -0.01648    0.00680
 62 Mo    0.00000   -0.03039   -0.00675
 63 O     0.00418   -0.01623    0.00096
 64 O    -0.00418   -0.01623    0.00096
 65 O    -0.00000    0.02225   -0.04541
 66 O    -0.00000    0.00680    0.02982
 67 Mo   -0.00000    0.01866   -0.05370
 68 Mo    0.00000   -0.05125    0.06344
 69 O     0.00547   -0.00049    0.02807
 70 O    -0.00547   -0.00049    0.02807
 71 O     0.00000   -0.01767    0.02704
 72 N     0.00000   -0.14047   -0.44291
 73 N     0.00000   -0.06976    0.11456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.528376   24.941878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.676032   26.037484    ( 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  02:51:38  -4.46   +inf  -629.779032    3      1      
iter:   2  02:53:45  -4.94  -3.67  -629.784549    3      1      
iter:   3  02:55:55  -5.10  -3.32  -629.777096    3      1      
iter:   4  02:58:18  -5.60  -3.44  -629.778201    2      1      
iter:   5  03:00:44  -5.80  -4.29  -629.778459    3      1      
iter:   6  03:03:09  -5.60  -4.15  -629.778128    3      1      
iter:   7  03:05:35  -5.99  -4.32  -629.778244    2      1      
iter:   8  03:08:01  -6.12  -4.25  -629.777928    2      1      
iter:   9  03:10:27  -6.39  -4.60  -629.777793    2      1      
iter:  10  03:12:56  -7.29  -4.90  -629.777889    2      1      
iter:  11  03:15:23  -7.09  -4.78  -629.777781    2      1      
iter:  12  03:17:50  -7.19  -4.98  -629.777841    2      1      
iter:  13  03:20:17  -7.38  -5.06  -629.777786    2      1      
iter:  14  03:22:41  -7.65  -5.08  -629.777792    2      1      

Converged after 14 iterations.

Dipole moment: (-59.242983, -43.884772, 0.142575) |e|*Ang

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

Kinetic:       +211.679578
Potential:     -419.010608
External:        +0.000000
XC:            -434.237108
Entropy (-ST):   -1.299732
Local:          +12.440213
--------------------------
Free energy:   -630.427658
Extrapolated:  -629.777792

Fermi level: -4.72303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64315    0.06895
  0   316     -4.59478    0.04825
  0   317     -4.51763    0.02525
  0   318     -4.47589    0.01731

  1   315     -4.82597    0.32746
  1   316     -4.81677    0.31937
  1   317     -4.77044    0.27393
  1   318     -4.73421    0.23463



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76685
  1 Mo    0.00000   -0.00728   -3.09085
  2 Mo    0.00000   -0.00010    2.37017
  3 O     2.47734    0.00110   -0.42945
  4 O    -2.47734    0.00110   -0.42945
  5 O    -0.00000    0.00350    2.38153
  6 O     0.00000   -0.00083   -3.05594
  7 Mo    0.00000   -0.19276    0.14654
  8 Mo   -0.00000    0.00079   -0.73315
  9 O     2.62759    0.02528   -0.21502
 10 O    -2.62759    0.02528   -0.21502
 11 O    -0.00000    0.00695    2.34161
 12 O    -0.00000    0.01564    0.02130
 13 Mo    0.00000   -0.05970   -0.04260
 14 Mo   -0.00000    0.02389   -0.00711
 15 O     0.00970    0.00617    0.02455
 16 O    -0.00970    0.00617    0.02455
 17 O     0.00000   -0.03581    0.32365
 18 O    -0.00000    0.00278    0.01733
 19 Mo    0.00000    0.00781   -0.00379
 20 Mo   -0.00000    0.18000   -0.34190
 21 O    -0.12290    0.09890    0.15123
 22 O     0.12290    0.09890    0.15123
 23 O     0.00000   -0.03212    0.03688
 24 O     0.00000   -0.00239    0.76474
 25 Mo   -0.00000    0.00126   -3.09144
 26 Mo    0.00000   -0.00333    2.36247
 27 O     2.47630   -0.00082   -0.42961
 28 O    -2.47630   -0.00082   -0.42961
 29 O    -0.00000    0.00971    2.37327
 30 O     0.00000   -0.00710   -3.02145
 31 Mo   -0.00000    0.20830    0.14612
 32 Mo    0.00000   -0.01431   -0.59109
 33 O     2.62785   -0.02101   -0.21567
 34 O    -2.62785   -0.02101   -0.21567
 35 O    -0.00000    0.06659    2.30559
 36 O     0.00000   -0.01899    0.03797
 37 Mo   -0.00000    0.05716   -0.02893
 38 Mo    0.00000   -0.00683   -0.00406
 39 O    -0.00366   -0.00776    0.01756
 40 O     0.00366   -0.00776    0.01756
 41 O    -0.00000    0.00278   -0.02815
 42 O     0.00000   -0.00527    0.01230
 43 Mo    0.00000   -0.03204   -0.03412
 44 Mo   -0.00000    0.02206   -0.01442
 45 O    -0.04890   -0.06397    0.06055
 46 O     0.04890   -0.06397    0.06055
 47 O     0.00000   -0.02342    0.04567
 48 O    -0.00000    0.00299    0.76403
 49 Mo    0.00000   -0.00075   -3.08320
 50 Mo   -0.00000    0.00314    2.36389
 51 O     2.46553    0.00009   -0.43105
 52 O    -2.46553    0.00009   -0.43105
 53 O     0.00000   -0.00348    2.37267
 54 O    -0.00000    0.00594   -3.02370
 55 Mo   -0.00000    0.00181    0.38588
 56 Mo   -0.00000    0.01034   -0.59944
 57 O     2.61083    0.00301   -0.24350
 58 O    -2.61083    0.00301   -0.24350
 59 O     0.00000   -0.06171    2.31799
 60 O     0.00000   -0.00970    0.02671
 61 Mo    0.00000   -0.01651    0.00697
 62 Mo    0.00000   -0.03044   -0.00674
 63 O     0.00431   -0.01625    0.00110
 64 O    -0.00431   -0.01625    0.00110
 65 O    -0.00000    0.02241   -0.04501
 66 O    -0.00000    0.00668    0.03025
 67 Mo   -0.00000    0.01887   -0.05499
 68 Mo    0.00000   -0.05139    0.06184
 69 O     0.00571   -0.00044    0.02758
 70 O    -0.00571   -0.00044    0.02758
 71 O     0.00000   -0.01770    0.02645
 72 N     0.00000   -0.15176   -0.59940
 73 N     0.00000   -0.04219    0.27756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.528750   24.941810    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.675559   26.037054    ( 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  03:37:55  -5.54   +inf  -629.778417    3      1      
iter:   2  03:40:21  -5.57  -4.04  -629.776934    2      1      
iter:   3  03:42:47  -5.72  -3.41  -629.777730    3      1      
iter:   4  03:45:12  -6.14  -4.61  -629.777820    2      1      
iter:   5  03:47:38  -6.60  -4.57  -629.777853    2      1      
iter:   6  03:50:04  -6.50  -4.66  -629.777773    3      1      
iter:   7  03:52:29  -6.79  -4.82  -629.777817    2      1      
iter:   8  03:54:53  -7.02  -4.73  -629.777659    2      1      
iter:   9  03:57:18  -7.73  -5.24  -629.777706    2      1      

Converged after 9 iterations.

Dipole moment: (-59.242960, -43.884574, 0.142674) |e|*Ang

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

Kinetic:       +211.787051
Potential:     -419.100700
External:        +0.000000
XC:            -434.255213
Entropy (-ST):   -1.299652
Local:          +12.440981
--------------------------
Free energy:   -630.427532
Extrapolated:  -629.777706

Fermi level: -4.72293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64305    0.06895
  0   316     -4.59459    0.04822
  0   317     -4.51750    0.02525
  0   318     -4.47568    0.01729

  1   315     -4.82578    0.32739
  1   316     -4.81674    0.31944
  1   317     -4.77039    0.27400
  1   318     -4.73403    0.23455



Forces in eV/Ang:
  0 O    -0.00000    0.00069    0.76715
  1 Mo    0.00000   -0.00728   -3.09079
  2 Mo    0.00000   -0.00010    2.37086
  3 O     2.47714    0.00110   -0.42925
  4 O    -2.47714    0.00110   -0.42925
  5 O    -0.00000    0.00349    2.38157
  6 O     0.00000   -0.00083   -3.05603
  7 Mo    0.00000   -0.19277    0.14624
  8 Mo   -0.00000    0.00080   -0.73347
  9 O     2.62750    0.02530   -0.21528
 10 O    -2.62750    0.02530   -0.21528
 11 O    -0.00000    0.00695    2.34144
 12 O    -0.00000    0.01563    0.02109
 13 Mo    0.00000   -0.05971   -0.04290
 14 Mo   -0.00000    0.02390   -0.00750
 15 O     0.00974    0.00619    0.02439
 16 O    -0.00974    0.00619    0.02439
 17 O     0.00000   -0.03627    0.32489
 18 O    -0.00000    0.00283    0.01765
 19 Mo    0.00000    0.00784   -0.00599
 20 Mo   -0.00000    0.18147   -0.34696
 21 O    -0.12259    0.09925    0.14851
 22 O     0.12259    0.09925    0.14851
 23 O     0.00000   -0.03211    0.03663
 24 O     0.00000   -0.00239    0.76504
 25 Mo   -0.00000    0.00126   -3.09138
 26 Mo    0.00000   -0.00333    2.36316
 27 O     2.47611   -0.00082   -0.42941
 28 O    -2.47611   -0.00082   -0.42941
 29 O    -0.00000    0.00971    2.37329
 30 O     0.00000   -0.00710   -3.02153
 31 Mo   -0.00000    0.20831    0.14581
 32 Mo    0.00000   -0.01429   -0.59137
 33 O     2.62776   -0.02102   -0.21593
 34 O    -2.62776   -0.02102   -0.21593
 35 O    -0.00000    0.06661    2.30545
 36 O     0.00000   -0.01899    0.03781
 37 Mo   -0.00000    0.05710   -0.02908
 38 Mo    0.00000   -0.00690   -0.00469
 39 O    -0.00363   -0.00778    0.01741
 40 O     0.00363   -0.00778    0.01741
 41 O    -0.00000    0.00257   -0.02746
 42 O     0.00000   -0.00537    0.01254
 43 Mo    0.00000   -0.03217   -0.03625
 44 Mo   -0.00000    0.02206   -0.01713
 45 O    -0.04852   -0.06427    0.05757
 46 O     0.04852   -0.06427    0.05757
 47 O     0.00000   -0.02372    0.04480
 48 O    -0.00000    0.00298    0.76433
 49 Mo    0.00000   -0.00075   -3.08314
 50 Mo   -0.00000    0.00314    2.36458
 51 O     2.46533    0.00009   -0.43085
 52 O    -2.46533    0.00009   -0.43085
 53 O     0.00000   -0.00348    2.37268
 54 O    -0.00000    0.00593   -3.02379
 55 Mo   -0.00000    0.00180    0.38560
 56 Mo   -0.00000    0.01032   -0.59969
 57 O     2.61074    0.00300   -0.24376
 58 O    -2.61074    0.00300   -0.24376
 59 O     0.00000   -0.06172    2.31784
 60 O     0.00000   -0.00973    0.02652
 61 Mo    0.00000   -0.01651    0.00656
 62 Mo    0.00000   -0.03038   -0.00736
 63 O     0.00435   -0.01625    0.00092
 64 O    -0.00435   -0.01625    0.00092
 65 O    -0.00000    0.02274   -0.04431
 66 O    -0.00000    0.00674    0.03042
 67 Mo   -0.00000    0.01889   -0.05736
 68 Mo    0.00000   -0.05143    0.05873
 69 O     0.00633   -0.00043    0.02538
 70 O    -0.00633   -0.00043    0.02538
 71 O     0.00000   -0.01738    0.02562
 72 N     0.00000   -0.15713   -0.65048
 73 N     0.00000   -0.03475    0.32146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.526528   24.939806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.674516   26.034341    ( 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  04:23:40  -4.38   +inf  -629.779877    3      1      
iter:   2  04:26:08  -3.94  -3.24  -629.941494    3      1      
iter:   3  04:28:35  -4.21  -2.53  -629.778344    3      1      
iter:   4  04:30:59  -4.86  -3.86  -629.778483    3      1      
iter:   5  04:33:25  -5.40  -4.30  -629.778551    3      1      
iter:   6  04:35:52  -5.59  -4.49  -629.778642    3      1      
iter:   7  04:38:20  -5.98  -4.43  -629.778615    2      1      
iter:   8  04:40:41  -6.23  -4.56  -629.778472    2      1      
iter:   9  04:43:02  -6.62  -5.02  -629.778632    2      1      
iter:  10  04:45:24  -6.71  -4.63  -629.778361    2      1      
iter:  11  04:47:48  -7.26  -4.80  -629.778446    2      1      
iter:  12  04:50:14  -7.34  -5.09  -629.778392    2      1      
iter:  13  04:52:40  -7.53  -5.00  -629.778446    2      1      

Converged after 13 iterations.

Dipole moment: (-59.242992, -43.885789, 0.142641) |e|*Ang

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

Kinetic:       +211.866116
Potential:     -419.160004
External:        +0.000000
XC:            -434.274331
Entropy (-ST):   -1.299712
Local:          +12.439630
--------------------------
Free energy:   -630.428302
Extrapolated:  -629.778446

Fermi level: -4.72291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64298    0.06893
  0   316     -4.59462    0.04824
  0   317     -4.51749    0.02525
  0   318     -4.47560    0.01728

  1   315     -4.82575    0.32738
  1   316     -4.81667    0.31938
  1   317     -4.77034    0.27396
  1   318     -4.73410    0.23464



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76713
  1 Mo    0.00000   -0.00728   -3.09023
  2 Mo    0.00000   -0.00010    2.37110
  3 O     2.47739    0.00110   -0.42907
  4 O    -2.47739    0.00110   -0.42907
  5 O    -0.00000    0.00350    2.38166
  6 O     0.00000   -0.00083   -3.05556
  7 Mo    0.00000   -0.19273    0.14615
  8 Mo   -0.00000    0.00080   -0.73337
  9 O     2.62737    0.02529   -0.21526
 10 O    -2.62737    0.02529   -0.21526
 11 O    -0.00000    0.00695    2.34144
 12 O    -0.00000    0.01562    0.02106
 13 Mo    0.00000   -0.05909   -0.04258
 14 Mo   -0.00000    0.02387   -0.00725
 15 O     0.00966    0.00612    0.02414
 16 O    -0.00966    0.00612    0.02414
 17 O     0.00000   -0.03507    0.32123
 18 O    -0.00000    0.00282    0.01739
 19 Mo    0.00000    0.00768   -0.00561
 20 Mo   -0.00000    0.17740   -0.34125
 21 O    -0.12200    0.09847    0.14911
 22 O     0.12200    0.09847    0.14911
 23 O     0.00000   -0.03195    0.03701
 24 O     0.00000   -0.00238    0.76503
 25 Mo   -0.00000    0.00125   -3.09082
 26 Mo    0.00000   -0.00333    2.36337
 27 O     2.47635   -0.00081   -0.42923
 28 O    -2.47635   -0.00081   -0.42923
 29 O    -0.00000    0.00971    2.37341
 30 O     0.00000   -0.00713   -3.02108
 31 Mo   -0.00000    0.20828    0.14572
 32 Mo    0.00000   -0.01430   -0.59125
 33 O     2.62763   -0.02102   -0.21592
 34 O    -2.62763   -0.02102   -0.21592
 35 O    -0.00000    0.06659    2.30549
 36 O     0.00000   -0.01885    0.03769
 37 Mo   -0.00000    0.05663   -0.02916
 38 Mo    0.00000   -0.00689   -0.00419
 39 O    -0.00370   -0.00772    0.01719
 40 O     0.00370   -0.00772    0.01719
 41 O    -0.00000    0.00268   -0.02788
 42 O     0.00000   -0.00541    0.01214
 43 Mo    0.00000   -0.03191   -0.03565
 44 Mo   -0.00000    0.02176   -0.01447
 45 O    -0.04829   -0.06373    0.05953
 46 O     0.04829   -0.06373    0.05953
 47 O     0.00000   -0.02396    0.04568
 48 O    -0.00000    0.00298    0.76431
 49 Mo    0.00000   -0.00074   -3.08260
 50 Mo   -0.00000    0.00315    2.36479
 51 O     2.46557    0.00009   -0.43067
 52 O    -2.46557    0.00009   -0.43067
 53 O     0.00000   -0.00349    2.37282
 54 O    -0.00000    0.00596   -3.02334
 55 Mo   -0.00000    0.00180    0.38552
 56 Mo   -0.00000    0.01033   -0.59966
 57 O     2.61063    0.00301   -0.24376
 58 O    -2.61063    0.00301   -0.24376
 59 O     0.00000   -0.06171    2.31791
 60 O     0.00000   -0.00974    0.02651
 61 Mo    0.00000   -0.01646    0.00667
 62 Mo    0.00000   -0.03037   -0.00684
 63 O     0.00416   -0.01624    0.00069
 64 O    -0.00416   -0.01624    0.00069
 65 O    -0.00000    0.02236   -0.04474
 66 O    -0.00000    0.00676    0.03004
 67 Mo   -0.00000    0.01883   -0.05648
 68 Mo    0.00000   -0.05154    0.06044
 69 O     0.00592   -0.00043    0.02662
 70 O    -0.00592   -0.00043    0.02662
 71 O     0.00000   -0.01714    0.02642
 72 N     0.00000   -0.15199   -0.71669
 73 N     0.00000   -0.00949    0.41967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.525423   24.939346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.673760   26.033650    ( 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  05:10:57  -5.20   +inf  -629.778538    3      1      
iter:   2  05:13:11  -4.83  -3.68  -629.800092    3      1      
iter:   3  05:15:24  -4.98  -3.02  -629.778069    3      1      
iter:   4  05:17:37  -5.48  -3.79  -629.778684    3      1      
iter:   5  05:19:51  -6.12  -4.86  -629.778728    2      1      
iter:   6  05:22:04  -6.47  -4.95  -629.778700    2      1      
iter:   7  05:24:18  -6.81  -5.02  -629.778719    2      1      
iter:   8  05:26:33  -7.06  -5.09  -629.778632    2      1      
iter:   9  05:28:48  -7.69  -5.15  -629.778705    2      1      

Converged after 9 iterations.

Dipole moment: (-59.242987, -43.886303, 0.143023) |e|*Ang

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

Kinetic:       +211.906960
Potential:     -419.194082
External:        +0.000000
XC:            -434.281966
Entropy (-ST):   -1.299630
Local:          +12.440198
--------------------------
Free energy:   -630.428520
Extrapolated:  -629.778705

Fermi level: -4.72265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64276    0.06895
  0   316     -4.59425    0.04819
  0   317     -4.51720    0.02524
  0   318     -4.47527    0.01727

  1   315     -4.82540    0.32731
  1   316     -4.81653    0.31949
  1   317     -4.77014    0.27401
  1   318     -4.73375    0.23454



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76719
  1 Mo    0.00000   -0.00728   -3.09050
  2 Mo    0.00000   -0.00010    2.37088
  3 O     2.47706    0.00110   -0.42921
  4 O    -2.47706    0.00110   -0.42921
  5 O    -0.00000    0.00350    2.38127
  6 O     0.00000   -0.00083   -3.05602
  7 Mo    0.00000   -0.19276    0.14607
  8 Mo   -0.00000    0.00080   -0.73350
  9 O     2.62737    0.02529   -0.21531
 10 O    -2.62737    0.02529   -0.21531
 11 O    -0.00000    0.00695    2.34173
 12 O    -0.00000    0.01562    0.02121
 13 Mo    0.00000   -0.05896   -0.04194
 14 Mo   -0.00000    0.02385   -0.00709
 15 O     0.00974    0.00610    0.02462
 16 O    -0.00974    0.00610    0.02462
 17 O     0.00000   -0.03456    0.32141
 18 O    -0.00000    0.00278    0.01762
 19 Mo    0.00000    0.00753   -0.00640
 20 Mo   -0.00000    0.17579   -0.34204
 21 O    -0.12174    0.09858    0.14736
 22 O     0.12174    0.09858    0.14736
 23 O     0.00000   -0.03188    0.03718
 24 O     0.00000   -0.00238    0.76509
 25 Mo   -0.00000    0.00125   -3.09109
 26 Mo    0.00000   -0.00334    2.36317
 27 O     2.47602   -0.00082   -0.42938
 28 O    -2.47602   -0.00082   -0.42938
 29 O    -0.00000    0.00970    2.37300
 30 O     0.00000   -0.00711   -3.02156
 31 Mo   -0.00000    0.20831    0.14564
 32 Mo    0.00000   -0.01427   -0.59132
 33 O     2.62763   -0.02103   -0.21597
 34 O    -2.62763   -0.02103   -0.21597
 35 O    -0.00000    0.06661    2.30574
 36 O     0.00000   -0.01879    0.03792
 37 Mo   -0.00000    0.05654   -0.02872
 38 Mo    0.00000   -0.00689   -0.00418
 39 O    -0.00360   -0.00771    0.01767
 40 O     0.00360   -0.00771    0.01767
 41 O    -0.00000    0.00251   -0.02753
 42 O     0.00000   -0.00539    0.01249
 43 Mo    0.00000   -0.03172   -0.03625
 44 Mo   -0.00000    0.02166   -0.01546
 45 O    -0.04825   -0.06386    0.05845
 46 O     0.04825   -0.06386    0.05845
 47 O     0.00000   -0.02412    0.04524
 48 O    -0.00000    0.00298    0.76437
 49 Mo    0.00000   -0.00074   -3.08286
 50 Mo   -0.00000    0.00315    2.36460
 51 O     2.46525    0.00009   -0.43082
 52 O    -2.46525    0.00009   -0.43082
 53 O     0.00000   -0.00348    2.37242
 54 O    -0.00000    0.00594   -3.02382
 55 Mo   -0.00000    0.00180    0.38540
 56 Mo   -0.00000    0.01030   -0.59975
 57 O     2.61062    0.00301   -0.24379
 58 O    -2.61062    0.00301   -0.24379
 59 O     0.00000   -0.06172    2.31816
 60 O     0.00000   -0.00975    0.02681
 61 Mo    0.00000   -0.01643    0.00693
 62 Mo    0.00000   -0.03036   -0.00682
 63 O     0.00436   -0.01624    0.00126
 64 O    -0.00436   -0.01624    0.00126
 65 O    -0.00000    0.02243   -0.04434
 66 O    -0.00000    0.00675    0.03038
 67 Mo   -0.00000    0.01876   -0.05755
 68 Mo    0.00000   -0.05152    0.05912
 69 O     0.00632   -0.00047    0.02548
 70 O    -0.00632   -0.00047    0.02548
 71 O     0.00000   -0.01705    0.02592
 72 N     0.00000   -0.15499   -0.73872
 73 N     0.00000   -0.00593    0.44287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.523667   24.938592    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.672981   26.033153    ( 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  05:58:49  -4.85   +inf  -629.780389    3      1      
iter:   2  06:01:15  -3.91  -3.21  -629.958892    3      1      
iter:   3  06:03:40  -4.14  -2.51  -629.779443    3      1      
iter:   4  06:06:03  -4.83  -4.16  -629.779241    3      1      
iter:   5  06:08:29  -5.32  -4.54  -629.779147    2      1      
iter:   6  06:10:55  -5.71  -4.68  -629.779212    2      1      
iter:   7  06:13:21  -5.96  -5.06  -629.779117    2      1      
iter:   8  06:15:46  -6.32  -4.85  -629.779205    2      1      
iter:   9  06:18:10  -6.68  -5.12  -629.779234    2      1      
iter:  10  06:20:35  -6.96  -5.24  -629.779243    2      1      
iter:  11  06:22:59  -7.30  -5.20  -629.779293    2      1      
iter:  12  06:25:24  -7.45  -5.07  -629.779196    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243015, -43.887008, 0.142244) |e|*Ang

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

Kinetic:       +211.818240
Potential:     -419.120235
External:        +0.000000
XC:            -434.267148
Entropy (-ST):   -1.299814
Local:          +12.439854
--------------------------
Free energy:   -630.429102
Extrapolated:  -629.779196

Fermi level: -4.72325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64325    0.06889
  0   316     -4.59514    0.04830
  0   317     -4.51786    0.02526
  0   318     -4.47601    0.01729

  1   315     -4.82620    0.32747
  1   316     -4.81692    0.31930
  1   317     -4.77062    0.27389
  1   318     -4.73456    0.23477



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76685
  1 Mo    0.00000   -0.00728   -3.08996
  2 Mo    0.00000   -0.00010    2.37149
  3 O     2.47779    0.00110   -0.42878
  4 O    -2.47779    0.00110   -0.42878
  5 O    -0.00000    0.00351    2.38186
  6 O     0.00000   -0.00083   -3.05526
  7 Mo    0.00000   -0.19274    0.14697
  8 Mo   -0.00000    0.00079   -0.73264
  9 O     2.62748    0.02528   -0.21483
 10 O    -2.62748    0.02528   -0.21483
 11 O    -0.00000    0.00695    2.34181
 12 O    -0.00000    0.01562    0.02123
 13 Mo    0.00000   -0.05872   -0.04122
 14 Mo   -0.00000    0.02384   -0.00659
 15 O     0.00962    0.00604    0.02463
 16 O    -0.00962    0.00604    0.02463
 17 O     0.00000   -0.03363    0.31983
 18 O    -0.00000    0.00279    0.01764
 19 Mo    0.00000    0.00762   -0.00521
 20 Mo   -0.00000    0.17263   -0.33558
 21 O    -0.12180    0.09799    0.14807
 22 O     0.12180    0.09799    0.14807
 23 O     0.00000   -0.03195    0.03734
 24 O     0.00000   -0.00239    0.76476
 25 Mo   -0.00000    0.00125   -3.09055
 26 Mo    0.00000   -0.00332    2.36379
 27 O     2.47675   -0.00082   -0.42895
 28 O    -2.47675   -0.00082   -0.42895
 29 O    -0.00000    0.00972    2.37365
 30 O     0.00000   -0.00714   -3.02076
 31 Mo   -0.00000    0.20829    0.14654
 32 Mo    0.00000   -0.01427   -0.59047
 33 O     2.62774   -0.02102   -0.21550
 34 O    -2.62774   -0.02102   -0.21550
 35 O    -0.00000    0.06656    2.30592
 36 O     0.00000   -0.01863    0.03787
 37 Mo   -0.00000    0.05642   -0.02825
 38 Mo    0.00000   -0.00696   -0.00335
 39 O    -0.00371   -0.00765    0.01773
 40 O     0.00371   -0.00765    0.01773
 41 O    -0.00000    0.00254   -0.02684
 42 O     0.00000   -0.00532    0.01212
 43 Mo    0.00000   -0.03170   -0.03523
 44 Mo   -0.00000    0.02124   -0.01390
 45 O    -0.04817   -0.06343    0.05963
 46 O     0.04817   -0.06343    0.05963
 47 O     0.00000   -0.02350    0.04542
 48 O    -0.00000    0.00298    0.76403
 49 Mo    0.00000   -0.00073   -3.08231
 50 Mo   -0.00000    0.00314    2.36521
 51 O     2.46598    0.00009   -0.43038
 52 O    -2.46598    0.00009   -0.43038
 53 O     0.00000   -0.00351    2.37308
 54 O    -0.00000    0.00597   -3.02301
 55 Mo   -0.00000    0.00181    0.38627
 56 Mo   -0.00000    0.01032   -0.59901
 57 O     2.61075    0.00302   -0.24332
 58 O    -2.61075    0.00302   -0.24332
 59 O     0.00000   -0.06168    2.31837
 60 O     0.00000   -0.00981    0.02685
 61 Mo    0.00000   -0.01642    0.00733
 62 Mo    0.00000   -0.03028   -0.00610
 63 O     0.00418   -0.01624    0.00121
 64 O    -0.00418   -0.01624    0.00121
 65 O    -0.00000    0.02214   -0.04389
 66 O    -0.00000    0.00664    0.03015
 67 Mo   -0.00000    0.01880   -0.05587
 68 Mo    0.00000   -0.05114    0.06042
 69 O     0.00579   -0.00048    0.02616
 70 O    -0.00579   -0.00048    0.02616
 71 O     0.00000   -0.01757    0.02623
 72 N     0.00000   -0.14021   -0.69546
 73 N     0.00000   -0.00057    0.40486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.521682   24.935389    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.671947   26.030507    ( 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  06:44:10  -4.31   +inf  -629.793041    3      1      
iter:   2  06:46:35  -3.80  -3.18  -629.947381    3      1      
iter:   3  06:49:00  -4.03  -2.45  -629.780829    3      1      
iter:   4  06:51:25  -4.80  -4.27  -629.780784    2      1      
iter:   5  06:53:51  -5.31  -4.42  -629.780473    2      1      
iter:   6  06:56:18  -5.60  -4.37  -629.780271    2      1      
iter:   7  06:58:44  -5.84  -4.43  -629.780549    2      1      
iter:   8  07:01:09  -6.29  -4.92  -629.780440    2      1      
iter:   9  07:03:34  -6.52  -4.71  -629.780567    2      1      
iter:  10  07:05:59  -6.78  -5.08  -629.780543    2      1      
iter:  11  07:08:25  -6.91  -5.05  -629.780634    2      1      
iter:  12  07:10:51  -7.36  -4.80  -629.780584    2      1      
iter:  13  07:13:17  -7.69  -5.10  -629.780516    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243034, -43.886489, 0.140327) |e|*Ang

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

Kinetic:       +211.712520
Potential:     -419.033252
External:        +0.000000
XC:            -434.249051
Entropy (-ST):   -1.299852
Local:          +12.439192
--------------------------
Free energy:   -630.430442
Extrapolated:  -629.780516

Fermi level: -4.72507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64509    0.06890
  0   316     -4.59688    0.04827
  0   317     -4.51964    0.02525
  0   318     -4.47778    0.01728

  1   315     -4.82796    0.32743
  1   316     -4.81879    0.31935
  1   317     -4.77243    0.27389
  1   318     -4.73634    0.23473



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76714
  1 Mo    0.00000   -0.00728   -3.09039
  2 Mo    0.00000   -0.00010    2.37085
  3 O     2.47749    0.00110   -0.42914
  4 O    -2.47749    0.00110   -0.42914
  5 O    -0.00000    0.00350    2.38182
  6 O     0.00000   -0.00083   -3.05592
  7 Mo    0.00000   -0.19274    0.14678
  8 Mo   -0.00000    0.00080   -0.73288
  9 O     2.62736    0.02529   -0.21506
 10 O    -2.62736    0.02529   -0.21506
 11 O    -0.00000    0.00696    2.34098
 12 O    -0.00000    0.01560    0.02072
 13 Mo    0.00000   -0.05812   -0.04129
 14 Mo   -0.00000    0.02383   -0.00725
 15 O     0.00959    0.00598    0.02436
 16 O    -0.00959    0.00598    0.02436
 17 O     0.00000   -0.03277    0.31547
 18 O    -0.00000    0.00279    0.01786
 19 Mo    0.00000    0.00776   -0.00516
 20 Mo   -0.00000    0.17051   -0.32768
 21 O    -0.12056    0.09673    0.14599
 22 O     0.12056    0.09673    0.14599
 23 O     0.00000   -0.03205    0.03685
 24 O     0.00000   -0.00239    0.76505
 25 Mo   -0.00000    0.00124   -3.09099
 26 Mo    0.00000   -0.00333    2.36309
 27 O     2.47645   -0.00082   -0.42931
 28 O    -2.47645   -0.00082   -0.42931
 29 O    -0.00000    0.00968    2.37350
 30 O     0.00000   -0.00713   -3.02141
 31 Mo   -0.00000    0.20829    0.14636
 32 Mo    0.00000   -0.01428   -0.59071
 33 O     2.62761   -0.02104   -0.21574
 34 O    -2.62761   -0.02104   -0.21574
 35 O    -0.00000    0.06659    2.30521
 36 O     0.00000   -0.01845    0.03717
 37 Mo   -0.00000    0.05580   -0.02850
 38 Mo    0.00000   -0.00676   -0.00421
 39 O    -0.00371   -0.00759    0.01749
 40 O     0.00371   -0.00759    0.01749
 41 O    -0.00000    0.00274   -0.02695
 42 O     0.00000   -0.00519    0.01172
 43 Mo    0.00000   -0.03168   -0.03503
 44 Mo   -0.00000    0.02089   -0.01384
 45 O    -0.04669   -0.06215    0.05778
 46 O     0.04669   -0.06215    0.05778
 47 O     0.00000   -0.02345    0.04496
 48 O    -0.00000    0.00299    0.76432
 49 Mo    0.00000   -0.00072   -3.08278
 50 Mo   -0.00000    0.00315    2.36450
 51 O     2.46568    0.00009   -0.43074
 52 O    -2.46568    0.00009   -0.43074
 53 O     0.00000   -0.00347    2.37298
 54 O    -0.00000    0.00595   -3.02367
 55 Mo   -0.00000    0.00180    0.38618
 56 Mo   -0.00000    0.01033   -0.59928
 57 O     2.61065    0.00302   -0.24357
 58 O    -2.61065    0.00302   -0.24357
 59 O     0.00000   -0.06172    2.31767
 60 O     0.00000   -0.00991    0.02629
 61 Mo    0.00000   -0.01637    0.00656
 62 Mo    0.00000   -0.03047   -0.00699
 63 O     0.00422   -0.01623    0.00096
 64 O    -0.00422   -0.01623    0.00096
 65 O    -0.00000    0.02171   -0.04400
 66 O    -0.00000    0.00654    0.02981
 67 Mo   -0.00000    0.01856   -0.05523
 68 Mo    0.00000   -0.05119    0.05981
 69 O     0.00579   -0.00043    0.02569
 70 O    -0.00579   -0.00043    0.02569
 71 O     0.00000   -0.01741    0.02587
 72 N     0.00000   -0.11842   -0.58841
 73 N    -0.00000    0.01610    0.33493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.519863   24.933773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.671072   26.029163    ( 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  07:31:54  -4.74   +inf  -629.785399    2      1      
iter:   2  07:34:20  -4.48  -3.51  -629.806700    3      1      
iter:   3  07:36:45  -4.64  -2.81  -629.781678    3      1      
iter:   4  07:39:09  -5.44  -4.15  -629.781290    2      1      
iter:   5  07:41:34  -5.93  -4.68  -629.781122    2      1      
iter:   6  07:44:00  -6.18  -4.72  -629.781152    2      1      
iter:   7  07:46:25  -6.45  -4.87  -629.781217    2      1      
iter:   8  07:48:52  -6.81  -5.14  -629.781269    2      1      
iter:   9  07:51:13  -7.39  -5.22  -629.781095    2      1      
iter:  10  07:53:30  -7.28  -4.69  -629.781294    2      1      
iter:  11  07:55:47  -7.67  -5.04  -629.781269    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243036, -43.886599, 0.139613) |e|*Ang

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

Kinetic:       +211.653461
Potential:     -418.986064
External:        +0.000000
XC:            -434.238266
Entropy (-ST):   -1.299761
Local:          +12.439481
--------------------------
Free energy:   -630.431149
Extrapolated:  -629.781269

Fermi level: -4.72598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64615    0.06898
  0   316     -4.59758    0.04819
  0   317     -4.52051    0.02524
  0   318     -4.47887    0.01731

  1   315     -4.82886    0.32742
  1   316     -4.81985    0.31948
  1   317     -4.77336    0.27390
  1   318     -4.73709    0.23456



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.76744
  1 Mo    0.00000   -0.00728   -3.09109
  2 Mo    0.00000   -0.00010    2.37016
  3 O     2.47688    0.00111   -0.42946
  4 O    -2.47688    0.00111   -0.42946
  5 O    -0.00000    0.00351    2.38111
  6 O     0.00000   -0.00083   -3.05689
  7 Mo    0.00000   -0.19273    0.14581
  8 Mo   -0.00000    0.00080   -0.73350
  9 O     2.62753    0.02525   -0.21548
 10 O    -2.62753    0.02525   -0.21548
 11 O    -0.00000    0.00696    2.34127
 12 O    -0.00000    0.01560    0.02067
 13 Mo    0.00000   -0.05774   -0.04078
 14 Mo   -0.00000    0.02381   -0.00699
 15 O     0.00983    0.00599    0.02430
 16 O    -0.00983    0.00599    0.02430
 17 O     0.00000   -0.03183    0.31334
 18 O    -0.00000    0.00275    0.01805
 19 Mo    0.00000    0.00746   -0.00476
 20 Mo   -0.00000    0.16770   -0.32141
 21 O    -0.12003    0.09616    0.14514
 22 O     0.12003    0.09616    0.14514
 23 O     0.00000   -0.03200    0.03635
 24 O     0.00000   -0.00240    0.76534
 25 Mo   -0.00000    0.00124   -3.09169
 26 Mo    0.00000   -0.00333    2.36242
 27 O     2.47584   -0.00083   -0.42963
 28 O    -2.47584   -0.00083   -0.42963
 29 O    -0.00000    0.00969    2.37289
 30 O     0.00000   -0.00710   -3.02238
 31 Mo   -0.00000    0.20828    0.14540
 32 Mo    0.00000   -0.01424   -0.59126
 33 O     2.62777   -0.02101   -0.21617
 34 O    -2.62777   -0.02101   -0.21617
 35 O    -0.00000    0.06660    2.30544
 36 O     0.00000   -0.01835    0.03715
 37 Mo   -0.00000    0.05553   -0.02826
 38 Mo    0.00000   -0.00684   -0.00407
 39 O    -0.00347   -0.00761    0.01744
 40 O     0.00347   -0.00761    0.01744
 41 O    -0.00000    0.00273   -0.02677
 42 O     0.00000   -0.00510    0.01182
 43 Mo    0.00000   -0.03132   -0.03455
 44 Mo   -0.00000    0.02052   -0.01248
 45 O    -0.04633   -0.06169    0.05785
 46 O     0.04633   -0.06169    0.05785
 47 O     0.00000   -0.02310    0.04449
 48 O    -0.00000    0.00300    0.76460
 49 Mo    0.00000   -0.00071   -3.08343
 50 Mo   -0.00000    0.00315    2.36384
 51 O     2.46507    0.00009   -0.43106
 52 O    -2.46507    0.00009   -0.43106
 53 O     0.00000   -0.00349    2.37239
 54 O    -0.00000    0.00591   -3.02464
 55 Mo   -0.00000    0.00180    0.38515
 56 Mo   -0.00000    0.01030   -0.59991
 57 O     2.61079    0.00303   -0.24398
 58 O    -2.61079    0.00303   -0.24398
 59 O     0.00000   -0.06173    2.31791
 60 O     0.00000   -0.00993    0.02634
 61 Mo    0.00000   -0.01633    0.00658
 62 Mo    0.00000   -0.03040   -0.00687
 63 O     0.00455   -0.01623    0.00111
 64 O    -0.00455   -0.01623    0.00111
 65 O    -0.00000    0.02152   -0.04384
 66 O    -0.00000    0.00644    0.02999
 67 Mo   -0.00000    0.01853   -0.05452
 68 Mo    0.00000   -0.05109    0.06060
 69 O     0.00588   -0.00043    0.02569
 70 O    -0.00588   -0.00043    0.02569
 71 O     0.00000   -0.01774    0.02542
 72 N     0.00000   -0.12437   -0.54494
 73 N    -0.00000    0.02418    0.30532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.517764   24.933669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.670576   26.029340    ( 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  -4.88   +inf  -629.781001    3      1      
iter:   2  08:20:16  -4.66  -3.49  -629.804043    3      1      
iter:   3  08:22:43  -4.76  -3.01  -629.781442    2      1      
iter:   4  08:25:11  -5.39  -3.41  -629.781646    3      1      
iter:   5  08:27:40  -5.93  -4.64  -629.781419    2      1      
iter:   6  08:30:07  -6.09  -4.57  -629.781520    3      1      
iter:   7  08:32:33  -6.42  -4.81  -629.781489    2      1      
iter:   8  08:35:01  -6.85  -4.83  -629.781576    2      1      
iter:   9  08:37:30  -7.25  -5.25  -629.781613    2      1      
iter:  10  08:39:58  -7.74  -5.20  -629.781496    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243051, -43.887218, 0.138792) |e|*Ang

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

Kinetic:       +211.550790
Potential:     -418.903001
External:        +0.000000
XC:            -434.219396
Entropy (-ST):   -1.300031
Local:          +12.440126
--------------------------
Free energy:   -630.431511
Extrapolated:  -629.781496

Fermi level: -4.72647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64644    0.06888
  0   316     -4.59852    0.04836
  0   317     -4.52108    0.02526
  0   318     -4.47945    0.01733

  1   315     -4.82960    0.32762
  1   316     -4.82002    0.31919
  1   317     -4.77371    0.27375
  1   318     -4.73792    0.23492



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76677
  1 Mo    0.00000   -0.00729   -3.09023
  2 Mo    0.00000   -0.00010    2.37122
  3 O     2.47806    0.00112   -0.42883
  4 O    -2.47806    0.00112   -0.42883
  5 O    -0.00000    0.00353    2.38236
  6 O     0.00000   -0.00083   -3.05498
  7 Mo    0.00000   -0.19271    0.14712
  8 Mo   -0.00000    0.00079   -0.73235
  9 O     2.62759    0.02526   -0.21489
 10 O    -2.62759    0.02526   -0.21489
 11 O    -0.00000    0.00695    2.34126
 12 O    -0.00000    0.01559    0.02073
 13 Mo    0.00000   -0.05762   -0.04014
 14 Mo   -0.00000    0.02377   -0.00659
 15 O     0.00956    0.00592    0.02427
 16 O    -0.00956    0.00592    0.02427
 17 O     0.00000   -0.03050    0.31242
 18 O    -0.00000    0.00272    0.01771
 19 Mo    0.00000    0.00791   -0.00346
 20 Mo   -0.00000    0.16313   -0.31620
 21 O    -0.12032    0.09574    0.14598
 22 O     0.12032    0.09574    0.14598
 23 O     0.00000   -0.03197    0.03597
 24 O     0.00000   -0.00241    0.76469
 25 Mo   -0.00000    0.00125   -3.09082
 26 Mo    0.00000   -0.00332    2.36349
 27 O     2.47702   -0.00083   -0.42900
 28 O    -2.47702   -0.00083   -0.42900
 29 O    -0.00000    0.00970    2.37411
 30 O     0.00000   -0.00717   -3.02044
 31 Mo   -0.00000    0.20827    0.14670
 32 Mo    0.00000   -0.01427   -0.59012
 33 O     2.62782   -0.02103   -0.21560
 34 O    -2.62782   -0.02103   -0.21560
 35 O    -0.00000    0.06659    2.30537
 36 O     0.00000   -0.01818    0.03713
 37 Mo   -0.00000    0.05556   -0.02809
 38 Mo    0.00000   -0.00683   -0.00319
 39 O    -0.00371   -0.00754    0.01744
 40 O     0.00371   -0.00754    0.01744
 41 O    -0.00000    0.00275   -0.02646
 42 O     0.00000   -0.00503    0.01113
 43 Mo    0.00000   -0.03144   -0.03319
 44 Mo   -0.00000    0.02009   -0.01187
 45 O    -0.04686   -0.06140    0.05992
 46 O     0.04686   -0.06140    0.05992
 47 O     0.00000   -0.02243    0.04477
 48 O    -0.00000    0.00300    0.76394
 49 Mo    0.00000   -0.00071   -3.08259
 50 Mo   -0.00000    0.00314    2.36491
 51 O     2.46626    0.00009   -0.43043
 52 O    -2.46626    0.00009   -0.43043
 53 O     0.00000   -0.00352    2.37362
 54 O    -0.00000    0.00597   -3.02269
 55 Mo   -0.00000    0.00181    0.38643
 56 Mo   -0.00000    0.01034   -0.59887
 57 O     2.61089    0.00303   -0.24339
 58 O    -2.61089    0.00303   -0.24339
 59 O     0.00000   -0.06172    2.31788
 60 O     0.00000   -0.00997    0.02648
 61 Mo    0.00000   -0.01627    0.00682
 62 Mo    0.00000   -0.03034   -0.00606
 63 O     0.00424   -0.01621    0.00090
 64 O    -0.00424   -0.01621    0.00090
 65 O    -0.00000    0.02117   -0.04378
 66 O    -0.00000    0.00637    0.02934
 67 Mo   -0.00000    0.01832   -0.05275
 68 Mo    0.00000   -0.05080    0.06118
 69 O     0.00530   -0.00052    0.02668
 70 O    -0.00530   -0.00052    0.02668
 71 O     0.00000   -0.01838    0.02560
 72 N     0.00000   -0.14225   -0.49815
 73 N    -0.00000    0.01088    0.24178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.514297   24.931818    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.670039   26.027627    ( 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  09:07:48  -4.18   +inf  -629.834161    3      1      
iter:   2  09:10:14  -3.09  -2.80  -630.831013    3      1      
iter:   3  09:12:42  -3.41  -2.07  -629.786607    3      1      
iter:   4  09:15:10  -3.99  -3.33  -629.783610    3      1      
iter:   5  09:17:37  -4.58  -3.98  -629.782972    2      1      
iter:   6  09:20:03  -4.91  -4.24  -629.782601    2      1      
iter:   7  09:22:28  -5.21  -4.56  -629.782496    2      1      
iter:   8  09:24:53  -5.52  -4.76  -629.782448    2      1      
iter:   9  09:27:19  -5.78  -4.82  -629.782703    2      1      
iter:  10  09:29:45  -6.14  -4.60  -629.782514    2      1      
iter:  11  09:32:11  -6.53  -4.88  -629.782469    2      1      
iter:  12  09:34:35  -6.66  -4.80  -629.782550    2      1      
iter:  13  09:36:58  -6.93  -5.13  -629.782505    2      1      
iter:  14  09:39:22  -7.24  -5.19  -629.782497    2      1      
iter:  15  09:41:48  -7.48  -5.30  -629.782493    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243039, -43.887565, 0.137805) |e|*Ang

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

Kinetic:       +211.478784
Potential:     -418.845609
External:        +0.000000
XC:            -434.205564
Entropy (-ST):   -1.299936
Local:          +12.439865
--------------------------
Free energy:   -630.432461
Extrapolated:  -629.782493

Fermi level: -4.72756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64758    0.06890
  0   316     -4.59937    0.04827
  0   317     -4.52209    0.02524
  0   318     -4.48033    0.01729

  1   315     -4.83047    0.32744
  1   316     -4.82131    0.31937
  1   317     -4.77487    0.27382
  1   318     -4.73887    0.23477



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76705
  1 Mo    0.00000   -0.00730   -3.09064
  2 Mo    0.00000   -0.00011    2.37088
  3 O     2.47746    0.00108   -0.42911
  4 O    -2.47746    0.00108   -0.42911
  5 O    -0.00000    0.00352    2.38171
  6 O     0.00000   -0.00083   -3.05594
  7 Mo    0.00000   -0.19275    0.14682
  8 Mo   -0.00000    0.00079   -0.73242
  9 O     2.62736    0.02522   -0.21502
 10 O    -2.62736    0.02522   -0.21502
 11 O    -0.00000    0.00697    2.34110
 12 O    -0.00000    0.01554    0.02073
 13 Mo    0.00000   -0.05701   -0.03975
 14 Mo   -0.00000    0.02379   -0.00664
 15 O     0.00956    0.00594    0.02432
 16 O    -0.00956    0.00594    0.02432
 17 O     0.00000   -0.02862    0.31029
 18 O    -0.00000    0.00276    0.01808
 19 Mo   -0.00000    0.00828   -0.00396
 20 Mo   -0.00000    0.15679   -0.31340
 21 O    -0.11949    0.09489    0.14309
 22 O     0.11949    0.09489    0.14309
 23 O     0.00000   -0.03236    0.03486
 24 O     0.00000   -0.00240    0.76499
 25 Mo   -0.00000    0.00123   -3.09123
 26 Mo    0.00000   -0.00331    2.36312
 27 O     2.47641   -0.00080   -0.42929
 28 O    -2.47641   -0.00080   -0.42929
 29 O    -0.00000    0.00969    2.37350
 30 O     0.00000   -0.00715   -3.02144
 31 Mo   -0.00000    0.20830    0.14643
 32 Mo    0.00000   -0.01423   -0.59015
 33 O     2.62759   -0.02100   -0.21574
 34 O    -2.62759   -0.02100   -0.21574
 35 O    -0.00000    0.06659    2.30532
 36 O     0.00000   -0.01806    0.03685
 37 Mo   -0.00000    0.05511   -0.02825
 38 Mo    0.00000   -0.00681   -0.00360
 39 O    -0.00367   -0.00755    0.01757
 40 O     0.00367   -0.00755    0.01757
 41 O    -0.00000    0.00253   -0.02619
 42 O     0.00000   -0.00497    0.01129
 43 Mo    0.00000   -0.03171   -0.03410
 44 Mo   -0.00000    0.02032   -0.01301
 45 O    -0.04541   -0.06088    0.05726
 46 O     0.04541   -0.06088    0.05726
 47 O     0.00000   -0.02266    0.04361
 48 O    -0.00000    0.00300    0.76422
 49 Mo    0.00000   -0.00068   -3.08298
 50 Mo   -0.00000    0.00314    2.36453
 51 O     2.46562    0.00009   -0.43071
 52 O    -2.46562    0.00009   -0.43071
 53 O     0.00000   -0.00351    2.37307
 54 O    -0.00000    0.00595   -3.02369
 55 Mo   -0.00000    0.00181    0.38617
 56 Mo   -0.00000    0.01033   -0.59908
 57 O     2.61062    0.00305   -0.24355
 58 O    -2.61062    0.00305   -0.24355
 59 O     0.00000   -0.06172    2.31784
 60 O     0.00000   -0.00986    0.02638
 61 Mo    0.00000   -0.01623    0.00654
 62 Mo    0.00000   -0.03041   -0.00653
 63 O     0.00425   -0.01623    0.00108
 64 O    -0.00425   -0.01623    0.00108
 65 O    -0.00000    0.02078   -0.04393
 66 O    -0.00000    0.00624    0.02958
 67 Mo   -0.00000    0.01815   -0.05324
 68 Mo    0.00000   -0.05078    0.05946
 69 O     0.00558   -0.00031    0.02546
 70 O    -0.00558   -0.00031    0.02546
 71 O     0.00000   -0.01764    0.02485
 72 N     0.00000   -0.12191   -0.43629
 73 N    -0.00000    0.01836    0.17840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.511691   24.928858    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.669504   26.024857    ( 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  09:53:07  -4.31   +inf  -629.786522    2      1      
iter:   2  09:55:34  -4.56  -3.62  -629.797317    3      1      
iter:   3  09:57:59  -4.82  -2.91  -629.783777    3      1      
iter:   4  10:00:23  -5.55  -4.40  -629.783564    2      1      
iter:   5  10:02:48  -5.68  -4.46  -629.783477    2      1      
iter:   6  10:05:12  -6.13  -4.63  -629.783513    2      1      
iter:   7  10:07:36  -6.50  -4.83  -629.783588    2      1      
iter:   8  10:10:01  -6.65  -5.08  -629.783709    2      1      
iter:   9  10:12:26  -7.12  -4.84  -629.783175    2      1      
iter:  10  10:14:49  -6.94  -4.25  -629.783616    2      1      
iter:  11  10:17:08  -7.53  -5.15  -629.783578    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243054, -43.887498, 0.136238) |e|*Ang

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

Kinetic:       +211.410520
Potential:     -418.789500
External:        +0.000000
XC:            -434.194048
Entropy (-ST):   -1.299955
Local:          +12.439427
--------------------------
Free energy:   -630.433555
Extrapolated:  -629.783578

Fermi level: -4.72910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.64915    0.06892
  0   316     -4.60083    0.04824
  0   317     -4.52361    0.02524
  0   318     -4.48191    0.01730

  1   315     -4.83200    0.32743
  1   316     -4.82289    0.31941
  1   317     -4.77639    0.27381
  1   318     -4.74036    0.23471



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76736
  1 Mo    0.00000   -0.00732   -3.09089
  2 Mo    0.00000   -0.00011    2.37045
  3 O     2.47723    0.00104   -0.42934
  4 O    -2.47723    0.00104   -0.42934
  5 O    -0.00000    0.00353    2.38106
  6 O     0.00000   -0.00082   -3.05647
  7 Mo    0.00000   -0.19274    0.14640
  8 Mo   -0.00000    0.00079   -0.73290
  9 O     2.62742    0.02519   -0.21546
 10 O    -2.62742    0.02519   -0.21546
 11 O    -0.00000    0.00698    2.34081
 12 O    -0.00000    0.01553    0.02016
 13 Mo    0.00000   -0.05634   -0.03920
 14 Mo   -0.00000    0.02372   -0.00691
 15 O     0.00969    0.00585    0.02385
 16 O    -0.00969    0.00585    0.02385
 17 O     0.00000   -0.02719    0.30663
 18 O    -0.00000    0.00270    0.01807
 19 Mo    0.00000    0.00790   -0.00401
 20 Mo   -0.00000    0.15312   -0.30506
 21 O    -0.11817    0.09362    0.14114
 22 O     0.11817    0.09362    0.14114
 23 O     0.00000   -0.03216    0.03450
 24 O     0.00000   -0.00239    0.76532
 25 Mo   -0.00000    0.00125   -3.09148
 26 Mo    0.00000   -0.00328    2.36265
 27 O     2.47618   -0.00076   -0.42951
 28 O    -2.47618   -0.00076   -0.42951
 29 O    -0.00000    0.00971    2.37282
 30 O     0.00000   -0.00713   -3.02196
 31 Mo   -0.00000    0.20832    0.14600
 32 Mo    0.00000   -0.01419   -0.59058
 33 O     2.62764   -0.02098   -0.21620
 34 O    -2.62764   -0.02098   -0.21620
 35 O    -0.00000    0.06658    2.30510
 36 O     0.00000   -0.01785    0.03630
 37 Mo   -0.00000    0.05452   -0.02813
 38 Mo    0.00000   -0.00680   -0.00376
 39 O    -0.00352   -0.00748    0.01713
 40 O     0.00352   -0.00748    0.01713
 41 O    -0.00000    0.00262   -0.02604
 42 O     0.00000   -0.00494    0.01095
 43 Mo    0.00000   -0.03119   -0.03364
 44 Mo   -0.00000    0.01958   -0.01122
 45 O    -0.04448   -0.05976    0.05694
 46 O     0.04448   -0.05976    0.05694
 47 O     0.00000   -0.02246    0.04334
 48 O    -0.00000    0.00297    0.76454
 49 Mo    0.00000   -0.00067   -3.08325
 50 Mo   -0.00000    0.00311    2.36406
 51 O     2.46535    0.00008   -0.43095
 52 O    -2.46535    0.00008   -0.43095
 53 O     0.00000   -0.00355    2.37243
 54 O    -0.00000    0.00592   -3.02421
 55 Mo   -0.00000    0.00180    0.38570
 56 Mo   -0.00000    0.01030   -0.59965
 57 O     2.61066    0.00305   -0.24401
 58 O    -2.61066    0.00305   -0.24401
 59 O     0.00000   -0.06172    2.31768
 60 O     0.00000   -0.00991    0.02601
 61 Mo    0.00000   -0.01615    0.00632
 62 Mo    0.00000   -0.03036   -0.00671
 63 O     0.00436   -0.01621    0.00078
 64 O    -0.00436   -0.01621    0.00078
 65 O    -0.00000    0.02038   -0.04364
 66 O    -0.00000    0.00624    0.02938
 67 Mo   -0.00000    0.01801   -0.05245
 68 Mo    0.00000   -0.05109    0.05940
 69 O     0.00555   -0.00033    0.02521
 70 O    -0.00555   -0.00033    0.02521
 71 O     0.00000   -0.01792    0.02449
 72 N     0.00000   -0.09250   -0.39310
 73 N    -0.00000    0.02213    0.13469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.508278   24.925095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.668902   26.021750    ( 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  10:38:19  -4.10   +inf  -629.786866    3      1      
iter:   2  10:40:39  -4.59  -3.68  -629.792008    3      1      
iter:   3  10:43:00  -4.85  -3.02  -629.785759    3      1      
iter:   4  10:45:16  -5.36  -3.83  -629.784945    3      1      
iter:   5  10:47:30  -5.69  -4.57  -629.784538    2      1      
iter:   6  10:49:43  -5.72  -4.27  -629.784746    2      1      
iter:   7  10:51:57  -6.31  -4.59  -629.784702    2      1      
iter:   8  10:54:06  -6.41  -4.52  -629.784947    2      1      
iter:   9  10:56:14  -6.63  -4.90  -629.784955    2      1      
iter:  10  10:58:20  -7.14  -4.83  -629.784853    2      1      
iter:  11  11:00:27  -7.18  -4.94  -629.784966    2      1      
iter:  12  11:02:34  -7.45  -4.76  -629.784878    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243053, -43.887078, 0.133964) |e|*Ang

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

Kinetic:       +211.259219
Potential:     -418.668473
External:        +0.000000
XC:            -434.164862
Entropy (-ST):   -1.300030
Local:          +12.439253
--------------------------
Free energy:   -630.434893
Extrapolated:  -629.784878

Fermi level: -4.73133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.65138    0.06892
  0   316     -4.60305    0.04824
  0   317     -4.52580    0.02523
  0   318     -4.48415    0.01730

  1   315     -4.83422    0.32743
  1   316     -4.82516    0.31944
  1   317     -4.77857    0.27376
  1   318     -4.74260    0.23473



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.76742
  1 Mo    0.00000   -0.00730   -3.09088
  2 Mo    0.00000   -0.00012    2.37083
  3 O     2.47722    0.00112   -0.42914
  4 O    -2.47722    0.00112   -0.42914
  5 O    -0.00000    0.00353    2.38121
  6 O     0.00000   -0.00083   -3.05608
  7 Mo    0.00000   -0.19272    0.14649
  8 Mo   -0.00000    0.00079   -0.73255
  9 O     2.62740    0.02519   -0.21507
 10 O    -2.62740    0.02519   -0.21507
 11 O    -0.00000    0.00697    2.34129
 12 O    -0.00000    0.01550    0.02032
 13 Mo    0.00000   -0.05555   -0.03810
 14 Mo   -0.00000    0.02372   -0.00655
 15 O     0.00970    0.00577    0.02412
 16 O    -0.00970    0.00577    0.02412
 17 O     0.00000   -0.02509    0.30193
 18 O    -0.00000    0.00271    0.01842
 19 Mo   -0.00000    0.00823   -0.00298
 20 Mo   -0.00000    0.14607   -0.29415
 21 O    -0.11727    0.09210    0.13839
 22 O     0.11727    0.09210    0.13839
 23 O     0.00000   -0.03249    0.03343
 24 O     0.00000   -0.00243    0.76539
 25 Mo   -0.00000    0.00122   -3.09147
 26 Mo    0.00000   -0.00333    2.36308
 27 O     2.47617   -0.00084   -0.42932
 28 O    -2.47617   -0.00084   -0.42932
 29 O    -0.00000    0.00968    2.37306
 30 O     0.00000   -0.00716   -3.02156
 31 Mo   -0.00000    0.20830    0.14611
 32 Mo    0.00000   -0.01418   -0.59016
 33 O     2.62761   -0.02100   -0.21583
 34 O    -2.62761   -0.02100   -0.21583
 35 O    -0.00000    0.06658    2.30565
 36 O     0.00000   -0.01758    0.03644
 37 Mo   -0.00000    0.05388   -0.02752
 38 Mo    0.00000   -0.00689   -0.00341
 39 O    -0.00346   -0.00739    0.01747
 40 O     0.00346   -0.00739    0.01747
 41 O    -0.00000    0.00261   -0.02498
 42 O     0.00000   -0.00477    0.01065
 43 Mo    0.00000   -0.03127   -0.03304
 44 Mo   -0.00000    0.01929   -0.01158
 45 O    -0.04286   -0.05832    0.05449
 46 O     0.04286   -0.05832    0.05449
 47 O     0.00000   -0.02178    0.04241
 48 O    -0.00000    0.00302    0.76459
 49 Mo    0.00000   -0.00064   -3.08321
 50 Mo   -0.00000    0.00316    2.36448
 51 O     2.46541    0.00009   -0.43074
 52 O    -2.46541    0.00009   -0.43074
 53 O     0.00000   -0.00353    2.37270
 54 O    -0.00000    0.00595   -3.02382
 55 Mo   -0.00000    0.00181    0.38579
 56 Mo   -0.00000    0.01031   -0.59940
 57 O     2.61067    0.00307   -0.24361
 58 O    -2.61067    0.00307   -0.24361
 59 O     0.00000   -0.06173    2.31823
 60 O     0.00000   -0.00995    0.02633
 61 Mo    0.00000   -0.01608    0.00636
 62 Mo    0.00000   -0.03029   -0.00648
 63 O     0.00448   -0.01623    0.00119
 64 O    -0.00448   -0.01623    0.00119
 65 O    -0.00000    0.01989   -0.04307
 66 O    -0.00000    0.00603    0.02923
 67 Mo   -0.00000    0.01778   -0.05080
 68 Mo    0.00000   -0.05042    0.05923
 69 O     0.00551   -0.00022    0.02458
 70 O    -0.00551   -0.00022    0.02458
 71 O     0.00000   -0.01830    0.02379
 72 N     0.00000   -0.06731   -0.28559
 73 N     0.00000   -0.00550    0.02343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   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    1.503989   24.920064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.668129   26.017821    ( 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  11:35:18  -3.88   +inf  -629.788960    3      1      
iter:   2  11:37:44  -4.40  -3.58  -629.796625    3      1      
iter:   3  11:40:09  -4.69  -2.97  -629.789048    3      1      
iter:   4  11:42:33  -5.16  -3.60  -629.786701    3      1      
iter:   5  11:44:57  -5.54  -4.37  -629.786152    3      1      
iter:   6  11:47:21  -5.45  -4.17  -629.786284    3      1      
iter:   7  11:49:48  -5.92  -4.38  -629.786185    2      1      
iter:   8  11:52:13  -6.08  -4.29  -629.786513    2      1      
