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

User:   hao@node056.cluster
Date:   Wed Jan 12 12:18:26 2022
Arch:   x86_64
Pid:    64669
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: 155.14 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                
          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    2.015448   24.602480    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.921886   25.231909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:21:49  +0.95   +inf  -760.416177    2      1      
iter:   2  12:24:12  +0.14  -0.94  -719.117003    36     1      
iter:   3  12:26:34  +0.41  -0.99  -633.267500    36     1      
iter:   4  12:28:56  +0.31  -1.29  -648.743072    35     1      
iter:   5  12:31:17  -0.33  -1.30  -638.055074    35     1      
iter:   6  12:33:20  -0.98  -1.35  -630.867075    38     1      
iter:   7  12:35:23  -1.18  -1.43  -632.784431    37     1      
iter:   8  12:37:25  -1.30  -1.43  -631.690427    4      1      
iter:   9  12:39:28  -1.44  -1.51  -630.857905    36     1      
iter:  10  12:41:30  -1.21  -1.57  -630.128574    3      1      
iter:  11  12:43:33  -1.48  -1.82  -629.761677    4      1      
iter:  12  12:45:36  -1.69  -2.03  -634.002017    3      1      
iter:  13  12:47:39  -1.83  -1.73  -629.675728    4      1      
iter:  14  12:49:42  -2.14  -2.16  -629.419228    3      1      
iter:  15  12:51:45  -2.39  -2.36  -629.414205    3      1      
iter:  16  12:53:48  -2.65  -2.41  -629.371841    3      1      
iter:  17  12:55:51  -2.84  -2.50  -629.386409    3      1      
iter:  18  12:57:54  -3.25  -2.48  -629.466324    3      1      
iter:  19  12:59:57  -3.51  -2.42  -629.387237    4      1      
iter:  20  13:01:59  -3.33  -2.58  -629.376666    2      1      
iter:  21  13:04:02  -3.37  -2.90  -629.372272    3      1      
iter:  22  13:06:04  -3.97  -3.13  -629.373847    3      1      
iter:  23  13:08:07  -4.15  -3.18  -629.371637    3      1      
iter:  24  13:10:10  -4.80  -3.19  -629.373135    3      1      
iter:  25  13:12:13  -4.75  -3.25  -629.373980    3      1      
iter:  26  13:14:16  -4.72  -3.29  -629.371989    3      1      
iter:  27  13:16:20  -5.10  -3.37  -629.372603    3      1      
iter:  28  13:18:22  -5.17  -3.42  -629.372835    2      1      
iter:  29  13:20:26  -5.06  -3.60  -629.371787    3      1      
iter:  30  13:22:29  -5.60  -3.70  -629.373259    2      1      
iter:  31  13:24:32  -5.78  -3.77  -629.373215    3      1      
iter:  32  13:26:34  -5.91  -3.99  -629.372410    3      1      
iter:  33  13:28:37  -5.98  -3.90  -629.372841    3      1      
iter:  34  13:30:39  -6.38  -4.21  -629.372937    2      1      
iter:  35  13:32:42  -6.37  -4.26  -629.372762    2      1      
iter:  36  13:34:44  -6.63  -4.37  -629.372969    2      1      
iter:  37  13:36:45  -7.17  -4.34  -629.372972    2      1      
iter:  38  13:38:47  -6.91  -4.48  -629.372664    2      1      
iter:  39  13:40:47  -7.08  -4.38  -629.372849    2      1      
iter:  40  13:42:48  -7.60  -4.87  -629.372881    2      1      

Converged after 40 iterations.

Dipole moment: (-59.243680, -43.638886, -0.004123) |e|*Ang

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

Kinetic:       +216.016256
Potential:     -421.880963
External:        +0.000000
XC:            -435.295750
Entropy (-ST):   -1.308147
Local:          +12.441649
--------------------------
Free energy:   -630.026954
Extrapolated:  -629.372881

Fermi level: -4.86400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.78415    0.06897
  0   316     -4.73591    0.04831
  0   317     -4.65765    0.02504
  0   318     -4.61667    0.01728

  1   315     -4.96681    0.32736
  1   316     -4.95650    0.31825
  1   317     -4.90920    0.27161
  1   318     -4.87643    0.23602



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.77553
  1 Mo    0.00000   -0.01023   -3.09179
  2 Mo    0.00000    0.00005    2.36986
  3 O     2.47718    0.00087   -0.42850
  4 O    -2.47718    0.00087   -0.42850
  5 O    -0.00000    0.00294    2.37040
  6 O     0.00000   -0.00078   -3.05649
  7 Mo    0.00000   -0.19197    0.14608
  8 Mo   -0.00000    0.00131   -0.72766
  9 O     2.62171    0.02544   -0.21583
 10 O    -2.62171    0.02544   -0.21583
 11 O    -0.00000    0.00634    2.34108
 12 O    -0.00000    0.01444    0.03011
 13 Mo   -0.00000    0.00998    0.00046
 14 Mo   -0.00000    0.02562   -0.00532
 15 O     0.00865    0.00134    0.01838
 16 O    -0.00865    0.00134    0.01838
 17 O     0.00000   -0.00211   -0.05469
 18 O    -0.00000    0.00746    0.02460
 19 Mo   -0.00000    0.01713    0.06148
 20 Mo    0.00000   -0.02377   -0.35049
 21 O    -0.11288    0.05080    0.13161
 22 O     0.11288    0.05080    0.13161
 23 O     0.00000   -0.03925   -0.02197
 24 O     0.00000   -0.00302    0.77141
 25 Mo   -0.00000    0.00553   -3.09195
 26 Mo    0.00000   -0.00341    2.36245
 27 O     2.47586   -0.00079   -0.42891
 28 O    -2.47586   -0.00079   -0.42891
 29 O    -0.00000    0.00895    2.36846
 30 O     0.00000   -0.00762   -3.02250
 31 Mo   -0.00000    0.20768    0.14468
 32 Mo    0.00000   -0.01162   -0.58851
 33 O     2.62105   -0.01948   -0.21610
 34 O    -2.62105   -0.01948   -0.21610
 35 O    -0.00000    0.06557    2.30617
 36 O    -0.00000    0.00543    0.03689
 37 Mo    0.00000   -0.02171    0.02592
 38 Mo    0.00000   -0.00847    0.00065
 39 O    -0.00032   -0.00142    0.00930
 40 O     0.00032   -0.00142    0.00930
 41 O    -0.00000    0.12817   -0.05077
 42 O     0.00000   -0.00064    0.00325
 43 Mo    0.00000   -0.01549   -0.03298
 44 Mo    0.00000   -0.05904   -0.03244
 45 O     0.10398    0.06939   -0.34606
 46 O    -0.10398    0.06939   -0.34606
 47 O     0.00000   -0.00661   -0.00395
 48 O    -0.00000    0.00376    0.77132
 49 Mo    0.00000   -0.00207   -3.08386
 50 Mo   -0.00000    0.00305    2.36331
 51 O     2.46520    0.00033   -0.43044
 52 O    -2.46520    0.00033   -0.43044
 53 O     0.00000   -0.00159    2.36654
 54 O    -0.00000    0.00534   -3.02510
 55 Mo   -0.00000    0.00307    0.38332
 56 Mo   -0.00000    0.00417   -0.58225
 57 O     2.61053    0.00257   -0.24485
 58 O    -2.61053    0.00257   -0.24485
 59 O     0.00000   -0.06137    2.31880
 60 O     0.00000   -0.01575    0.00312
 61 Mo    0.00000   -0.03529    0.00555
 62 Mo    0.00000   -0.03381   -0.00277
 63 O     0.00292   -0.01341    0.00065
 64 O    -0.00292   -0.01341    0.00065
 65 O     0.00000   -0.00126   -0.01071
 66 O    -0.00000    0.00817    0.01335
 67 Mo   -0.00000    0.00856    0.05127
 68 Mo    0.00000   -0.08742    0.11225
 69 O     0.01228    0.04619   -0.02597
 70 O    -0.01228    0.04619   -0.02597
 71 O     0.00000   -0.05274   -0.04761
 72 N     0.00000   -1.53339   -0.80544
 73 N    -0.00000    1.34475    1.67163

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    1.993893   24.588271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.945898   25.243214    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:16  -1.44   +inf  -637.839324    35     1      
iter:   2  14:38:37  -0.92  -1.67  -753.118673    37     1      
iter:   3  14:40:56  -1.37  -1.02  -631.288651    38     1      
iter:   4  14:43:17  -1.64  -1.95  -630.982394    36     1      
iter:   5  14:45:37  -2.08  -1.94  -630.300639    4      1      
iter:   6  14:47:57  -2.72  -2.10  -629.370579    3      1      
iter:   7  14:50:16  -3.07  -2.81  -629.367632    3      1      
iter:   8  14:52:36  -3.20  -2.81  -629.337425    3      1      
iter:   9  14:54:55  -3.18  -2.81  -629.321612    3      1      
iter:  10  14:57:16  -3.39  -3.04  -629.316659    3      1      
iter:  11  14:59:36  -3.55  -3.03  -629.320702    3      1      
iter:  12  15:01:58  -3.86  -2.97  -629.313584    3      1      
iter:  13  15:04:19  -4.11  -3.18  -629.311913    3      1      
iter:  14  15:06:40  -4.04  -3.30  -629.314091    3      1      
iter:  15  15:09:02  -4.63  -3.44  -629.309212    3      1      
iter:  16  15:11:23  -4.65  -3.51  -629.311225    3      1      
iter:  17  15:13:43  -4.86  -3.72  -629.311125    2      1      
iter:  18  15:16:04  -5.16  -3.74  -629.309871    3      1      
iter:  19  15:18:24  -5.53  -3.94  -629.310055    2      1      
iter:  20  15:20:38  -5.77  -4.10  -629.309919    2      1      
iter:  21  15:22:51  -5.98  -4.12  -629.310486    2      1      
iter:  22  15:25:04  -6.16  -4.16  -629.310108    2      1      
iter:  23  15:27:18  -6.63  -4.32  -629.310109    2      1      
iter:  24  15:29:31  -6.59  -4.44  -629.310238    2      1      
iter:  25  15:31:45  -6.61  -4.43  -629.310063    2      1      
iter:  26  15:33:58  -6.83  -4.64  -629.310072    2      1      
iter:  27  15:36:12  -7.07  -4.70  -629.309939    2      1      
iter:  28  15:38:25  -7.44  -4.53  -629.310077    2      1      

Converged after 28 iterations.

Dipole moment: (-59.244216, -43.589800, -0.095377) |e|*Ang

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

Kinetic:       +208.132906
Potential:     -415.530919
External:        +0.000000
XC:            -433.704886
Entropy (-ST):   -1.313301
Local:          +12.449473
--------------------------
Free energy:   -629.966727
Extrapolated:  -629.310077

Fermi level: -4.95172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.87148    0.06878
  0   316     -4.82405    0.04847
  0   317     -4.74467    0.02489
  0   318     -4.70476    0.01734

  1   315     -5.05476    0.32756
  1   316     -5.04387    0.31793
  1   317     -4.99516    0.26974
  1   318     -4.96539    0.23738



Forces in eV/Ang:
  0 O    -0.00000    0.00056    0.77706
  1 Mo    0.00000   -0.01126   -3.09520
  2 Mo    0.00000    0.00006    2.36728
  3 O     2.47654    0.00083   -0.42800
  4 O    -2.47654    0.00083   -0.42800
  5 O    -0.00000    0.00290    2.36725
  6 O     0.00000   -0.00059   -3.06086
  7 Mo    0.00000   -0.19218    0.14810
  8 Mo   -0.00000    0.00121   -0.71879
  9 O     2.62267    0.02469   -0.21492
 10 O    -2.62267    0.02469   -0.21492
 11 O    -0.00000    0.00616    2.34034
 12 O    -0.00000    0.01315    0.02457
 13 Mo   -0.00000    0.01693    0.02098
 14 Mo   -0.00000    0.02524   -0.00075
 15 O     0.01064   -0.00001    0.01782
 16 O    -0.01064   -0.00001    0.01782
 17 O    -0.00000    0.03585   -0.13418
 18 O    -0.00000    0.00759    0.02484
 19 Mo   -0.00000    0.02675    0.10256
 20 Mo    0.00000   -0.02907   -0.02586
 21 O    -0.11703    0.02996    0.10342
 22 O     0.11703    0.02996    0.10342
 23 O     0.00000   -0.05033   -0.07294
 24 O     0.00000   -0.00330    0.77251
 25 Mo   -0.00000    0.00682   -3.09517
 26 Mo    0.00000   -0.00327    2.35936
 27 O     2.47519   -0.00081   -0.42847
 28 O    -2.47519   -0.00081   -0.42847
 29 O    -0.00000    0.00862    2.36626
 30 O     0.00000   -0.00816   -3.02639
 31 Mo   -0.00000    0.20785    0.14649
 32 Mo    0.00000   -0.01174   -0.58159
 33 O     2.62138   -0.01877   -0.21547
 34 O    -2.62138   -0.01877   -0.21547
 35 O    -0.00000    0.06538    2.30805
 36 O    -0.00000    0.01027    0.02899
 37 Mo    0.00000   -0.02850    0.03568
 38 Mo    0.00000   -0.00746    0.00666
 39 O     0.00304    0.00002    0.00917
 40 O    -0.00304    0.00002    0.00917
 41 O    -0.00000    0.13750   -0.04693
 42 O    -0.00000    0.00364   -0.00752
 43 Mo    0.00000   -0.00997   -0.00092
 44 Mo    0.00000   -0.11265    0.08945
 45 O     0.12370    0.09979   -0.41036
 46 O    -0.12370    0.09979   -0.41036
 47 O    -0.00000    0.01535   -0.04009
 48 O    -0.00000    0.00403    0.77227
 49 Mo    0.00000   -0.00211   -3.08682
 50 Mo   -0.00000    0.00295    2.36000
 51 O     2.46459    0.00038   -0.42995
 52 O    -2.46459    0.00038   -0.42995
 53 O     0.00000   -0.00137    2.36522
 54 O    -0.00000    0.00556   -3.02881
 55 Mo   -0.00000    0.00328    0.38485
 56 Mo   -0.00000    0.00422   -0.57728
 57 O     2.61204    0.00281   -0.24385
 58 O    -2.61204    0.00281   -0.24385
 59 O     0.00000   -0.06131    2.32177
 60 O     0.00000   -0.01502   -0.00169
 61 Mo    0.00000   -0.03630    0.00345
 62 Mo    0.00000   -0.03452   -0.00238
 63 O     0.00430   -0.01294    0.00206
 64 O    -0.00430   -0.01294    0.00206
 65 O     0.00000   -0.01245   -0.00334
 66 O    -0.00000    0.00687    0.00865
 67 Mo    0.00000   -0.00931    0.11049
 68 Mo    0.00000   -0.10341    0.12635
 69 O     0.00498    0.05215   -0.04220
 70 O    -0.00498    0.05215   -0.04220
 71 O     0.00000   -0.06225   -0.07219
 72 N    -0.00000    3.06766    2.39276
 73 N     0.00000   -3.28425   -1.52777

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    2.007942   24.599428    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.930779   25.236545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:03  -2.27   +inf  -630.951365    36     1      
iter:   2  15:46:24  -1.59  -2.06  -656.193542    3      1      
iter:   3  15:48:45  -2.09  -1.43  -629.583020    4      1      
iter:   4  15:51:04  -2.65  -2.67  -629.556662    4      1      
iter:   5  15:53:25  -3.16  -2.54  -629.494380    3      1      
iter:   6  15:55:44  -3.14  -2.86  -629.447129    4      1      
iter:   7  15:58:02  -3.06  -2.80  -629.394316    3      1      
iter:   8  16:00:22  -3.32  -3.10  -629.393350    3      1      
iter:   9  16:02:42  -3.84  -3.26  -629.388419    3      1      
iter:  10  16:05:03  -4.11  -3.50  -629.390227    3      1      
iter:  11  16:07:23  -4.18  -3.37  -629.386675    3      1      
iter:  12  16:09:44  -4.36  -3.58  -629.385061    3      1      
iter:  13  16:12:05  -4.56  -3.52  -629.385841    3      1      
iter:  14  16:14:25  -4.84  -3.85  -629.385723    3      1      
iter:  15  16:16:46  -5.08  -4.00  -629.386031    2      1      
iter:  16  16:19:06  -5.33  -4.11  -629.385919    2      1      
iter:  17  16:21:20  -5.60  -4.29  -629.385627    2      1      
iter:  18  16:23:33  -5.89  -4.47  -629.386177    2      1      
iter:  19  16:25:46  -6.04  -4.14  -629.385465    2      1      
iter:  20  16:27:59  -6.28  -4.38  -629.385587    2      1      
iter:  21  16:30:13  -6.46  -4.54  -629.385582    2      1      
iter:  22  16:32:27  -6.66  -4.74  -629.385682    2      1      
iter:  23  16:34:41  -6.89  -4.70  -629.385602    2      1      
iter:  24  16:36:54  -7.04  -4.95  -629.385675    2      1      
iter:  25  16:39:09  -7.41  -4.90  -629.385596    2      1      

Converged after 25 iterations.

Dipole moment: (-59.243793, -43.622758, -0.033571) |e|*Ang

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

Kinetic:       +213.136477
Potential:     -419.586254
External:        +0.000000
XC:            -434.732646
Entropy (-ST):   -1.309866
Local:          +12.451760
--------------------------
Free energy:   -630.040528
Extrapolated:  -629.385596

Fermi level: -4.89201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81192    0.06885
  0   316     -4.76423    0.04843
  0   317     -4.68546    0.02500
  0   318     -4.64465    0.01727

  1   315     -4.99489    0.32742
  1   316     -4.98430    0.31806
  1   317     -4.93663    0.27100
  1   318     -4.90497    0.23660



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.77414
  1 Mo    0.00000   -0.01058   -3.09272
  2 Mo    0.00000    0.00005    2.37118
  3 O     2.47740    0.00086   -0.42780
  4 O    -2.47740    0.00086   -0.42780
  5 O    -0.00000    0.00293    2.36982
  6 O     0.00000   -0.00073   -3.05784
  7 Mo    0.00000   -0.19201    0.14713
  8 Mo   -0.00000    0.00124   -0.72392
  9 O     2.62261    0.02519   -0.21502
 10 O    -2.62261    0.02519   -0.21502
 11 O    -0.00000    0.00628    2.34075
 12 O    -0.00000    0.01396    0.02772
 13 Mo   -0.00000    0.01209    0.00808
 14 Mo   -0.00000    0.02559   -0.00364
 15 O     0.00959    0.00105    0.01871
 16 O    -0.00959    0.00105    0.01871
 17 O    -0.00000    0.01148   -0.07299
 18 O    -0.00000    0.00786    0.02657
 19 Mo   -0.00000    0.02253    0.07198
 20 Mo    0.00000   -0.02487   -0.25135
 21 O    -0.11447    0.04527    0.11812
 22 O     0.11447    0.04527    0.11812
 23 O     0.00000   -0.04222   -0.03411
 24 O     0.00000   -0.00311    0.76986
 25 Mo   -0.00000    0.00594   -3.09276
 26 Mo    0.00000   -0.00336    2.36360
 27 O     2.47607   -0.00080   -0.42823
 28 O    -2.47607   -0.00080   -0.42823
 29 O    -0.00000    0.00881    2.36818
 30 O     0.00000   -0.00780   -3.02367
 31 Mo   -0.00000    0.20773    0.14567
 32 Mo    0.00000   -0.01164   -0.58543
 33 O     2.62172   -0.01925   -0.21541
 34 O    -2.62172   -0.01925   -0.21541
 35 O    -0.00000    0.06553    2.30680
 36 O    -0.00000    0.00695    0.03358
 37 Mo    0.00000   -0.02317    0.02928
 38 Mo    0.00000   -0.00774    0.00414
 39 O     0.00105   -0.00115    0.01001
 40 O    -0.00105   -0.00115    0.01001
 41 O    -0.00000    0.13081   -0.04593
 42 O     0.00000    0.00117   -0.00047
 43 Mo    0.00000   -0.01543   -0.02442
 44 Mo    0.00000   -0.07641   -0.00019
 45 O     0.10859    0.07840   -0.36607
 46 O    -0.10859    0.07840   -0.36607
 47 O     0.00000   -0.00062   -0.01269
 48 O    -0.00000    0.00384    0.76971
 49 Mo    0.00000   -0.00207   -3.08463
 50 Mo   -0.00000    0.00302    2.36439
 51 O     2.46542    0.00035   -0.42974
 52 O    -2.46542    0.00035   -0.42974
 53 O     0.00000   -0.00151    2.36660
 54 O    -0.00000    0.00540   -3.02621
 55 Mo   -0.00000    0.00312    0.38414
 56 Mo   -0.00000    0.00419   -0.57988
 57 O     2.61165    0.00265   -0.24406
 58 O    -2.61165    0.00265   -0.24406
 59 O     0.00000   -0.06137    2.31983
 60 O     0.00000   -0.01530    0.00098
 61 Mo    0.00000   -0.03574    0.00570
 62 Mo    0.00000   -0.03453   -0.00132
 63 O     0.00339   -0.01323    0.00176
 64 O    -0.00339   -0.01323    0.00176
 65 O     0.00000   -0.00499   -0.00537
 66 O    -0.00000    0.00698    0.01196
 67 Mo   -0.00000    0.00251    0.06751
 68 Mo    0.00000   -0.09339    0.10836
 69 O     0.01068    0.04760   -0.03464
 70 O    -0.01068    0.04760   -0.03464
 71 O     0.00000   -0.05515   -0.05386
 72 N    -0.00000    0.28058    0.41385
 73 N     0.00000   -0.46226    0.37284

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    2.009708   24.601942    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.929832   25.235293    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:43  -3.98   +inf  -629.405733    3      1      
iter:   2  16:47:06  -3.53  -3.00  -629.685664    4      1      
iter:   3  16:49:27  -3.82  -2.38  -629.395792    3      1      
iter:   4  16:51:47  -4.30  -2.99  -629.389086    3      1      
iter:   5  16:54:07  -4.92  -3.62  -629.388050    3      1      
iter:   6  16:56:28  -4.70  -3.94  -629.386649    3      1      
iter:   7  16:58:47  -5.17  -3.98  -629.387212    2      1      
iter:   8  17:01:07  -5.41  -3.89  -629.386520    2      1      
iter:   9  17:03:27  -5.61  -4.24  -629.386279    2      1      
iter:  10  17:05:46  -6.20  -4.53  -629.386615    2      1      
iter:  11  17:08:06  -6.13  -4.16  -629.385976    2      1      
iter:  12  17:10:26  -6.17  -4.35  -629.386261    2      1      
iter:  13  17:12:47  -6.47  -4.74  -629.386117    2      1      
iter:  14  17:15:08  -6.81  -4.71  -629.386160    2      1      
iter:  15  17:17:29  -7.12  -5.02  -629.386177    2      1      
iter:  16  17:19:50  -7.33  -5.17  -629.386153    2      1      
iter:  17  17:22:11  -7.70  -5.10  -629.386231    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243730, -43.627118, -0.025056) |e|*Ang

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

Kinetic:       +213.791581
Potential:     -420.111823
External:        +0.000000
XC:            -434.864361
Entropy (-ST):   -1.309320
Local:          +12.453033
--------------------------
Free energy:   -630.040891
Extrapolated:  -629.386231

Fermi level: -4.88422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80432    0.06894
  0   316     -4.75612    0.04831
  0   317     -4.67766    0.02500
  0   318     -4.63684    0.01727

  1   315     -4.98695    0.32728
  1   316     -4.97670    0.31823
  1   317     -4.92906    0.27122
  1   318     -4.89684    0.23622



Forces in eV/Ang:
  0 O    -0.00000    0.00057    0.77418
  1 Mo    0.00000   -0.01052   -3.09309
  2 Mo    0.00000    0.00005    2.36963
  3 O     2.47673    0.00087   -0.42833
  4 O    -2.47673    0.00087   -0.42833
  5 O    -0.00000    0.00293    2.36971
  6 O     0.00000   -0.00074   -3.05841
  7 Mo    0.00000   -0.19206    0.14648
  8 Mo   -0.00000    0.00125   -0.72502
  9 O     2.62270    0.02523   -0.21520
 10 O    -2.62270    0.02523   -0.21520
 11 O    -0.00000    0.00629    2.34101
 12 O    -0.00000    0.01409    0.02829
 13 Mo   -0.00000    0.01213    0.00589
 14 Mo   -0.00000    0.02550   -0.00462
 15 O     0.00979    0.00135    0.01839
 16 O    -0.00979    0.00135    0.01839
 17 O    -0.00000    0.00876   -0.06771
 18 O    -0.00000    0.00751    0.02555
 19 Mo   -0.00000    0.02130    0.07117
 20 Mo    0.00000   -0.02861   -0.27027
 21 O    -0.11465    0.04727    0.12436
 22 O     0.11465    0.04727    0.12436
 23 O     0.00000   -0.04171   -0.03054
 24 O     0.00000   -0.00308    0.76995
 25 Mo   -0.00000    0.00586   -3.09318
 26 Mo    0.00000   -0.00337    2.36208
 27 O     2.47540   -0.00080   -0.42875
 28 O    -2.47540   -0.00080   -0.42875
 29 O    -0.00000    0.00882    2.36794
 30 O     0.00000   -0.00769   -3.02429
 31 Mo   -0.00000    0.20778    0.14502
 32 Mo    0.00000   -0.01164   -0.58621
 33 O     2.62183   -0.01932   -0.21558
 34 O    -2.62183   -0.01932   -0.21558
 35 O    -0.00000    0.06558    2.30688
 36 O    -0.00000    0.00663    0.03408
 37 Mo    0.00000   -0.02268    0.02669
 38 Mo    0.00000   -0.00761    0.00219
 39 O     0.00112   -0.00142    0.00956
 40 O    -0.00112   -0.00142    0.00956
 41 O    -0.00000    0.13026   -0.04889
 42 O     0.00000    0.00098    0.00077
 43 Mo    0.00000   -0.01554   -0.02559
 44 Mo    0.00000   -0.06995   -0.00630
 45 O     0.10498    0.07460   -0.35848
 46 O    -0.10498    0.07460   -0.35848
 47 O     0.00000   -0.00238   -0.00983
 48 O    -0.00000    0.00383    0.76980
 49 Mo    0.00000   -0.00204   -3.08506
 50 Mo   -0.00000    0.00302    2.36290
 51 O     2.46474    0.00035   -0.43026
 52 O    -2.46474    0.00035   -0.43026
 53 O     0.00000   -0.00150    2.36633
 54 O    -0.00000    0.00531   -3.02685
 55 Mo   -0.00000    0.00311    0.38359
 56 Mo   -0.00000    0.00420   -0.58061
 57 O     2.61168    0.00266   -0.24423
 58 O    -2.61168    0.00266   -0.24423
 59 O     0.00000   -0.06141    2.31981
 60 O     0.00000   -0.01533    0.00123
 61 Mo    0.00000   -0.03613    0.00550
 62 Mo    0.00000   -0.03458   -0.00255
 63 O     0.00362   -0.01329    0.00134
 64 O    -0.00362   -0.01329    0.00134
 65 O     0.00000   -0.00481   -0.00836
 66 O    -0.00000    0.00722    0.01238
 67 Mo   -0.00000    0.00401    0.06424
 68 Mo    0.00000   -0.09221    0.11271
 69 O     0.01080    0.04733   -0.03115
 70 O    -0.01080    0.04733   -0.03115
 71 O     0.00000   -0.05424   -0.05080
 72 N     0.00000   -0.13469    0.10851
 73 N     0.00000   -0.02875    0.66305

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    2.010943   24.605631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.930952   25.234102    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:33  -4.00   +inf  -629.415488    3      1      
iter:   2  17:30:56  -3.09  -2.81  -630.393403    3      1      
iter:   3  17:33:20  -3.47  -2.11  -629.386268    3      1      
iter:   4  17:35:45  -4.26  -3.63  -629.386141    3      1      
iter:   5  17:38:09  -4.56  -3.89  -629.385435    3      1      
iter:   6  17:40:34  -4.86  -4.06  -629.386153    2      1      
iter:   7  17:42:57  -5.22  -3.90  -629.385728    3      1      
iter:   8  17:45:21  -5.38  -4.06  -629.384864    3      1      
iter:   9  17:47:46  -5.92  -3.98  -629.385715    3      1      
iter:  10  17:50:04  -6.06  -4.18  -629.385397    2      1      
iter:  11  17:52:22  -6.18  -4.56  -629.385132    2      1      
iter:  12  17:54:39  -6.37  -4.57  -629.385276    2      1      
iter:  13  17:56:59  -6.60  -4.65  -629.385261    2      1      
iter:  14  17:59:16  -6.79  -4.74  -629.385111    2      1      
iter:  15  18:01:33  -7.19  -4.68  -629.385274    2      1      
iter:  16  18:03:51  -7.40  -5.04  -629.385245    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243723, -43.630596, -0.018930) |e|*Ang

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

Kinetic:       +214.202535
Potential:     -420.442087
External:        +0.000000
XC:            -434.944657
Entropy (-ST):   -1.309139
Local:          +12.453534
--------------------------
Free energy:   -630.039815
Extrapolated:  -629.385245

Fermi level: -4.87824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79829    0.06892
  0   316     -4.75029    0.04836
  0   317     -4.67179    0.02502
  0   318     -4.63087    0.01727

  1   315     -4.98104    0.32734
  1   316     -4.97058    0.31810
  1   317     -4.92314    0.27129
  1   318     -4.89090    0.23626



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.77369
  1 Mo    0.00000   -0.01050   -3.09282
  2 Mo    0.00000    0.00004    2.37000
  3 O     2.47707    0.00087   -0.42840
  4 O    -2.47707    0.00087   -0.42840
  5 O    -0.00000    0.00294    2.37004
  6 O     0.00000   -0.00076   -3.05784
  7 Mo    0.00000   -0.19211    0.14644
  8 Mo   -0.00000    0.00123   -0.72558
  9 O     2.62283    0.02525   -0.21534
 10 O    -2.62283    0.02525   -0.21534
 11 O    -0.00000    0.00630    2.34129
 12 O    -0.00000    0.01401    0.02890
 13 Mo   -0.00000    0.01160    0.00469
 14 Mo   -0.00000    0.02542   -0.00503
 15 O     0.00978    0.00159    0.01833
 16 O    -0.00978    0.00159    0.01833
 17 O    -0.00000    0.00801   -0.05819
 18 O    -0.00000    0.00746    0.02511
 19 Mo   -0.00000    0.02068    0.06876
 20 Mo    0.00000   -0.03205   -0.28720
 21 O    -0.11603    0.04969    0.12764
 22 O     0.11603    0.04969    0.12764
 23 O     0.00000   -0.04098   -0.02715
 24 O     0.00000   -0.00307    0.76947
 25 Mo   -0.00000    0.00579   -3.09290
 26 Mo    0.00000   -0.00336    2.36251
 27 O     2.47573   -0.00080   -0.42883
 28 O    -2.47573   -0.00080   -0.42883
 29 O    -0.00000    0.00879    2.36815
 30 O     0.00000   -0.00767   -3.02363
 31 Mo   -0.00000    0.20785    0.14498
 32 Mo    0.00000   -0.01162   -0.58668
 33 O     2.62193   -0.01935   -0.21573
 34 O    -2.62193   -0.01935   -0.21573
 35 O    -0.00000    0.06557    2.30696
 36 O    -0.00000    0.00634    0.03469
 37 Mo    0.00000   -0.02125    0.02445
 38 Mo    0.00000   -0.00766    0.00195
 39 O     0.00106   -0.00167    0.00951
 40 O    -0.00106   -0.00167    0.00951
 41 O    -0.00000    0.12909   -0.04932
 42 O     0.00000    0.00095    0.00178
 43 Mo    0.00000   -0.01555   -0.02726
 44 Mo    0.00000   -0.06593   -0.01109
 45 O     0.10014    0.07070   -0.35120
 46 O    -0.10014    0.07070   -0.35120
 47 O     0.00000   -0.00313   -0.00729
 48 O    -0.00000    0.00381    0.76929
 49 Mo    0.00000   -0.00200   -3.08480
 50 Mo   -0.00000    0.00302    2.36334
 51 O     2.46507    0.00034   -0.43033
 52 O    -2.46507    0.00034   -0.43033
 53 O     0.00000   -0.00151    2.36656
 54 O    -0.00000    0.00530   -3.02623
 55 Mo   -0.00000    0.00310    0.38352
 56 Mo   -0.00000    0.00422   -0.58119
 57 O     2.61175    0.00266   -0.24437
 58 O    -2.61175    0.00266   -0.24437
 59 O     0.00000   -0.06138    2.31977
 60 O     0.00000   -0.01509    0.00190
 61 Mo    0.00000   -0.03654    0.00590
 62 Mo    0.00000   -0.03444   -0.00239
 63 O     0.00382   -0.01332    0.00116
 64 O    -0.00382   -0.01332    0.00116
 65 O     0.00000   -0.00450   -0.00947
 66 O    -0.00000    0.00708    0.01289
 67 Mo   -0.00000    0.00515    0.06053
 68 Mo    0.00000   -0.09146    0.11181
 69 O     0.01105    0.04694   -0.02976
 70 O    -0.01105    0.04694   -0.02976
 71 O     0.00000   -0.05427   -0.04894
 72 N     0.00000   -0.40185   -0.09110
 73 N    -0.00000    0.25513    0.85123

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    2.010303   24.607411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.933832   25.234201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:25:13  -4.24   +inf  -629.396751    3      1      
iter:   2  18:27:35  -3.84  -3.18  -629.517394    3      1      
iter:   3  18:29:55  -4.12  -2.51  -629.392691    3      1      
iter:   4  18:32:15  -4.54  -3.28  -629.386904    3      1      
iter:   5  18:34:35  -5.15  -3.81  -629.385331    3      1      
iter:   6  18:36:55  -5.21  -4.07  -629.385591    3      1      
iter:   7  18:39:13  -5.65  -4.40  -629.385519    2      1      
iter:   8  18:41:33  -5.98  -4.27  -629.385697    2      1      
iter:   9  18:43:53  -6.22  -4.60  -629.385796    2      1      
iter:  10  18:46:12  -6.44  -4.78  -629.385799    2      1      
iter:  11  18:48:32  -6.80  -4.73  -629.385853    2      1      
iter:  12  18:50:53  -6.81  -4.79  -629.385605    2      1      
iter:  13  18:53:14  -7.05  -4.55  -629.385834    2      1      
iter:  14  18:55:35  -7.60  -5.02  -629.385760    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243708, -43.629433, -0.021465) |e|*Ang

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

Kinetic:       +213.853119
Potential:     -420.164102
External:        +0.000000
XC:            -434.872666
Entropy (-ST):   -1.309392
Local:          +12.452584
--------------------------
Free energy:   -630.040456
Extrapolated:  -629.385760

Fermi level: -4.88048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80048    0.06889
  0   316     -4.75266    0.04841
  0   317     -4.67405    0.02503
  0   318     -4.63320    0.01729

  1   315     -4.98339    0.32744
  1   316     -4.97266    0.31796
  1   317     -4.92531    0.27121
  1   318     -4.89322    0.23636



Forces in eV/Ang:
  0 O    -0.00000    0.00058    0.77402
  1 Mo    0.00000   -0.01056   -3.09254
  2 Mo    0.00000    0.00004    2.37066
  3 O     2.47733    0.00086   -0.42807
  4 O    -2.47733    0.00086   -0.42807
  5 O    -0.00000    0.00296    2.37036
  6 O     0.00000   -0.00076   -3.05792
  7 Mo    0.00000   -0.19206    0.14717
  8 Mo   -0.00000    0.00122   -0.72484
  9 O     2.62293    0.02523   -0.21509
 10 O    -2.62293    0.02523   -0.21509
 11 O    -0.00000    0.00631    2.34119
 12 O    -0.00000    0.01370    0.02894
 13 Mo   -0.00000    0.01154    0.00644
 14 Mo   -0.00000    0.02548   -0.00412
 15 O     0.00967    0.00151    0.01911
 16 O    -0.00967    0.00151    0.01911
 17 O    -0.00000    0.01040   -0.05446
 18 O    -0.00000    0.00767    0.02599
 19 Mo   -0.00000    0.02139    0.06859
 20 Mo    0.00000   -0.03313   -0.28104
 21 O    -0.11714    0.04989    0.12421
 22 O     0.11714    0.04989    0.12421
 23 O     0.00000   -0.04133   -0.03007
 24 O     0.00000   -0.00307    0.76978
 25 Mo   -0.00000    0.00585   -3.09262
 26 Mo    0.00000   -0.00335    2.36313
 27 O     2.47599   -0.00079   -0.42850
 28 O    -2.47599   -0.00079   -0.42850
 29 O    -0.00000    0.00879    2.36845
 30 O     0.00000   -0.00771   -3.02376
 31 Mo   -0.00000    0.20780    0.14573
 32 Mo    0.00000   -0.01162   -0.58580
 33 O     2.62198   -0.01935   -0.21549
 34 O    -2.62198   -0.01935   -0.21549
 35 O    -0.00000    0.06557    2.30705
 36 O    -0.00000    0.00644    0.03469
 37 Mo    0.00000   -0.02031    0.02447
 38 Mo    0.00000   -0.00758    0.00278
 39 O     0.00112   -0.00156    0.01040
 40 O    -0.00112   -0.00156    0.01040
 41 O    -0.00000    0.12824   -0.04798
 42 O     0.00000    0.00064    0.00135
 43 Mo    0.00000   -0.01576   -0.02694
 44 Mo    0.00000   -0.06930   -0.00538
 45 O     0.09918    0.07029   -0.35348
 46 O    -0.09918    0.07029   -0.35348
 47 O     0.00000   -0.00270   -0.00931
 48 O    -0.00000    0.00380    0.76958
 49 Mo    0.00000   -0.00197   -3.08452
 50 Mo   -0.00000    0.00301    2.36395
 51 O     2.46534    0.00034   -0.43002
 52 O    -2.46534    0.00034   -0.43002
 53 O     0.00000   -0.00154    2.36701
 54 O    -0.00000    0.00534   -3.02636
 55 Mo   -0.00000    0.00311    0.38433
 56 Mo   -0.00000    0.00428   -0.58055
 57 O     2.61185    0.00268   -0.24411
 58 O    -2.61185    0.00268   -0.24411
 59 O     0.00000   -0.06139    2.31992
 60 O     0.00000   -0.01477    0.00222
 61 Mo    0.00000   -0.03706    0.00666
 62 Mo    0.00000   -0.03458   -0.00186
 63 O     0.00342   -0.01335    0.00172
 64 O    -0.00342   -0.01335    0.00172
 65 O     0.00000   -0.00428   -0.00840
 66 O    -0.00000    0.00736    0.01292
 67 Mo   -0.00000    0.00492    0.06091
 68 Mo    0.00000   -0.09135    0.10760
 69 O     0.01105    0.04714   -0.03267
 70 O    -0.01105    0.04714   -0.03267
 71 O     0.00000   -0.05420   -0.05108
 72 N     0.00000   -0.19899    0.04275
 73 N    -0.00000    0.03693    0.69567

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    2.009658   24.610034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.937339   25.233928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:13:27  -4.03   +inf  -629.416370    3      1      
iter:   2  19:15:48  -3.32  -2.92  -629.942095    3      1      
iter:   3  19:18:07  -3.67  -2.21  -629.393604    3      1      
iter:   4  19:20:27  -4.13  -3.18  -629.387209    3      1      
iter:   5  19:22:46  -4.76  -3.76  -629.385464    3      1      
iter:   6  19:25:06  -4.99  -4.20  -629.385432    3      1      
iter:   7  19:27:26  -5.37  -4.38  -629.385370    2      1      
iter:   8  19:29:46  -5.67  -4.27  -629.385578    2      1      
iter:   9  19:32:05  -5.98  -4.55  -629.385596    2      1      
iter:  10  19:34:26  -6.19  -4.54  -629.385643    2      1      
iter:  11  19:36:46  -6.51  -4.70  -629.385775    2      1      
iter:  12  19:39:07  -6.88  -4.67  -629.385581    2      1      
iter:  13  19:41:28  -6.89  -4.78  -629.385690    2      1      
iter:  14  19:43:49  -7.13  -4.91  -629.385596    2      1      
iter:  15  19:46:11  -7.30  -5.02  -629.385634    2      1      
iter:  16  19:48:33  -7.50  -5.23  -629.385623    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243711, -43.628536, -0.023339) |e|*Ang

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

Kinetic:       +213.514359
Potential:     -419.893426
External:        +0.000000
XC:            -434.804482
Entropy (-ST):   -1.309612
Local:          +12.452732
--------------------------
Free energy:   -630.040429
Extrapolated:  -629.385623

Fermi level: -4.88221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80218    0.06888
  0   316     -4.75444    0.04843
  0   317     -4.67578    0.02502
  0   318     -4.63495    0.01729

  1   315     -4.98516    0.32747
  1   316     -4.97428    0.31786
  1   317     -4.92695    0.27112
  1   318     -4.89499    0.23641



Forces in eV/Ang:
  0 O    -0.00000    0.00059    0.77402
  1 Mo    0.00000   -0.01062   -3.09242
  2 Mo    0.00000    0.00003    2.37059
  3 O     2.47746    0.00087   -0.42811
  4 O    -2.47746    0.00087   -0.42811
  5 O    -0.00000    0.00297    2.37023
  6 O     0.00000   -0.00076   -3.05804
  7 Mo    0.00000   -0.19205    0.14726
  8 Mo   -0.00000    0.00117   -0.72432
  9 O     2.62302    0.02519   -0.21491
 10 O    -2.62302    0.02519   -0.21491
 11 O    -0.00000    0.00631    2.34129
 12 O    -0.00000    0.01354    0.02926
 13 Mo   -0.00000    0.01157    0.00689
 14 Mo   -0.00000    0.02538   -0.00401
 15 O     0.00973    0.00157    0.01921
 16 O    -0.00973    0.00157    0.01921
 17 O    -0.00000    0.01303   -0.05134
 18 O    -0.00000    0.00759    0.02588
 19 Mo   -0.00000    0.02190    0.07064
 20 Mo    0.00000   -0.03821   -0.27091
 21 O    -0.11868    0.05036    0.12535
 22 O     0.11868    0.05036    0.12535
 23 O     0.00000   -0.04164   -0.03134
 24 O     0.00000   -0.00308    0.76977
 25 Mo   -0.00000    0.00589   -3.09248
 26 Mo    0.00000   -0.00334    2.36305
 27 O     2.47611   -0.00080   -0.42854
 28 O    -2.47611   -0.00080   -0.42854
 29 O    -0.00000    0.00875    2.36830
 30 O     0.00000   -0.00772   -3.02385
 31 Mo   -0.00000    0.20780    0.14580
 32 Mo    0.00000   -0.01161   -0.58527
 33 O     2.62200   -0.01933   -0.21535
 34 O    -2.62200   -0.01933   -0.21535
 35 O    -0.00000    0.06555    2.30711
 36 O    -0.00000    0.00656    0.03479
 37 Mo    0.00000   -0.01936    0.02268
 38 Mo    0.00000   -0.00746    0.00303
 39 O     0.00129   -0.00161    0.01059
 40 O    -0.00129   -0.00161    0.01059
 41 O    -0.00000    0.12784   -0.04856
 42 O     0.00000    0.00071    0.00143
 43 Mo    0.00000   -0.01546   -0.02521
 44 Mo    0.00000   -0.06866   -0.00010
 45 O     0.09621    0.06938   -0.35166
 46 O    -0.09621    0.06938   -0.35166
 47 O     0.00000   -0.00197   -0.01002
 48 O    -0.00000    0.00381    0.76953
 49 Mo    0.00000   -0.00192   -3.08437
 50 Mo   -0.00000    0.00301    2.36388
 51 O     2.46547    0.00035   -0.43005
 52 O    -2.46547    0.00035   -0.43005
 53 O     0.00000   -0.00153    2.36700
 54 O    -0.00000    0.00533   -3.02647
 55 Mo   -0.00000    0.00312    0.38437
 56 Mo   -0.00000    0.00432   -0.58029
 57 O     2.61193    0.00271   -0.24395
 58 O    -2.61193    0.00271   -0.24395
 59 O     0.00000   -0.06138    2.31997
 60 O     0.00000   -0.01442    0.00264
 61 Mo    0.00000   -0.03766    0.00671
 62 Mo    0.00000   -0.03460   -0.00168
 63 O     0.00345   -0.01334    0.00184
 64 O    -0.00345   -0.01334    0.00184
 65 O     0.00000   -0.00493   -0.00930
 66 O    -0.00000    0.00741    0.01306
 67 Mo   -0.00000    0.00429    0.06306
 68 Mo    0.00000   -0.09207    0.10887
 69 O     0.01050    0.04721   -0.03218
 70 O    -0.01050    0.04721   -0.03218
 71 O     0.00000   -0.05466   -0.05148
 72 N     0.00000   -0.01318    0.16295
 73 N     0.00000   -0.15267    0.56167

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    2.008617   24.621474    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.949592   25.231767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:01:04  -2.97   +inf  -629.504629    4      1      
iter:   2  20:03:26  -2.66  -2.59  -631.986057    3      1      
iter:   3  20:05:47  -3.04  -1.88  -629.427977    4      1      
iter:   4  20:08:06  -3.46  -2.76  -629.388782    3      1      
iter:   5  20:10:26  -4.11  -3.36  -629.383835    3      1      
iter:   6  20:12:48  -4.32  -3.90  -629.383102    3      1      
iter:   7  20:15:11  -4.64  -4.03  -629.382577    3      1      
iter:   8  20:17:33  -4.92  -3.95  -629.383252    2      1      
iter:   9  20:19:52  -5.27  -4.17  -629.382570    2      1      
iter:  10  20:22:12  -5.59  -3.97  -629.383036    2      1      
iter:  11  20:24:33  -5.66  -4.10  -629.383282    3      1      
iter:  12  20:26:52  -5.87  -4.32  -629.383130    2      1      
iter:  13  20:29:11  -6.06  -4.48  -629.383273    2      1      
iter:  14  20:31:28  -6.38  -4.31  -629.382881    2      1      
iter:  15  20:33:45  -6.66  -4.67  -629.382997    2      1      
iter:  16  20:36:03  -6.94  -4.76  -629.382982    2      1      
iter:  17  20:38:22  -6.98  -4.75  -629.382867    2      1      
iter:  18  20:40:39  -7.11  -4.57  -629.382970    2      1      
iter:  19  20:42:56  -7.38  -4.94  -629.382973    2      1      
iter:  20  20:45:15  -7.48  -5.03  -629.383064    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243708, -43.628148, -0.023457) |e|*Ang

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

Kinetic:       +212.776202
Potential:     -419.307316
External:        +0.000000
XC:            -434.650510
Entropy (-ST):   -1.309907
Local:          +12.453513
--------------------------
Free energy:   -630.038018
Extrapolated:  -629.383064

Fermi level: -4.88265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80276    0.06895
  0   316     -4.75449    0.04828
  0   317     -4.67615    0.02501
  0   318     -4.63522    0.01726

  1   315     -4.98533    0.32724
  1   316     -4.97467    0.31781
  1   317     -4.92744    0.27117
  1   318     -4.89504    0.23597



Forces in eV/Ang:
  0 O    -0.00000    0.00061    0.77455
  1 Mo    0.00000   -0.01085   -3.09282
  2 Mo    0.00000    0.00000    2.36996
  3 O     2.47682    0.00086   -0.42835
  4 O    -2.47682    0.00086   -0.42835
  5 O    -0.00000    0.00302    2.36991
  6 O     0.00000   -0.00079   -3.05839
  7 Mo    0.00000   -0.19207    0.14656
  8 Mo   -0.00000    0.00106   -0.72512
  9 O     2.62298    0.02513   -0.21528
 10 O    -2.62298    0.02513   -0.21528
 11 O    -0.00000    0.00634    2.34132
 12 O    -0.00000    0.01270    0.02942
 13 Mo   -0.00000    0.01112    0.00780
 14 Mo   -0.00000    0.02505   -0.00460
 15 O     0.00978    0.00189    0.01911
 16 O    -0.00978    0.00189    0.01911
 17 O    -0.00000    0.02129   -0.03316
 18 O    -0.00000    0.00755    0.02565
 19 Mo   -0.00000    0.02312    0.07165
 20 Mo    0.00000   -0.05746   -0.25957
 21 O    -0.12465    0.05475    0.12701
 22 O     0.12465    0.05475    0.12701
 23 O     0.00000   -0.04222   -0.03358
 24 O     0.00000   -0.00307    0.77027
 25 Mo   -0.00000    0.00599   -3.09282
 26 Mo    0.00000   -0.00334    2.36240
 27 O     2.47544   -0.00079   -0.42881
 28 O    -2.47544   -0.00079   -0.42881
 29 O    -0.00000    0.00863    2.36767
 30 O     0.00000   -0.00771   -3.02423
 31 Mo   -0.00000    0.20788    0.14506
 32 Mo    0.00000   -0.01166   -0.58580
 33 O     2.62168   -0.01936   -0.21584
 34 O    -2.62168   -0.01936   -0.21584
 35 O    -0.00000    0.06555    2.30707
 36 O    -0.00000    0.00669    0.03449
 37 Mo    0.00000   -0.01477    0.01544
 38 Mo    0.00000   -0.00705    0.00161
 39 O     0.00171   -0.00189    0.01081
 40 O    -0.00171   -0.00189    0.01081
 41 O    -0.00000    0.12471   -0.04992
 42 O     0.00000    0.00037    0.00260
 43 Mo    0.00000   -0.01518   -0.02477
 44 Mo    0.00000   -0.06398    0.01195
 45 O     0.08401    0.06199   -0.34530
 46 O    -0.08401    0.06199   -0.34530
 47 O     0.00000   -0.00200   -0.01200
 48 O    -0.00000    0.00380    0.76988
 49 Mo    0.00000   -0.00172   -3.08475
 50 Mo   -0.00000    0.00304    2.36323
 51 O     2.46483    0.00035   -0.43031
 52 O    -2.46483    0.00035   -0.43031
 53 O     0.00000   -0.00154    2.36683
 54 O    -0.00000    0.00527   -3.02693
 55 Mo   -0.00000    0.00311    0.38377
 56 Mo   -0.00000    0.00451   -0.58185
 57 O     2.61184    0.00279   -0.24433
 58 O    -2.61184    0.00279   -0.24433
 59 O     0.00000   -0.06140    2.31989
 60 O     0.00000   -0.01296    0.00347
 61 Mo    0.00000   -0.04030    0.00732
 62 Mo    0.00000   -0.03474   -0.00298
 63 O     0.00342   -0.01341    0.00172
 64 O    -0.00342   -0.01341    0.00172
 65 O     0.00000   -0.00603   -0.01236
 66 O    -0.00000    0.00796    0.01402
 67 Mo   -0.00000    0.00375    0.06189
 68 Mo    0.00000   -0.09251    0.10789
 69 O     0.01013    0.04743   -0.03371
 70 O    -0.01013    0.04743   -0.03371
 71 O     0.00000   -0.05412   -0.05255
 72 N    -0.00000    0.38159    0.37488
 73 N     0.00000   -0.56550    0.34314

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    2.008969   24.625428    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.953157   25.230521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:01:05  -4.00   +inf  -629.386886    2      1      
iter:   2  21:03:26  -3.56  -3.07  -629.717070    3      1      
iter:   3  21:05:48  -3.84  -2.36  -629.383026    3      1      
iter:   4  21:08:09  -4.58  -3.72  -629.382473    3      1      
iter:   5  21:10:28  -4.96  -4.28  -629.382119    2      1      
iter:   6  21:12:49  -5.27  -4.62  -629.382011    2      1      
iter:   7  21:15:11  -5.64  -4.66  -629.382168    2      1      
iter:   8  21:17:35  -5.97  -4.79  -629.382067    2      1      
iter:   9  21:19:56  -6.40  -4.78  -629.382353    2      1      
iter:  10  21:22:15  -6.58  -4.53  -629.382179    2      1      
iter:  11  21:24:35  -6.85  -4.88  -629.382166    2      1      
iter:  12  21:26:55  -7.16  -5.05  -629.382144    2      1      
iter:  13  21:29:14  -7.43  -5.17  -629.382132    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243676, -43.629302, -0.021633) |e|*Ang

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

Kinetic:       +212.762258
Potential:     -419.298114
External:        +0.000000
XC:            -434.644431
Entropy (-ST):   -1.310099
Local:          +12.453205
--------------------------
Free energy:   -630.037182
Extrapolated:  -629.382132

Fermi level: -4.88073

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80072    0.06889
  0   316     -4.75287    0.04840
  0   317     -4.67433    0.02503
  0   318     -4.63336    0.01727

  1   315     -4.98357    0.32738
  1   316     -4.97245    0.31754
  1   317     -4.92547    0.27111
  1   318     -4.89332    0.23618



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77378
  1 Mo    0.00000   -0.01091   -3.09227
  2 Mo    0.00000   -0.00001    2.37102
  3 O     2.47750    0.00085   -0.42789
  4 O    -2.47750    0.00085   -0.42789
  5 O    -0.00000    0.00302    2.37020
  6 O     0.00000   -0.00080   -3.05738
  7 Mo    0.00000   -0.19204    0.14687
  8 Mo   -0.00000    0.00101   -0.72477
  9 O     2.62310    0.02512   -0.21493
 10 O    -2.62310    0.02512   -0.21493
 11 O    -0.00000    0.00634    2.34161
 12 O    -0.00000    0.01262    0.02988
 13 Mo   -0.00000    0.01109    0.00831
 14 Mo   -0.00000    0.02494   -0.00462
 15 O     0.00965    0.00191    0.01929
 16 O    -0.00965    0.00191    0.01929
 17 O    -0.00000    0.02290   -0.02605
 18 O    -0.00000    0.00748    0.02519
 19 Mo   -0.00000    0.02394    0.07278
 20 Mo    0.00000   -0.06384   -0.26297
 21 O    -0.12693    0.05662    0.12958
 22 O     0.12693    0.05662    0.12958
 23 O     0.00000   -0.04174   -0.03266
 24 O     0.00000   -0.00307    0.76950
 25 Mo   -0.00000    0.00598   -3.09227
 26 Mo    0.00000   -0.00332    2.36349
 27 O     2.47612   -0.00078   -0.42835
 28 O    -2.47612   -0.00078   -0.42835
 29 O    -0.00000    0.00861    2.36776
 30 O     0.00000   -0.00779   -3.02325
 31 Mo   -0.00000    0.20787    0.14537
 32 Mo    0.00000   -0.01165   -0.58553
 33 O     2.62172   -0.01939   -0.21552
 34 O    -2.62172   -0.01939   -0.21552
 35 O    -0.00000    0.06550    2.30748
 36 O    -0.00000    0.00662    0.03473
 37 Mo    0.00000   -0.01349    0.01389
 38 Mo    0.00000   -0.00703    0.00206
 39 O     0.00161   -0.00189    0.01104
 40 O    -0.00161   -0.00189    0.01104
 41 O    -0.00000    0.12376   -0.04987
 42 O     0.00000    0.00015    0.00228
 43 Mo    0.00000   -0.01577   -0.02337
 44 Mo    0.00000   -0.06124    0.01158
 45 O     0.07849    0.05898   -0.33975
 46 O    -0.07849    0.05898   -0.33975
 47 O     0.00000   -0.00251   -0.01044
 48 O    -0.00000    0.00379    0.76906
 49 Mo    0.00000   -0.00164   -3.08425
 50 Mo   -0.00000    0.00303    2.36433
 51 O     2.46552    0.00035   -0.42987
 52 O    -2.46552    0.00035   -0.42987
 53 O     0.00000   -0.00155    2.36697
 54 O    -0.00000    0.00533   -3.02598
 55 Mo   -0.00000    0.00311    0.38404
 56 Mo   -0.00000    0.00457   -0.58194
 57 O     2.61193    0.00283   -0.24397
 58 O    -2.61193    0.00283   -0.24397
 59 O     0.00000   -0.06135    2.32029
 60 O     0.00000   -0.01272    0.00385
 61 Mo    0.00000   -0.04115    0.00814
 62 Mo    0.00000   -0.03463   -0.00240
 63 O     0.00293   -0.01342    0.00167
 64 O    -0.00293   -0.01342    0.00167
 65 O     0.00000   -0.00614   -0.01265
 66 O    -0.00000    0.00814    0.01369
 67 Mo   -0.00000    0.00401    0.06234
 68 Mo    0.00000   -0.09202    0.10730
 69 O     0.00965    0.04710   -0.03277
 70 O    -0.00965    0.04710   -0.03277
 71 O     0.00000   -0.05420   -0.05124
 72 N    -0.00000    0.39622    0.35431
 73 N     0.00000   -0.55039    0.37578

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    2.011663   24.627025    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.953360   25.228382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:58  -3.98   +inf  -629.402513    3      1      
iter:   2  21:50:19  -3.45  -2.97  -629.775754    4      1      
iter:   3  21:52:40  -3.74  -2.32  -629.388222    3      1      
iter:   4  21:55:03  -4.27  -3.08  -629.384942    3      1      
iter:   5  21:57:24  -4.92  -3.63  -629.383711    3      1      
iter:   6  21:59:43  -4.72  -4.00  -629.382513    3      1      
iter:   7  22:02:03  -5.19  -3.98  -629.383022    2      1      
iter:   8  22:04:22  -5.40  -3.92  -629.382385    2      1      
iter:   9  22:06:43  -5.65  -4.29  -629.382208    2      1      
iter:  10  22:09:03  -6.21  -4.52  -629.382435    2      1      
iter:  11  22:11:23  -6.11  -4.22  -629.381832    2      1      
iter:  12  22:13:43  -6.22  -4.30  -629.382168    2      1      
iter:  13  22:16:02  -6.51  -4.69  -629.382035    2      1      
iter:  14  22:18:22  -6.88  -4.72  -629.382068    2      1      
iter:  15  22:20:42  -7.18  -5.08  -629.382089    2      1      
iter:  16  22:23:03  -7.34  -5.21  -629.382059    2      1      
iter:  17  22:25:23  -7.72  -5.17  -629.382118    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243640, -43.633042, -0.014253) |e|*Ang

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

Kinetic:       +213.430058
Potential:     -419.833336
External:        +0.000000
XC:            -434.777114
Entropy (-ST):   -1.309610
Local:          +12.453079
--------------------------
Free energy:   -630.036923
Extrapolated:  -629.382118

Fermi level: -4.87385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79398    0.06896
  0   316     -4.74578    0.04832
  0   317     -4.66746    0.02504
  0   318     -4.62646    0.01727

  1   315     -4.97659    0.32729
  1   316     -4.96572    0.31768
  1   317     -4.91879    0.27133
  1   318     -4.88617    0.23590



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77382
  1 Mo    0.00000   -0.01083   -3.09295
  2 Mo    0.00000   -0.00001    2.36965
  3 O     2.47683    0.00086   -0.42838
  4 O    -2.47683    0.00086   -0.42838
  5 O    -0.00000    0.00302    2.37028
  6 O     0.00000   -0.00082   -3.05816
  7 Mo    0.00000   -0.19206    0.14642
  8 Mo   -0.00000    0.00102   -0.72558
  9 O     2.62313    0.02517   -0.21508
 10 O    -2.62313    0.02517   -0.21508
 11 O    -0.00000    0.00635    2.34159
 12 O    -0.00000    0.01282    0.03004
 13 Mo   -0.00000    0.01036    0.00601
 14 Mo   -0.00000    0.02492   -0.00599
 15 O     0.00978    0.00214    0.01907
 16 O    -0.00978    0.00214    0.01907
 17 O    -0.00000    0.02002   -0.01845
 18 O    -0.00000    0.00728    0.02470
 19 Mo   -0.00000    0.02300    0.07069
 20 Mo    0.00000   -0.06602   -0.29128
 21 O    -0.12654    0.05840    0.13343
 22 O     0.12654    0.05840    0.13343
 23 O     0.00000   -0.04093   -0.02722
 24 O     0.00000   -0.00305    0.76956
 25 Mo   -0.00000    0.00590   -3.09294
 26 Mo    0.00000   -0.00332    2.36217
 27 O     2.47545   -0.00078   -0.42885
 28 O    -2.47545   -0.00078   -0.42885
 29 O    -0.00000    0.00861    2.36784
 30 O     0.00000   -0.00766   -3.02401
 31 Mo   -0.00000    0.20789    0.14495
 32 Mo    0.00000   -0.01167   -0.58613
 33 O     2.62179   -0.01943   -0.21566
 34 O    -2.62179   -0.01943   -0.21566
 35 O    -0.00000    0.06554    2.30692
 36 O    -0.00000    0.00627    0.03516
 37 Mo    0.00000   -0.01258    0.01215
 38 Mo    0.00000   -0.00704    0.00037
 39 O     0.00163   -0.00213    0.01074
 40 O    -0.00163   -0.00213    0.01074
 41 O    -0.00000    0.12344   -0.05135
 42 O     0.00000   -0.00002    0.00363
 43 Mo    0.00000   -0.01575   -0.02544
 44 Mo    0.00000   -0.05412    0.00151
 45 O     0.07722    0.05667   -0.33453
 46 O    -0.07722    0.05667   -0.33453
 47 O     0.00000   -0.00446   -0.00690
 48 O    -0.00000    0.00377    0.76913
 49 Mo    0.00000   -0.00165   -3.08494
 50 Mo   -0.00000    0.00303    2.36304
 51 O     2.46484    0.00034   -0.43034
 52 O    -2.46484    0.00034   -0.43034
 53 O     0.00000   -0.00155    2.36704
 54 O    -0.00000    0.00522   -3.02675
 55 Mo   -0.00000    0.00309    0.38366
 56 Mo   -0.00000    0.00458   -0.58230
 57 O     2.61192    0.00281   -0.24414
 58 O    -2.61192    0.00281   -0.24414
 59 O     0.00000   -0.06137    2.31966
 60 O     0.00000   -0.01266    0.00406
 61 Mo    0.00000   -0.04121    0.00790
 62 Mo    0.00000   -0.03458   -0.00350
 63 O     0.00334   -0.01346    0.00141
 64 O    -0.00334   -0.01346    0.00141
 65 O     0.00000   -0.00554   -0.01407
 66 O    -0.00000    0.00825    0.01437
 67 Mo   -0.00000    0.00515    0.05842
 68 Mo    0.00000   -0.09153    0.10861
 69 O     0.01033    0.04656   -0.03047
 70 O    -0.01033    0.04656   -0.03047
 71 O     0.00000   -0.05356   -0.04853
 72 N     0.00000   -0.01045    0.12914
 73 N     0.00000   -0.14453    0.65856

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    2.011536   24.626415    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.952757   25.228149    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:17  -5.17   +inf  -629.384398    3      1      
iter:   2  22:58:28  -3.80  -3.17  -629.609489    3      1      
iter:   3  23:00:43  -4.09  -2.45  -629.382114    3      1      
iter:   4  23:03:06  -4.88  -4.24  -629.381996    2      1      
iter:   5  23:05:26  -5.30  -4.57  -629.381975    2      1      
iter:   6  23:07:47  -5.68  -4.66  -629.382013    2      1      
iter:   7  23:10:08  -5.96  -4.99  -629.381941    2      1      
iter:   8  23:12:31  -6.34  -5.23  -629.381977    2      1      
iter:   9  23:14:55  -6.59  -5.19  -629.381959    2      1      
iter:  10  23:17:12  -6.88  -5.38  -629.381983    2      1      
iter:  11  23:19:29  -7.13  -5.29  -629.381947    2      1      
iter:  12  23:21:47  -7.40  -5.59  -629.381946    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243625, -43.633103, -0.014421) |e|*Ang

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

Kinetic:       +213.476915
Potential:     -419.870947
External:        +0.000000
XC:            -434.784932
Entropy (-ST):   -1.309671
Local:          +12.451854
--------------------------
Free energy:   -630.036782
Extrapolated:  -629.381946

Fermi level: -4.87381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79387    0.06892
  0   316     -4.74586    0.04836
  0   317     -4.66745    0.02504
  0   318     -4.62645    0.01727

  1   315     -4.97663    0.32737
  1   316     -4.96558    0.31759
  1   317     -4.91869    0.27127
  1   318     -4.88624    0.23602



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77381
  1 Mo    0.00000   -0.01083   -3.09215
  2 Mo    0.00000   -0.00001    2.37053
  3 O     2.47723    0.00086   -0.42809
  4 O    -2.47723    0.00086   -0.42809
  5 O    -0.00000    0.00303    2.37066
  6 O     0.00000   -0.00082   -3.05759
  7 Mo    0.00000   -0.19201    0.14672
  8 Mo   -0.00000    0.00102   -0.72521
  9 O     2.62315    0.02518   -0.21496
 10 O    -2.62315    0.02518   -0.21496
 11 O    -0.00000    0.00635    2.34191
 12 O    -0.00000    0.01275    0.03048
 13 Mo   -0.00000    0.01036    0.00642
 14 Mo   -0.00000    0.02495   -0.00529
 15 O     0.00965    0.00206    0.01932
 16 O    -0.00965    0.00206    0.01932
 17 O    -0.00000    0.01993   -0.01910
 18 O    -0.00000    0.00741    0.02531
 19 Mo   -0.00000    0.02283    0.06943
 20 Mo    0.00000   -0.06523   -0.29427
 21 O    -0.12637    0.05804    0.13207
 22 O     0.12637    0.05804    0.13207
 23 O     0.00000   -0.04104   -0.02831
 24 O     0.00000   -0.00304    0.76955
 25 Mo   -0.00000    0.00590   -3.09215
 26 Mo    0.00000   -0.00332    2.36304
 27 O     2.47585   -0.00078   -0.42855
 28 O    -2.47585   -0.00078   -0.42855
 29 O    -0.00000    0.00863    2.36826
 30 O     0.00000   -0.00769   -3.02344
 31 Mo   -0.00000    0.20784    0.14524
 32 Mo    0.00000   -0.01166   -0.58578
 33 O     2.62182   -0.01943   -0.21552
 34 O    -2.62182   -0.01943   -0.21552
 35 O    -0.00000    0.06553    2.30735
 36 O    -0.00000    0.00630    0.03564
 37 Mo    0.00000   -0.01274    0.01291
 38 Mo    0.00000   -0.00708    0.00123
 39 O     0.00156   -0.00206    0.01100
 40 O    -0.00156   -0.00206    0.01100
 41 O    -0.00000    0.12333   -0.05065
 42 O     0.00000   -0.00012    0.00345
 43 Mo    0.00000   -0.01574   -0.02638
 44 Mo    0.00000   -0.05566    0.00228
 45 O     0.07808    0.05710   -0.33622
 46 O    -0.07808    0.05710   -0.33622
 47 O     0.00000   -0.00423   -0.00742
 48 O    -0.00000    0.00376    0.76913
 49 Mo    0.00000   -0.00166   -3.08416
 50 Mo   -0.00000    0.00303    2.36390
 51 O     2.46524    0.00034   -0.43005
 52 O    -2.46524    0.00034   -0.43005
 53 O     0.00000   -0.00156    2.36741
 54 O    -0.00000    0.00526   -3.02617
 55 Mo   -0.00000    0.00309    0.38395
 56 Mo   -0.00000    0.00457   -0.58196
 57 O     2.61195    0.00280   -0.24401
 58 O    -2.61195    0.00280   -0.24401
 59 O     0.00000   -0.06136    2.32008
 60 O     0.00000   -0.01275    0.00451
 61 Mo    0.00000   -0.04108    0.00827
 62 Mo    0.00000   -0.03458   -0.00268
 63 O     0.00310   -0.01346    0.00165
 64 O    -0.00310   -0.01346    0.00165
 65 O     0.00000   -0.00538   -0.01352
 66 O    -0.00000    0.00826    0.01423
 67 Mo   -0.00000    0.00530    0.05768
 68 Mo    0.00000   -0.09124    0.10695
 69 O     0.01014    0.04668   -0.03128
 70 O    -0.01014    0.04668   -0.03128
 71 O     0.00000   -0.05352   -0.04925
 72 N     0.00000   -0.02805    0.11590
 73 N     0.00000   -0.13185    0.67033

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    2.010516   24.623275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.950058   25.227935    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:36:40  -4.33   +inf  -629.381479    3      1      
iter:   2  23:39:01  -4.94  -4.01  -629.388496    3      1      
iter:   3  23:41:23  -5.28  -3.33  -629.381590    3      1      
iter:   4  23:43:47  -5.75  -4.26  -629.381788    2      1      
iter:   5  23:46:10  -6.11  -4.60  -629.381902    2      1      
iter:   6  23:48:30  -6.22  -4.79  -629.381820    2      1      
iter:   7  23:50:48  -6.87  -5.06  -629.381870    2      1      
iter:   8  23:53:09  -6.95  -4.97  -629.381781    2      1      
iter:   9  23:55:28  -7.22  -5.00  -629.381831    2      1      
iter:  10  23:57:46  -7.58  -5.19  -629.381866    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243656, -43.632118, -0.016007) |e|*Ang

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

Kinetic:       +213.486465
Potential:     -419.875494
External:        +0.000000
XC:            -434.789362
Entropy (-ST):   -1.309638
Local:          +12.451343
--------------------------
Free energy:   -630.036685
Extrapolated:  -629.381866

Fermi level: -4.87542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79545    0.06891
  0   316     -4.74731    0.04831
  0   317     -4.66898    0.02503
  0   318     -4.62775    0.01722

  1   315     -4.97802    0.32718
  1   316     -4.96736    0.31774
  1   317     -4.92034    0.27132
  1   318     -4.88780    0.23596



Forces in eV/Ang:
  0 O    -0.00000    0.00062    0.77420
  1 Mo    0.00000   -0.01082   -3.09205
  2 Mo    0.00000   -0.00000    2.37063
  3 O     2.47696    0.00086   -0.42804
  4 O    -2.47696    0.00086   -0.42804
  5 O    -0.00000    0.00302    2.37025
  6 O     0.00000   -0.00082   -3.05755
  7 Mo    0.00000   -0.19201    0.14668
  8 Mo   -0.00000    0.00105   -0.72506
  9 O     2.62272    0.02519   -0.21508
 10 O    -2.62272    0.02519   -0.21508
 11 O    -0.00000    0.00635    2.34138
 12 O    -0.00000    0.01284    0.02977
 13 Mo   -0.00000    0.01096    0.00571
 14 Mo   -0.00000    0.02499   -0.00616
 15 O     0.00967    0.00196    0.01884
 16 O    -0.00967    0.00196    0.01884
 17 O    -0.00000    0.01952   -0.02572
 18 O    -0.00000    0.00741    0.02511
 19 Mo   -0.00000    0.02212    0.06938
 20 Mo    0.00000   -0.06514   -0.29410
 21 O    -0.12414    0.05626    0.12969
 22 O     0.12414    0.05626    0.12969
 23 O     0.00000   -0.04123   -0.02858
 24 O     0.00000   -0.00305    0.76995
 25 Mo   -0.00000    0.00590   -3.09206
 26 Mo    0.00000   -0.00334    2.36313
 27 O     2.47558   -0.00079   -0.42850
 28 O    -2.47558   -0.00079   -0.42850
 29 O    -0.00000    0.00863    2.36790
 30 O     0.00000   -0.00769   -3.02343
 31 Mo   -0.00000    0.20784    0.14521
 32 Mo    0.00000   -0.01166   -0.58568
 33 O     2.62143   -0.01943   -0.21564
 34 O    -2.62143   -0.01943   -0.21564
 35 O    -0.00000    0.06553    2.30687
 36 O    -0.00000    0.00639    0.03499
 37 Mo    0.00000   -0.01420    0.01346
 38 Mo    0.00000   -0.00713    0.00026
 39 O     0.00160   -0.00194    0.01047
 40 O    -0.00160   -0.00194    0.01047
 41 O    -0.00000    0.12392   -0.05139
 42 O     0.00000   -0.00011    0.00304
 43 Mo    0.00000   -0.01499   -0.02648
 44 Mo    0.00000   -0.05590    0.00334
 45 O     0.08171    0.05983   -0.34042
 46 O    -0.08171    0.05983   -0.34042
 47 O     0.00000   -0.00448   -0.00789
 48 O    -0.00000    0.00377    0.76954
 49 Mo    0.00000   -0.00168   -3.08404
 50 Mo   -0.00000    0.00304    2.36399
 51 O     2.46498    0.00034   -0.43000
 52 O    -2.46498    0.00034   -0.43000
 53 O     0.00000   -0.00154    2.36703
 54 O    -0.00000    0.00527   -3.02615
 55 Mo   -0.00000    0.00309    0.38391
 56 Mo   -0.00000    0.00452   -0.58171
 57 O     2.61156    0.00279   -0.24414
 58 O    -2.61156    0.00279   -0.24414
 59 O     0.00000   -0.06137    2.31958
 60 O     0.00000   -0.01294    0.00374
 61 Mo    0.00000   -0.04062    0.00694
 62 Mo    0.00000   -0.03459   -0.00365
 63 O     0.00326   -0.01344    0.00131
 64 O    -0.00326   -0.01344    0.00131
 65 O     0.00000   -0.00546   -0.01349
 66 O    -0.00000    0.00829    0.01384
 67 Mo   -0.00000    0.00488    0.05858
 68 Mo    0.00000   -0.09191    0.10793
 69 O     0.01043    0.04688   -0.03233
 70 O    -0.01043    0.04688   -0.03233
 71 O     0.00000   -0.05310   -0.04960
 72 N     0.00000   -0.04500    0.12970
 73 N     0.00000   -0.15308    0.66344

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    2.010465   24.624254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.950993   25.227784    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:26:33  -4.78   +inf  -629.389578    3      1      
iter:   2  00:28:54  -3.55  -3.02  -629.771224    3      1      
iter:   3  00:31:17  -3.82  -2.32  -629.382010    3      1      
iter:   4  00:33:40  -4.50  -3.90  -629.381976    3      1      
iter:   5  00:36:02  -5.00  -4.27  -629.381714    2      1      
iter:   6  00:38:21  -5.38  -4.74  -629.381731    2      1      
iter:   7  00:40:41  -5.67  -4.81  -629.381627    2      1      
iter:   8  00:43:00  -6.01  -5.11  -629.381672    2      1      
iter:   9  00:45:19  -6.31  -5.23  -629.381685    2      1      
iter:  10  00:47:38  -6.61  -5.31  -629.381698    2      1      
iter:  11  00:49:49  -6.96  -5.34  -629.381712    2      1      
iter:  12  00:51:57  -7.14  -5.23  -629.381654    2      1      
iter:  13  00:54:05  -7.50  -5.18  -629.381702    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243643, -43.632176, -0.016007) |e|*Ang

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

Kinetic:       +213.431282
Potential:     -419.833367
External:        +0.000000
XC:            -434.777861
Entropy (-ST):   -1.309717
Local:          +12.453103
--------------------------
Free energy:   -630.036560
Extrapolated:  -629.381702

Fermi level: -4.87541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79549    0.06893
  0   316     -4.74739    0.04834
  0   317     -4.66901    0.02503
  0   318     -4.62805    0.01727

  1   315     -4.97820    0.32734
  1   316     -4.96722    0.31763
  1   317     -4.92027    0.27125
  1   318     -4.88782    0.23600



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77401
  1 Mo    0.00000   -0.01083   -3.09228
  2 Mo    0.00000   -0.00001    2.37039
  3 O     2.47706    0.00086   -0.42810
  4 O    -2.47706    0.00086   -0.42810
  5 O    -0.00000    0.00302    2.37027
  6 O     0.00000   -0.00082   -3.05780
  7 Mo    0.00000   -0.19201    0.14664
  8 Mo   -0.00000    0.00104   -0.72513
  9 O     2.62311    0.02516   -0.21507
 10 O    -2.62311    0.02516   -0.21507
 11 O    -0.00000    0.00634    2.34186
 12 O    -0.00000    0.01279    0.03022
 13 Mo   -0.00000    0.01082    0.00719
 14 Mo   -0.00000    0.02496   -0.00494
 15 O     0.00971    0.00196    0.01932
 16 O    -0.00971    0.00196    0.01932
 17 O    -0.00000    0.01995   -0.02380
 18 O    -0.00000    0.00744    0.02552
 19 Mo   -0.00000    0.02274    0.06953
 20 Mo    0.00000   -0.06527   -0.28824
 21 O    -0.12548    0.05700    0.13076
 22 O     0.12548    0.05700    0.13076
 23 O     0.00000   -0.04100   -0.02899
 24 O     0.00000   -0.00306    0.76975
 25 Mo   -0.00000    0.00591   -3.09229
 26 Mo    0.00000   -0.00333    2.36289
 27 O     2.47568   -0.00078   -0.42856
 28 O    -2.47568   -0.00078   -0.42856
 29 O    -0.00000    0.00863    2.36789
 30 O     0.00000   -0.00770   -3.02364
 31 Mo   -0.00000    0.20784    0.14515
 32 Mo    0.00000   -0.01165   -0.58574
 33 O     2.62180   -0.01941   -0.21564
 34 O    -2.62180   -0.01941   -0.21564
 35 O    -0.00000    0.06551    2.30748
 36 O    -0.00000    0.00643    0.03541
 37 Mo    0.00000   -0.01365    0.01429
 38 Mo    0.00000   -0.00714    0.00161
 39 O     0.00162   -0.00196    0.01100
 40 O    -0.00162   -0.00196    0.01100
 41 O    -0.00000    0.12377   -0.05056
 42 O     0.00000   -0.00005    0.00316
 43 Mo    0.00000   -0.01556   -0.02608
 44 Mo    0.00000   -0.05715    0.00469
 45 O     0.07919    0.05865   -0.33801
 46 O    -0.07919    0.05865   -0.33801
 47 O     0.00000   -0.00409   -0.00810
 48 O    -0.00000    0.00378    0.76934
 49 Mo    0.00000   -0.00167   -3.08428
 50 Mo   -0.00000    0.00304    2.36375
 51 O     2.46508    0.00034   -0.43007
 52 O    -2.46508    0.00034   -0.43007
 53 O     0.00000   -0.00155    2.36704
 54 O    -0.00000    0.00527   -3.02637
 55 Mo   -0.00000    0.00310    0.38383
 56 Mo   -0.00000    0.00454   -0.58186
 57 O     2.61194    0.00280   -0.24412
 58 O    -2.61194    0.00280   -0.24412
 59 O     0.00000   -0.06134    2.32023
 60 O     0.00000   -0.01292    0.00419
 61 Mo    0.00000   -0.04081    0.00823
 62 Mo    0.00000   -0.03454   -0.00239
 63 O     0.00311   -0.01344    0.00175
 64 O    -0.00311   -0.01344    0.00175
 65 O     0.00000   -0.00546   -0.01271
 66 O    -0.00000    0.00819    0.01402
 67 Mo   -0.00000    0.00503    0.05853
 68 Mo    0.00000   -0.09142    0.10745
 69 O     0.01011    0.04678   -0.03185
 70 O    -0.01011    0.04678   -0.03185
 71 O     0.00000   -0.05361   -0.04977
 72 N     0.00000   -0.01431    0.13469
 73 N     0.00000   -0.16832    0.64891

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    2.010031   24.623752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.950589   25.227481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:12:29  -5.68   +inf  -629.380582    2      1      
iter:   2  01:14:50  -4.89  -3.72  -629.403665    3      1      
iter:   3  01:17:13  -5.04  -3.02  -629.381435    3      1      
iter:   4  01:19:38  -5.82  -4.39  -629.381469    2      1      
iter:   5  01:22:00  -6.20  -5.11  -629.381389    2      1      
iter:   6  01:24:20  -6.67  -4.99  -629.381464    2      1      
iter:   7  01:26:39  -7.02  -5.51  -629.381469    2      1      
iter:   8  01:28:59  -7.36  -5.63  -629.381491    2      1      
iter:   9  01:31:18  -7.65  -5.59  -629.381488    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243656, -43.631880, -0.016605) |e|*Ang

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

Kinetic:       +213.420574
Potential:     -419.822935
External:        +0.000000
XC:            -434.776107
Entropy (-ST):   -1.309761
Local:          +12.451861
--------------------------
Free energy:   -630.036368
Extrapolated:  -629.381488

Fermi level: -4.87596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79602    0.06892
  0   316     -4.74801    0.04836
  0   317     -4.66957    0.02503
  0   318     -4.62859    0.01727

  1   315     -4.97877    0.32735
  1   316     -4.96777    0.31762
  1   317     -4.92082    0.27124
  1   318     -4.88841    0.23604



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77392
  1 Mo    0.00000   -0.01084   -3.09247
  2 Mo    0.00000   -0.00001    2.37046
  3 O     2.47716    0.00086   -0.42811
  4 O    -2.47716    0.00086   -0.42811
  5 O    -0.00000    0.00303    2.37061
  6 O     0.00000   -0.00082   -3.05759
  7 Mo    0.00000   -0.19204    0.14677
  8 Mo   -0.00000    0.00104   -0.72492
  9 O     2.62308    0.02516   -0.21480
 10 O    -2.62308    0.02516   -0.21480
 11 O    -0.00000    0.00635    2.34181
 12 O    -0.00000    0.01273    0.03024
 13 Mo   -0.00000    0.01106    0.00694
 14 Mo   -0.00000    0.02495   -0.00521
 15 O     0.00969    0.00198    0.01930
 16 O    -0.00969    0.00198    0.01930
 17 O    -0.00000    0.02033   -0.02607
 18 O    -0.00000    0.00743    0.02522
 19 Mo   -0.00000    0.02258    0.07011
 20 Mo    0.00000   -0.06658   -0.28886
 21 O    -0.12523    0.05666    0.13064
 22 O     0.12523    0.05666    0.13064
 23 O     0.00000   -0.04107   -0.02906
 24 O     0.00000   -0.00306    0.76966
 25 Mo   -0.00000    0.00591   -3.09248
 26 Mo    0.00000   -0.00332    2.36297
 27 O     2.47578   -0.00078   -0.42857
 28 O    -2.47578   -0.00078   -0.42857
 29 O    -0.00000    0.00862    2.36832
 30 O     0.00000   -0.00768   -3.02342
 31 Mo   -0.00000    0.20787    0.14528
 32 Mo    0.00000   -0.01164   -0.58552
 33 O     2.62177   -0.01940   -0.21537
 34 O    -2.62177   -0.01940   -0.21537
 35 O    -0.00000    0.06554    2.30725
 36 O    -0.00000    0.00659    0.03543
 37 Mo    0.00000   -0.01392    0.01406
 38 Mo    0.00000   -0.00713    0.00127
 39 O     0.00161   -0.00197    0.01096
 40 O    -0.00161   -0.00197    0.01096
 41 O    -0.00000    0.12375   -0.05098
 42 O     0.00000   -0.00001    0.00313
 43 Mo    0.00000   -0.01529   -0.02548
 44 Mo    0.00000   -0.05700    0.00482
 45 O     0.07966    0.05914   -0.33890
 46 O    -0.07966    0.05914   -0.33890
 47 O     0.00000   -0.00380   -0.00819
 48 O    -0.00000    0.00378    0.76924
 49 Mo    0.00000   -0.00167   -3.08445
 50 Mo   -0.00000    0.00302    2.36382
 51 O     2.46517    0.00034   -0.43006
 52 O    -2.46517    0.00034   -0.43006
 53 O     0.00000   -0.00154    2.36748
 54 O    -0.00000    0.00524   -3.02615
 55 Mo   -0.00000    0.00310    0.38397
 56 Mo   -0.00000    0.00452   -0.58163
 57 O     2.61191    0.00280   -0.24385
 58 O    -2.61191    0.00280   -0.24385
 59 O     0.00000   -0.06138    2.31997
 60 O     0.00000   -0.01295    0.00431
 61 Mo    0.00000   -0.04082    0.00792
 62 Mo    0.00000   -0.03454   -0.00271
 63 O     0.00330   -0.01344    0.00169
 64 O    -0.00330   -0.01344    0.00169
 65 O     0.00000   -0.00552   -0.01310
 66 O    -0.00000    0.00818    0.01395
 67 Mo   -0.00000    0.00488    0.05924
 68 Mo    0.00000   -0.09140    0.10752
 69 O     0.01015    0.04681   -0.03172
 70 O    -0.01015    0.04681   -0.03172
 71 O     0.00000   -0.05385   -0.04986
 72 N     0.00000    0.00139    0.13756
 73 N     0.00000   -0.17987    0.64916

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    2.009082   24.623086    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.950191   25.226352    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:56:16  -5.21   +inf  -629.380099    2      1      
iter:   2  01:58:37  -5.47  -4.06  -629.386516    2      1      
iter:   3  02:00:56  -5.56  -3.38  -629.380603    2      1      
iter:   4  02:03:15  -6.30  -4.56  -629.380673    2      1      
iter:   5  02:05:36  -6.55  -4.89  -629.380595    2      1      
iter:   6  02:07:55  -6.89  -4.90  -629.380694    2      1      
iter:   7  02:10:14  -7.31  -5.21  -629.380647    2      1      
iter:   8  02:12:33  -7.74  -5.23  -629.380686    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243662, -43.631442, -0.017263) |e|*Ang

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

Kinetic:       +213.399089
Potential:     -419.803525
External:        +0.000000
XC:            -434.772352
Entropy (-ST):   -1.309850
Local:          +12.451028
--------------------------
Free energy:   -630.035611
Extrapolated:  -629.380686

Fermi level: -4.87656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79660    0.06891
  0   316     -4.74857    0.04835
  0   317     -4.67015    0.02503
  0   318     -4.62918    0.01727

  1   315     -4.97936    0.32734
  1   316     -4.96834    0.31760
  1   317     -4.92138    0.27120
  1   318     -4.88900    0.23602



Forces in eV/Ang:
  0 O    -0.00000    0.00063    0.77409
  1 Mo    0.00000   -0.01087   -3.09219
  2 Mo    0.00000   -0.00001    2.37040
  3 O     2.47709    0.00086   -0.42808
  4 O    -2.47709    0.00086   -0.42808
  5 O    -0.00000    0.00303    2.37045
  6 O     0.00000   -0.00082   -3.05768
  7 Mo    0.00000   -0.19202    0.14685
  8 Mo   -0.00000    0.00105   -0.72493
  9 O     2.62302    0.02513   -0.21489
 10 O    -2.62302    0.02513   -0.21489
 11 O    -0.00000    0.00635    2.34170
 12 O    -0.00000    0.01268    0.03002
 13 Mo   -0.00000    0.01153    0.00739
 14 Mo   -0.00000    0.02494   -0.00513
 15 O     0.00968    0.00196    0.01922
 16 O    -0.00968    0.00196    0.01922
 17 O    -0.00000    0.02129   -0.02921
 18 O    -0.00000    0.00743    0.02542
 19 Mo   -0.00000    0.02274    0.07006
 20 Mo    0.00000   -0.07088   -0.28795
 21 O    -0.12491    0.05618    0.13004
 22 O     0.12491    0.05618    0.13004
 23 O     0.00000   -0.04105   -0.02952
 24 O     0.00000   -0.00306    0.76983
 25 Mo   -0.00000    0.00593   -3.09220
 26 Mo    0.00000   -0.00332    2.36289
 27 O     2.47571   -0.00078   -0.42854
 28 O    -2.47571   -0.00078   -0.42854
 29 O    -0.00000    0.00863    2.36814
 30 O     0.00000   -0.00770   -3.02353
 31 Mo   -0.00000    0.20786    0.14537
 32 Mo    0.00000   -0.01166   -0.58559
 33 O     2.62170   -0.01938   -0.21547
 34 O    -2.62170   -0.01938   -0.21547
 35 O    -0.00000    0.06552    2.30723
 36 O    -0.00000    0.00675    0.03503
 37 Mo    0.00000   -0.01424    0.01404
 38 Mo    0.00000   -0.00715    0.00128
 39 O     0.00162   -0.00193    0.01091
 40 O    -0.00162   -0.00193    0.01091
 41 O    -0.00000    0.12378   -0.05127
 42 O     0.00000   -0.00005    0.00297
 43 Mo    0.00000   -0.01530   -0.02548
 44 Mo    0.00000   -0.05659    0.00634
 45 O     0.07961    0.05969   -0.33983
 46 O    -0.07961    0.05969   -0.33983
 47 O     0.00000   -0.00392   -0.00863
 48 O    -0.00000    0.00378    0.76939
 49 Mo    0.00000   -0.00165   -3.08418
 50 Mo   -0.00000    0.00303    2.36374
 51 O     2.46511    0.00034   -0.43004
 52 O    -2.46511    0.00034   -0.43004
 53 O     0.00000   -0.00155    2.36733
 54 O    -0.00000    0.00526   -3.02627
 55 Mo   -0.00000    0.00310    0.38405
 56 Mo   -0.00000    0.00452   -0.58173
 57 O     2.61186    0.00281   -0.24395
 58 O    -2.61186    0.00281   -0.24395
 59 O     0.00000   -0.06136    2.31995
 60 O     0.00000   -0.01296    0.00395
 61 Mo    0.00000   -0.04092    0.00797
 62 Mo    0.00000   -0.03452   -0.00268
 63 O     0.00319   -0.01345    0.00165
 64 O    -0.00319   -0.01345    0.00165
 65 O     0.00000   -0.00571   -0.01290
 66 O    -0.00000    0.00822    0.01378
 67 Mo   -0.00000    0.00471    0.05945
 68 Mo    0.00000   -0.09137    0.10764
 69 O     0.00987    0.04691   -0.03191
 70 O    -0.00987    0.04691   -0.03191
 71 O     0.00000   -0.05373   -0.05019
 72 N    -0.00000    0.01494    0.14218
 73 N     0.00000   -0.18465    0.65289

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    1.998133   24.613240    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.944011   25.213028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:39:28  -3.07   +inf  -629.369981    3      1      
iter:   2  02:41:48  -3.83  -3.41  -629.434072    3      1      
iter:   3  02:44:07  -4.26  -2.74  -629.370214    3      1      
iter:   4  02:46:28  -4.61  -3.96  -629.370561    3      1      
iter:   5  02:48:47  -4.68  -3.70  -629.369821    3      1      
iter:   6  02:51:05  -5.40  -4.01  -629.370342    2      1      
iter:   7  02:53:25  -5.82  -4.39  -629.370271    2      1      
iter:   8  02:55:43  -5.72  -4.44  -629.370907    2      1      
iter:   9  02:58:01  -6.01  -4.15  -629.369763    2      1      
iter:  10  03:00:17  -6.18  -3.89  -629.370293    2      1      
iter:  11  03:02:29  -6.67  -4.83  -629.370316    2      1      
iter:  12  03:04:39  -6.94  -4.91  -629.370294    2      1      
iter:  13  03:06:49  -7.34  -4.94  -629.370327    2      1      
iter:  14  03:08:59  -7.48  -4.99  -629.370277    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243694, -43.625293, -0.027116) |e|*Ang

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

Kinetic:       +213.274909
Potential:     -419.691498
External:        +0.000000
XC:            -434.747614
Entropy (-ST):   -1.310962
Local:          +12.449407
--------------------------
Free energy:   -630.025758
Extrapolated:  -629.370277

Fermi level: -4.88595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80583    0.06884
  0   316     -4.75806    0.04839
  0   317     -4.67943    0.02500
  0   318     -4.63855    0.01727

  1   315     -4.98877    0.32736
  1   316     -4.97736    0.31726
  1   317     -4.93046    0.27088
  1   318     -4.89849    0.23614



Forces in eV/Ang:
  0 O    -0.00000    0.00066    0.77463
  1 Mo    0.00000   -0.01115   -3.09233
  2 Mo    0.00000   -0.00004    2.37044
  3 O     2.47723    0.00087   -0.42811
  4 O    -2.47723    0.00087   -0.42811
  5 O    -0.00000    0.00310    2.36931
  6 O     0.00000   -0.00085   -3.05765
  7 Mo    0.00000   -0.19206    0.14737
  8 Mo   -0.00000    0.00108   -0.72350
  9 O     2.62283    0.02499   -0.21502
 10 O    -2.62283    0.02499   -0.21502
 11 O    -0.00000    0.00636    2.34125
 12 O    -0.00000    0.01187    0.02877
 13 Mo   -0.00000    0.01673    0.01226
 14 Mo   -0.00000    0.02464   -0.00512
 15 O     0.00961    0.00149    0.01823
 16 O    -0.00961    0.00149    0.01823
 17 O    -0.00000    0.03064   -0.05949
 18 O    -0.00000    0.00772    0.02615
 19 Mo   -0.00000    0.02290    0.07334
 20 Mo    0.00000   -0.11504   -0.28691
 21 O    -0.12194    0.05001    0.12373
 22 O     0.12194    0.05001    0.12373
 23 O     0.00000   -0.04147   -0.03509
 24 O     0.00000   -0.00314    0.77034
 25 Mo   -0.00000    0.00605   -3.09238
 26 Mo    0.00000   -0.00329    2.36291
 27 O     2.47582   -0.00079   -0.42860
 28 O    -2.47582   -0.00079   -0.42860
 29 O    -0.00000    0.00851    2.36732
 30 O     0.00000   -0.00774   -3.02345
 31 Mo   -0.00000    0.20795    0.14581
 32 Mo    0.00000   -0.01158   -0.58434
 33 O     2.62138   -0.01926   -0.21569
 34 O    -2.62138   -0.01926   -0.21569
 35 O    -0.00000    0.06549    2.30708
 36 O    -0.00000    0.00892    0.03331
 37 Mo    0.00000   -0.01897    0.01716
 38 Mo    0.00000   -0.00713    0.00111
 39 O     0.00206   -0.00129    0.01017
 40 O    -0.00206   -0.00129    0.01017
 41 O    -0.00000    0.12354   -0.05371
 42 O     0.00000    0.00046    0.00231
 43 Mo    0.00000   -0.01390   -0.02196
 44 Mo    0.00000   -0.05266    0.01887
 45 O     0.07787    0.06693   -0.35243
 46 O    -0.07787    0.06693   -0.35243
 47 O     0.00000   -0.00161   -0.01473
 48 O    -0.00000    0.00384    0.76974
 49 Mo    0.00000   -0.00148   -3.08429
 50 Mo   -0.00000    0.00302    2.36375
 51 O     2.46525    0.00035   -0.43007
 52 O    -2.46525    0.00035   -0.43007
 53 O     0.00000   -0.00150    2.36676
 54 O    -0.00000    0.00524   -3.02623
 55 Mo   -0.00000    0.00312    0.38441
 56 Mo   -0.00000    0.00430   -0.58095
 57 O     2.61195    0.00287   -0.24412
 58 O    -2.61195    0.00287   -0.24412
 59 O     0.00000   -0.06137    2.31978
 60 O     0.00000   -0.01345    0.00282
 61 Mo    0.00000   -0.04171    0.00763
 62 Mo    0.00000   -0.03437   -0.00250
 63 O     0.00352   -0.01348    0.00141
 64 O    -0.00352   -0.01348    0.00141
 65 O     0.00000   -0.00758   -0.01184
 66 O    -0.00000    0.00758    0.01250
 67 Mo   -0.00000    0.00267    0.06630
 68 Mo    0.00000   -0.09124    0.10627
 69 O     0.00827    0.04793   -0.03445
 70 O    -0.00827    0.04793   -0.03445
 71 O     0.00000   -0.05555   -0.05421
 72 N    -0.00000    0.18302    0.28344
 73 N     0.00000   -0.35716    0.61131

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    2.006835   24.621235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.949054   25.223274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:47:32  -3.28   +inf  -629.379711    3      1      
iter:   2  03:49:55  -4.14  -3.80  -629.378096    3      1      
iter:   3  03:52:19  -4.69  -3.57  -629.381664    2      1      
iter:   4  03:54:42  -5.08  -3.56  -629.378505    3      1      
iter:   5  03:57:02  -5.02  -3.66  -629.379436    3      1      
iter:   6  03:59:21  -5.18  -3.89  -629.378447    2      1      
iter:   7  04:01:41  -5.83  -4.44  -629.378631    2      1      
iter:   8  04:04:01  -6.08  -4.37  -629.378117    2      1      
iter:   9  04:06:20  -5.98  -4.18  -629.378284    3      1      
iter:  10  04:08:39  -6.38  -4.35  -629.378562    2      1      
iter:  11  04:10:58  -6.70  -4.61  -629.378319    2      1      
iter:  12  04:13:17  -6.76  -4.48  -629.378451    2      1      
iter:  13  04:15:35  -6.91  -5.04  -629.378510    2      1      
iter:  14  04:17:44  -7.39  -4.99  -629.378414    2      1      
iter:  15  04:19:54  -7.63  -5.06  -629.378487    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243680, -43.630451, -0.018970) |e|*Ang

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

Kinetic:       +213.377590
Potential:     -419.784499
External:        +0.000000
XC:            -434.770654
Entropy (-ST):   -1.310031
Local:          +12.454093
--------------------------
Free energy:   -630.033503
Extrapolated:  -629.378487

Fermi level: -4.87839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79857    0.06898
  0   316     -4.75033    0.04832
  0   317     -4.67197    0.02503
  0   318     -4.63133    0.01732

  1   315     -4.98130    0.32744
  1   316     -4.97010    0.31753
  1   317     -4.92317    0.27117
  1   318     -4.89072    0.23591



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.77402
  1 Mo    0.00000   -0.01093   -3.09335
  2 Mo    0.00000   -0.00002    2.36918
  3 O     2.47669    0.00086   -0.42861
  4 O    -2.47669    0.00086   -0.42861
  5 O    -0.00000    0.00303    2.36978
  6 O     0.00000   -0.00083   -3.05871
  7 Mo    0.00000   -0.19201    0.14649
  8 Mo   -0.00000    0.00107   -0.72510
  9 O     2.62330    0.02512   -0.21516
 10 O    -2.62330    0.02512   -0.21516
 11 O    -0.00000    0.00636    2.34184
 12 O    -0.00000    0.01260    0.02967
 13 Mo   -0.00000    0.01241    0.00900
 14 Mo   -0.00000    0.02483   -0.00466
 15 O     0.00979    0.00189    0.01935
 16 O    -0.00979    0.00189    0.01935
 17 O    -0.00000    0.02327   -0.03430
 18 O    -0.00000    0.00737    0.02563
 19 Mo   -0.00000    0.02274    0.07212
 20 Mo    0.00000   -0.07963   -0.28161
 21 O    -0.12554    0.05591    0.13093
 22 O     0.12554    0.05591    0.13093
 23 O     0.00000   -0.04114   -0.02999
 24 O     0.00000   -0.00307    0.76977
 25 Mo   -0.00000    0.00596   -3.09337
 26 Mo    0.00000   -0.00332    2.36164
 27 O     2.47531   -0.00078   -0.42907
 28 O    -2.47531   -0.00078   -0.42907
 29 O    -0.00000    0.00862    2.36750
 30 O     0.00000   -0.00769   -3.02457
 31 Mo   -0.00000    0.20785    0.14500
 32 Mo    0.00000   -0.01166   -0.58566
 33 O     2.62195   -0.01938   -0.21576
 34 O    -2.62195   -0.01938   -0.21576
 35 O    -0.00000    0.06553    2.30751
 36 O    -0.00000    0.00727    0.03484
 37 Mo    0.00000   -0.01484    0.01526
 38 Mo    0.00000   -0.00698    0.00162
 39 O     0.00193   -0.00183    0.01108
 40 O    -0.00193   -0.00183    0.01108
 41 O    -0.00000    0.12379   -0.05153
 42 O     0.00000    0.00012    0.00305
 43 Mo    0.00000   -0.01506   -0.02340
 44 Mo    0.00000   -0.05579    0.00970
 45 O     0.07797    0.06053   -0.34043
 46 O    -0.07797    0.06053   -0.34043
 47 O     0.00000   -0.00327   -0.00865
 48 O    -0.00000    0.00378    0.76930
 49 Mo    0.00000   -0.00162   -3.08536
 50 Mo   -0.00000    0.00303    2.36249
 51 O     2.46471    0.00034   -0.43057
 52 O    -2.46471    0.00034   -0.43057
 53 O     0.00000   -0.00155    2.36675
 54 O    -0.00000    0.00524   -3.02732
 55 Mo   -0.00000    0.00310    0.38372
 56 Mo   -0.00000    0.00447   -0.58192
 57 O     2.61222    0.00282   -0.24418
 58 O    -2.61222    0.00282   -0.24418
 59 O     0.00000   -0.06138    2.32022
 60 O     0.00000   -0.01315    0.00381
 61 Mo    0.00000   -0.04120    0.00833
 62 Mo    0.00000   -0.03462   -0.00217
 63 O     0.00335   -0.01346    0.00185
 64 O    -0.00335   -0.01346    0.00185
 65 O     0.00000   -0.00605   -0.01250
 66 O    -0.00000    0.00809    0.01381
 67 Mo   -0.00000    0.00439    0.06202
 68 Mo    0.00000   -0.09024    0.10934
 69 O     0.00931    0.04676   -0.03110
 70 O    -0.00931    0.04676   -0.03110
 71 O     0.00000   -0.05439   -0.05015
 72 N    -0.00000    0.02284    0.13469
 73 N     0.00000   -0.19195    0.66709

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    2.006452   24.621031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.949247   25.222434    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:55:20  -5.11   +inf  -629.378833    3      1      
iter:   2  04:57:32  -4.52  -3.33  -629.391461    3      1      
iter:   3  04:59:45  -4.78  -3.10  -629.377675    3      1      
iter:   4  05:01:57  -5.37  -3.38  -629.377812    3      1      
iter:   5  05:04:09  -6.07  -4.93  -629.377752    2      1      
iter:   6  05:06:22  -6.54  -5.22  -629.377742    2      1      
iter:   7  05:08:35  -6.89  -5.25  -629.377778    2      1      
iter:   8  05:10:47  -7.29  -5.63  -629.377777    2      1      
iter:   9  05:13:02  -7.59  -5.63  -629.377809    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243671, -43.630074, -0.019316) |e|*Ang

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

Kinetic:       +213.381330
Potential:     -419.787595
External:        +0.000000
XC:            -434.768539
Entropy (-ST):   -1.310088
Local:          +12.452039
--------------------------
Free energy:   -630.032853
Extrapolated:  -629.377809

Fermi level: -4.87861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79867    0.06892
  0   316     -4.75055    0.04832
  0   317     -4.67214    0.02502
  0   318     -4.63122    0.01727

  1   315     -4.98136    0.32731
  1   316     -4.97035    0.31756
  1   317     -4.92338    0.27115
  1   318     -4.89099    0.23596



Forces in eV/Ang:
  0 O    -0.00000    0.00064    0.77423
  1 Mo    0.00000   -0.01095   -3.09244
  2 Mo    0.00000   -0.00002    2.37016
  3 O     2.47693    0.00085   -0.42814
  4 O    -2.47693    0.00085   -0.42814
  5 O    -0.00000    0.00304    2.37039
  6 O     0.00000   -0.00083   -3.05759
  7 Mo    0.00000   -0.19203    0.14633
  8 Mo   -0.00000    0.00107   -0.72504
  9 O     2.62294    0.02511   -0.21528
 10 O    -2.62294    0.02511   -0.21528
 11 O    -0.00000    0.00635    2.34104
 12 O    -0.00000    0.01243    0.02932
 13 Mo   -0.00000    0.01278    0.00814
 14 Mo   -0.00000    0.02483   -0.00554
 15 O     0.00970    0.00186    0.01859
 16 O    -0.00970    0.00186    0.01859
 17 O    -0.00000    0.02378   -0.03572
 18 O    -0.00000    0.00750    0.02546
 19 Mo   -0.00000    0.02275    0.07067
 20 Mo    0.00000   -0.08267   -0.28764
 21 O    -0.12444    0.05507    0.12869
 22 O     0.12444    0.05507    0.12869
 23 O     0.00000   -0.04111   -0.03072
 24 O     0.00000   -0.00308    0.76996
 25 Mo   -0.00000    0.00597   -3.09246
 26 Mo    0.00000   -0.00331    2.36265
 27 O     2.47555   -0.00078   -0.42861
 28 O    -2.47555   -0.00078   -0.42861
 29 O    -0.00000    0.00859    2.36816
 30 O     0.00000   -0.00768   -3.02342
 31 Mo   -0.00000    0.20788    0.14483
 32 Mo    0.00000   -0.01164   -0.58568
 33 O     2.62157   -0.01937   -0.21589
 34 O    -2.62157   -0.01937   -0.21589
 35 O    -0.00000    0.06556    2.30667
 36 O    -0.00000    0.00733    0.03432
 37 Mo    0.00000   -0.01517    0.01405
 38 Mo    0.00000   -0.00708    0.00059
 39 O     0.00183   -0.00180    0.01036
 40 O    -0.00183   -0.00180    0.01036
 41 O    -0.00000    0.12360   -0.05256
 42 O     0.00000    0.00001    0.00262
 43 Mo    0.00000   -0.01484   -0.02468
 44 Mo    0.00000   -0.05502    0.00985
 45 O     0.07862    0.06098   -0.34260
 46 O    -0.07862    0.06098   -0.34260
 47 O     0.00000   -0.00360   -0.00974
 48 O    -0.00000    0.00379    0.76948
 49 Mo    0.00000   -0.00160   -3.08442
 50 Mo   -0.00000    0.00302    2.36350
 51 O     2.46494    0.00035   -0.43011
 52 O    -2.46494    0.00035   -0.43011
 53 O     0.00000   -0.00153    2.36744
 54 O    -0.00000    0.00523   -3.02617
 55 Mo   -0.00000    0.00311    0.38352
 56 Mo   -0.00000    0.00446   -0.58195
 57 O     2.61186    0.00283   -0.24434
 58 O    -2.61186    0.00283   -0.24434
 59 O     0.00000   -0.06141    2.31937
 60 O     0.00000   -0.01305    0.00339
 61 Mo    0.00000   -0.04125    0.00731
 62 Mo    0.00000   -0.03453   -0.00323
 63 O     0.00339   -0.01345    0.00123
 64 O    -0.00339   -0.01345    0.00123
 65 O     0.00000   -0.00616   -0.01331
 66 O    -0.00000    0.00815    0.01309
 67 Mo   -0.00000    0.00411    0.06102
 68 Mo    0.00000   -0.09119    0.10751
 69 O     0.00966    0.04715   -0.03268
 70 O    -0.00966    0.04715   -0.03268
 71 O     0.00000   -0.05398   -0.05089
 72 N    -0.00000    0.03565    0.15522
 73 N     0.00000   -0.22390    0.66988

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    2.000440   24.616582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.947985   25.212229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:43:38  -3.47   +inf  -629.371032    3      1      
iter:   2  05:46:03  -3.77  -3.22  -629.545621    3      1      
iter:   3  05:48:25  -4.02  -2.51  -629.369944    3      1      
iter:   4  05:50:47  -4.69  -4.09  -629.369669    3      1      
iter:   5  05:53:05  -4.89  -3.96  -629.369360    3      1      
iter:   6  05:55:25  -5.23  -4.08  -629.369748    2      1      
iter:   7  05:57:46  -5.82  -4.54  -629.369841    2      1      
iter:   8  06:00:05  -6.11  -4.61  -629.370011    2      1      
iter:   9  06:02:24  -6.08  -4.56  -629.369515    2      1      
iter:  10  06:04:43  -6.47  -4.28  -629.369847    2      1      
iter:  11  06:07:03  -7.03  -4.64  -629.369941    2      1      
iter:  12  06:09:23  -7.22  -4.67  -629.369762    2      1      
iter:  13  06:11:40  -7.27  -4.91  -629.369851    2      1      
iter:  14  06:13:57  -7.49  -5.02  -629.369825    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243678, -43.626836, -0.023952) |e|*Ang

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

Kinetic:       +213.356336
Potential:     -419.760180
External:        +0.000000
XC:            -434.761951
Entropy (-ST):   -1.310835
Local:          +12.451389
--------------------------
Free energy:   -630.025242
Extrapolated:  -629.369825

Fermi level: -4.88311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80306    0.06887
  0   316     -4.75513    0.04835
  0   317     -4.67658    0.02500
  0   318     -4.63568    0.01726

  1   315     -4.98587    0.32731
  1   316     -4.97452    0.31726
  1   317     -4.92770    0.27096
  1   318     -4.89551    0.23599



Forces in eV/Ang:
  0 O    -0.00000    0.00066    0.77439
  1 Mo    0.00000   -0.01115   -3.09274
  2 Mo    0.00000   -0.00005    2.36994
  3 O     2.47696    0.00087   -0.42826
  4 O    -2.47696    0.00087   -0.42826
  5 O    -0.00000    0.00309    2.36946
  6 O     0.00000   -0.00087   -3.05741
  7 Mo    0.00000   -0.19207    0.14747
  8 Mo   -0.00000    0.00107   -0.72387
  9 O     2.62287    0.02501   -0.21508
 10 O    -2.62287    0.02501   -0.21508
 11 O    -0.00000    0.00637    2.34157
 12 O    -0.00000    0.01184    0.02921
 13 Mo   -0.00000    0.01603    0.01197
 14 Mo   -0.00000    0.02460   -0.00500
 15 O     0.00953    0.00162    0.01844
 16 O    -0.00953    0.00162    0.01844
 17 O    -0.00000    0.03023   -0.04978
 18 O    -0.00000    0.00759    0.02628
 19 Mo   -0.00000    0.02324    0.07175
 20 Mo    0.00000   -0.11452   -0.29264
 21 O    -0.12344    0.05224    0.12538
 22 O     0.12344    0.05224    0.12538
 23 O     0.00000   -0.04122   -0.03391
 24 O     0.00000   -0.00312    0.77009
 25 Mo   -0.00000    0.00605   -3.09279
 26 Mo    0.00000   -0.00331    2.36238
 27 O     2.47556   -0.00080   -0.42874
 28 O    -2.47556   -0.00080   -0.42874
 29 O    -0.00000    0.00849    2.36734
 30 O     0.00000   -0.00777   -3.02329
 31 Mo   -0.00000    0.20796    0.14591
 32 Mo    0.00000   -0.01161   -0.58455
 33 O     2.62140   -0.01931   -0.21575
 34 O    -2.62140   -0.01931   -0.21575
 35 O    -0.00000    0.06546    2.30748
 36 O    -0.00000    0.00863    0.03385
 37 Mo    0.00000   -0.01742    0.01564
 38 Mo    0.00000   -0.00706    0.00100
 39 O     0.00204   -0.00141    0.01039
 40 O    -0.00204   -0.00141    0.01039
 41 O    -0.00000    0.12289   -0.05374
 42 O     0.00000    0.00019    0.00296
 43 Mo    0.00000   -0.01451   -0.02359
 44 Mo    0.00000   -0.05022    0.01665
 45 O     0.07525    0.06367   -0.34936
 46 O    -0.07525    0.06367   -0.34936
 47 O     0.00000   -0.00255   -0.01352
 48 O    -0.00000    0.00382    0.76949
 49 Mo    0.00000   -0.00146   -3.08473
 50 Mo   -0.00000    0.00305    2.36324
 51 O     2.46500    0.00035   -0.43023
 52 O    -2.46500    0.00035   -0.43023
 53 O     0.00000   -0.00149    2.36683
 54 O    -0.00000    0.00528   -3.02609
 55 Mo   -0.00000    0.00312    0.38464
 56 Mo   -0.00000    0.00436   -0.58126
 57 O     2.61198    0.00289   -0.24416
 58 O    -2.61198    0.00289   -0.24416
 59 O     0.00000   -0.06133    2.32011
 60 O     0.00000   -0.01318    0.00327
 61 Mo    0.00000   -0.04232    0.00820
 62 Mo    0.00000   -0.03442   -0.00241
 63 O     0.00327   -0.01349    0.00138
 64 O    -0.00327   -0.01349    0.00138
 65 O     0.00000   -0.00732   -0.01217
 66 O    -0.00000    0.00789    0.01305
 67 Mo   -0.00000    0.00325    0.06350
 68 Mo    0.00000   -0.09096    0.10541
 69 O     0.00866    0.04784   -0.03443
 70 O    -0.00866    0.04784   -0.03443
 71 O     0.00000   -0.05493   -0.05345
 72 N    -0.00000    0.10350    0.22620
 73 N     0.00000   -0.27953    0.64131

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    1.980956   24.601889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.943561   25.178973    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:42:26  -2.45   +inf  -629.352195    3      1      
iter:   2  06:44:50  -3.08  -2.98  -629.767843    3      1      
iter:   3  06:47:13  -3.50  -2.30  -629.342670    3      1      
iter:   4  06:49:34  -3.98  -3.50  -629.344392    3      1      
iter:   5  06:51:53  -4.04  -3.47  -629.341854    3      1      
iter:   6  06:54:13  -4.41  -3.63  -629.342438    3      1      
iter:   7  06:56:33  -5.05  -4.03  -629.342657    2      1      
iter:   8  06:58:52  -4.97  -4.06  -629.341591    3      1      
iter:   9  07:01:09  -5.33  -3.51  -629.343882    2      1      
iter:  10  07:03:18  -5.49  -3.79  -629.342273    3      1      
iter:  11  07:05:28  -5.93  -4.47  -629.342107    2      1      
iter:  12  07:07:37  -6.20  -4.40  -629.342242    2      1      
iter:  13  07:09:47  -6.47  -4.43  -629.342432    2      1      
iter:  14  07:12:01  -6.77  -4.44  -629.342086    2      1      
iter:  15  07:14:21  -6.92  -4.51  -629.342331    2      1      
iter:  16  07:16:42  -6.82  -4.87  -629.342226    2      1      
iter:  17  07:19:03  -7.24  -4.92  -629.342201    2      1      
iter:  18  07:21:20  -7.44  -4.90  -629.342283    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243729, -43.616616, -0.039850) |e|*Ang

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

Kinetic:       +213.215932
Potential:     -419.611967
External:        +0.000000
XC:            -434.738644
Entropy (-ST):   -1.313246
Local:          +12.449019
--------------------------
Free energy:   -629.998906
Extrapolated:  -629.342283

Fermi level: -4.89820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81789    0.06875
  0   316     -4.77024    0.04836
  0   317     -4.69144    0.02495
  0   318     -4.65076    0.01726

  1   315     -5.00094    0.32729
  1   316     -4.98858    0.31632
  1   317     -4.94220    0.27034
  1   318     -4.91057    0.23594



Forces in eV/Ang:
  0 O    -0.00000    0.00075    0.77541
  1 Mo    0.00000   -0.01187   -3.09230
  2 Mo    0.00000   -0.00012    2.37049
  3 O     2.47697    0.00083   -0.42806
  4 O    -2.47697    0.00083   -0.42806
  5 O    -0.00000    0.00323    2.36769
  6 O     0.00000   -0.00099   -3.05816
  7 Mo    0.00000   -0.19190    0.14671
  8 Mo   -0.00000    0.00116   -0.72141
  9 O     2.62235    0.02472   -0.21524
 10 O    -2.62235    0.02472   -0.21524
 11 O    -0.00000    0.00645    2.34055
 12 O    -0.00000    0.00980    0.02692
 13 Mo   -0.00000    0.02624    0.02222
 14 Mo   -0.00000    0.02376   -0.00436
 15 O     0.00945    0.00082    0.01752
 16 O    -0.00945    0.00082    0.01752
 17 O    -0.00000    0.05216   -0.10409
 18 O    -0.00000    0.00769    0.02745
 19 Mo   -0.00000    0.02385    0.07902
 20 Mo    0.00000   -0.21836   -0.29399
 21 O    -0.12216    0.04449    0.11878
 22 O     0.12216    0.04449    0.11878
 23 O     0.00000   -0.04145   -0.04355
 24 O     0.00000   -0.00322    0.77110
 25 Mo   -0.00000    0.00631   -3.09247
 26 Mo    0.00000   -0.00321    2.36277
 27 O     2.47549   -0.00075   -0.42861
 28 O    -2.47549   -0.00075   -0.42861
 29 O    -0.00000    0.00831    2.36598
 30 O     0.00000   -0.00783   -3.02398
 31 Mo   -0.00000    0.20797    0.14506
 32 Mo    0.00000   -0.01157   -0.58228
 33 O     2.62051   -0.01912   -0.21613
 34 O    -2.62051   -0.01912   -0.21613
 35 O    -0.00000    0.06542    2.30723
 36 O    -0.00000    0.01333    0.03083
 37 Mo    0.00000   -0.02415    0.01841
 38 Mo    0.00000   -0.00671    0.00037
 39 O     0.00351   -0.00018    0.00994
 40 O    -0.00351   -0.00018    0.00994
 41 O    -0.00000    0.11943   -0.06433
 42 O     0.00000    0.00058    0.00180
 43 Mo    0.00000   -0.01155   -0.01435
 44 Mo    0.00000   -0.03550    0.05805
 45 O     0.06351    0.07218   -0.36903
 46 O    -0.06351    0.07218   -0.36903
 47 O     0.00000   -0.00010   -0.02157
 48 O    -0.00000    0.00387    0.77008
 49 Mo    0.00000   -0.00097   -3.08434
 50 Mo   -0.00000    0.00301    2.36363
 51 O     2.46499    0.00036   -0.43006
 52 O    -2.46499    0.00036   -0.43006
 53 O     0.00000   -0.00146    2.36624
 54 O    -0.00000    0.00525   -3.02694
 55 Mo   -0.00000    0.00314    0.38368
 56 Mo   -0.00000    0.00401   -0.58042
 57 O     2.61200    0.00308   -0.24434
 58 O    -2.61200    0.00308   -0.24434
 59 O     0.00000   -0.06139    2.31955
 60 O     0.00000   -0.01360    0.00172
 61 Mo    0.00000   -0.04580    0.00810
 62 Mo    0.00000   -0.03421   -0.00161
 63 O     0.00352   -0.01368    0.00139
 64 O    -0.00352   -0.01368    0.00139
 65 O     0.00000   -0.01041   -0.01255
 66 O    -0.00000    0.00760    0.01015
 67 Mo    0.00000   -0.00115    0.07850
 68 Mo    0.00000   -0.08708    0.10832
 69 O     0.00469    0.04915   -0.03703
 70 O    -0.00469    0.04915   -0.03703
 71 O     0.00000   -0.05740   -0.05911
 72 N    -0.00000    0.43493    0.30180
 73 N     0.00000   -0.48229    0.47924

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    1.996090   24.611974    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.946265   25.203943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:02:35  -2.70   +inf  -629.365220    3      1      
iter:   2  08:05:00  -3.43  -3.30  -629.469416    3      1      
iter:   3  08:07:24  -3.87  -2.62  -629.363757    3      1      
iter:   4  08:09:46  -4.27  -3.57  -629.365171    3      1      
iter:   5  08:12:07  -4.39  -3.61  -629.364300    3      1      
iter:   6  08:14:25  -4.52  -3.76  -629.363215    3      1      
iter:   7  08:16:45  -5.14  -4.17  -629.363462    2      1      
iter:   8  08:19:06  -5.26  -4.14  -629.362681    2      1      
iter:   9  08:21:26  -5.48  -3.96  -629.363284    2      1      
iter:  10  08:23:44  -5.88  -4.32  -629.363063    2      1      
iter:  11  08:26:04  -6.12  -4.44  -629.363070    2      1      
iter:  12  08:28:22  -6.31  -4.53  -629.363335    2      1      
iter:  13  08:30:34  -6.84  -4.45  -629.363140    2      1      
iter:  14  08:32:43  -6.98  -4.80  -629.363210    2      1      
iter:  15  08:34:53  -7.02  -4.97  -629.363268    2      1      
iter:  16  08:37:00  -7.16  -4.91  -629.363025    2      1      
iter:  17  08:39:09  -7.57  -4.57  -629.363174    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243711, -43.624572, -0.028002) |e|*Ang

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

Kinetic:       +213.393728
Potential:     -419.782528
External:        +0.000000
XC:            -434.773409
Entropy (-ST):   -1.311413
Local:          +12.454741
--------------------------
Free energy:   -630.018881
Extrapolated:  -629.363174

Fermi level: -4.88675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80658    0.06881
  0   316     -4.75898    0.04843
  0   317     -4.68023    0.02501
  0   318     -4.63949    0.01729

  1   315     -4.98968    0.32746
  1   316     -4.97782    0.31695
  1   317     -4.93116    0.27076
  1   318     -4.89927    0.23611



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77426
  1 Mo    0.00000   -0.01131   -3.09266
  2 Mo    0.00000   -0.00006    2.37025
  3 O     2.47716    0.00084   -0.42824
  4 O    -2.47716    0.00084   -0.42824
  5 O    -0.00000    0.00311    2.36890
  6 O     0.00000   -0.00089   -3.05829
  7 Mo    0.00000   -0.19199    0.14709
  8 Mo   -0.00000    0.00111   -0.72308
  9 O     2.62296    0.02492   -0.21510
 10 O    -2.62296    0.02492   -0.21510
 11 O    -0.00000    0.00638    2.34121
 12 O    -0.00000    0.01156    0.02876
 13 Mo   -0.00000    0.01872    0.01502
 14 Mo   -0.00000    0.02447   -0.00415
 15 O     0.00960    0.00144    0.01869
 16 O    -0.00960    0.00144    0.01869
 17 O    -0.00000    0.03415   -0.06292
 18 O    -0.00000    0.00759    0.02677
 19 Mo   -0.00000    0.02303    0.07379
 20 Mo    0.00000   -0.13625   -0.28999
 21 O    -0.12305    0.05066    0.12437
 22 O     0.12305    0.05066    0.12437
 23 O     0.00000   -0.04085   -0.03421
 24 O     0.00000   -0.00314    0.76997
 25 Mo   -0.00000    0.00611   -3.09273
 26 Mo    0.00000   -0.00326    2.36266
 27 O     2.47574   -0.00077   -0.42874
 28 O    -2.47574   -0.00077   -0.42874
 29 O    -0.00000    0.00849    2.36692
 30 O     0.00000   -0.00777   -3.02410
 31 Mo   -0.00000    0.20791    0.14553
 32 Mo    0.00000   -0.01161   -0.58384
 33 O     2.62143   -0.01924   -0.21582
 34 O    -2.62143   -0.01924   -0.21582
 35 O    -0.00000    0.06548    2.30725
 36 O    -0.00000    0.00983    0.03311
 37 Mo    0.00000   -0.01959    0.01771
 38 Mo    0.00000   -0.00712    0.00159
 39 O     0.00236   -0.00116    0.01069
 40 O    -0.00236   -0.00116    0.01069
 41 O    -0.00000    0.12285   -0.05467
 42 O     0.00000    0.00009    0.00263
 43 Mo    0.00000   -0.01364   -0.02061
 44 Mo    0.00000   -0.04708    0.02366
 45 O     0.07433    0.06626   -0.35447
 46 O    -0.07433    0.06626   -0.35447
 47 O     0.00000   -0.00234   -0.01344
 48 O    -0.00000    0.00383    0.76929
 49 Mo    0.00000   -0.00137   -3.08466
 50 Mo   -0.00000    0.00302    2.36351
 51 O     2.46517    0.00036   -0.43021
 52 O    -2.46517    0.00036   -0.43021
 53 O     0.00000   -0.00150    2.36653
 54 O    -0.00000    0.00526   -3.02692
 55 Mo   -0.00000    0.00313    0.38414
 56 Mo   -0.00000    0.00426   -0.58075
 57 O     2.61218    0.00293   -0.24419
 58 O    -2.61218    0.00293   -0.24419
 59 O     0.00000   -0.06137    2.31983
 60 O     0.00000   -0.01353    0.00268
 61 Mo    0.00000   -0.04280    0.00853
 62 Mo    0.00000   -0.03426   -0.00154
 63 O     0.00329   -0.01351    0.00168
 64 O    -0.00329   -0.01351    0.00168
 65 O     0.00000   -0.00789   -0.01098
 66 O    -0.00000    0.00803    0.01240
 67 Mo   -0.00000    0.00224    0.06798
 68 Mo    0.00000   -0.08947    0.10588
 69 O     0.00734    0.04804   -0.03485
 70 O    -0.00734    0.04804   -0.03485
 71 O     0.00000   -0.05556   -0.05353
 72 N    -0.00000    0.11983    0.23644
 73 N     0.00000   -0.23199    0.64825

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    1.996074   24.611322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.946489   25.203125    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:11:27  -5.20   +inf  -629.372197    3      1      
iter:   2  09:13:50  -3.92  -3.21  -629.502823    3      1      
iter:   3  09:16:14  -4.10  -2.49  -629.362899    3      1      
iter:   4  09:18:36  -4.74  -3.81  -629.362498    3      1      
iter:   5  09:20:55  -5.25  -4.71  -629.362498    2      1      
iter:   6  09:23:14  -5.65  -4.91  -629.362410    2      1      
iter:   7  09:25:35  -6.00  -5.04  -629.362459    2      1      
iter:   8  09:27:53  -6.35  -5.28  -629.362423    2      1      
iter:   9  09:30:13  -6.62  -5.19  -629.362481    2      1      
iter:  10  09:32:32  -6.98  -5.23  -629.362453    2      1      
iter:  11  09:34:49  -7.22  -5.36  -629.362461    2      1      
iter:  12  09:37:07  -7.49  -5.49  -629.362455    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243705, -43.624332, -0.028171) |e|*Ang

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

Kinetic:       +213.391860
Potential:     -419.777666
External:        +0.000000
XC:            -434.773058
Entropy (-ST):   -1.311397
Local:          +12.452107
--------------------------
Free energy:   -630.018154
Extrapolated:  -629.362455

Fermi level: -4.88693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80680    0.06884
  0   316     -4.75899    0.04837
  0   317     -4.68037    0.02500
  0   318     -4.63954    0.01727

  1   315     -4.98973    0.32735
  1   316     -4.97809    0.31703
  1   317     -4.93136    0.27080
  1   318     -4.89938    0.23604



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77468
  1 Mo    0.00000   -0.01132   -3.09241
  2 Mo    0.00000   -0.00006    2.37032
  3 O     2.47697    0.00085   -0.42824
  4 O    -2.47697    0.00085   -0.42824
  5 O    -0.00000    0.00312    2.36902
  6 O     0.00000   -0.00089   -3.05817
  7 Mo    0.00000   -0.19197    0.14659
  8 Mo   -0.00000    0.00112   -0.72353
  9 O     2.62271    0.02495   -0.21522
 10 O    -2.62271    0.02495   -0.21522
 11 O    -0.00000    0.00639    2.34095
 12 O    -0.00000    0.01143    0.02841
 13 Mo   -0.00000    0.01872    0.01413
 14 Mo   -0.00000    0.02444   -0.00504
 15 O     0.00965    0.00145    0.01837
 16 O    -0.00965    0.00145    0.01837
 17 O    -0.00000    0.03494   -0.06640
 18 O    -0.00000    0.00762    0.02654
 19 Mo   -0.00000    0.02279    0.07385
 20 Mo    0.00000   -0.13836   -0.29068
 21 O    -0.12292    0.05021    0.12400
 22 O     0.12292    0.05021    0.12400
 23 O     0.00000   -0.04115   -0.03523
 24 O     0.00000   -0.00315    0.77037
 25 Mo   -0.00000    0.00613   -3.09248
 26 Mo    0.00000   -0.00327    2.36273
 27 O     2.47554   -0.00078   -0.42874
 28 O    -2.47554   -0.00078   -0.42874
 29 O    -0.00000    0.00847    2.36705
 30 O     0.00000   -0.00773   -3.02395
 31 Mo   -0.00000    0.20791    0.14503
 32 Mo    0.00000   -0.01160   -0.58423
 33 O     2.62117   -0.01925   -0.21594
 34 O    -2.62117   -0.01925   -0.21594
 35 O    -0.00000    0.06549    2.30692
 36 O    -0.00000    0.00997    0.03294
 37 Mo    0.00000   -0.01959    0.01661
 38 Mo    0.00000   -0.00693    0.00071
 39 O     0.00248   -0.00115    0.01040
 40 O    -0.00248   -0.00115    0.01040
 41 O    -0.00000    0.12290   -0.05671
 42 O     0.00000    0.00036    0.00240
 43 Mo    0.00000   -0.01318   -0.02091
 44 Mo    0.00000   -0.04754    0.02682
 45 O     0.07419    0.06659   -0.35585
 46 O    -0.07419    0.06659   -0.35585
 47 O     0.00000   -0.00211   -0.01466
 48 O    -0.00000    0.00384    0.76969
 49 Mo    0.00000   -0.00137   -3.08439
 50 Mo   -0.00000    0.00302    2.36358
 51 O     2.46499    0.00035   -0.43021
 52 O    -2.46499    0.00035   -0.43021
 53 O     0.00000   -0.00149    2.36667
 54 O    -0.00000    0.00521   -3.02678
 55 Mo   -0.00000    0.00312    0.38368
 56 Mo   -0.00000    0.00423   -0.58110
 57 O     2.61196    0.00292   -0.24428
 58 O    -2.61196    0.00292   -0.24428
 59 O     0.00000   -0.06139    2.31947
 60 O     0.00000   -0.01351    0.00261
 61 Mo    0.00000   -0.04281    0.00756
 62 Mo    0.00000   -0.03445   -0.00239
 63 O     0.00349   -0.01352    0.00156
 64 O    -0.00349   -0.01352    0.00156
 65 O     0.00000   -0.00805   -0.01230
 66 O    -0.00000    0.00777    0.01209
 67 Mo    0.00000    0.00201    0.06824
 68 Mo    0.00000   -0.08974    0.10740
 69 O     0.00763    0.04814   -0.03491
 70 O    -0.00763    0.04814   -0.03491
 71 O     0.00000   -0.05553   -0.05434
 72 N    -0.00000    0.13755    0.22533
 73 N     0.00000   -0.23051    0.63412

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    1.995403   24.592813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.950535   25.180191    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:56:43  -2.80   +inf  -629.348711    3      1      
iter:   2  09:59:07  -3.39  -3.07  -629.637047    3      1      
iter:   3  10:01:28  -3.77  -2.38  -629.342301    3      1      
iter:   4  10:03:47  -4.37  -3.53  -629.343028    3      1      
iter:   5  10:06:07  -4.84  -3.78  -629.342531    3      1      
iter:   6  10:08:28  -4.68  -3.96  -629.342061    3      1      
iter:   7  10:10:47  -5.10  -4.13  -629.342362    3      1      
iter:   8  10:13:06  -5.31  -4.16  -629.341846    2      1      
iter:   9  10:15:25  -5.73  -4.27  -629.342662    2      1      
iter:  10  10:17:44  -6.06  -4.09  -629.341961    2      1      
iter:  11  10:20:04  -6.46  -4.34  -629.342080    2      1      
iter:  12  10:22:24  -6.75  -4.58  -629.342004    2      1      
iter:  13  10:24:45  -6.85  -4.67  -629.342094    2      1      
iter:  14  10:27:05  -6.78  -4.71  -629.342094    2      1      
iter:  15  10:29:26  -7.21  -4.85  -629.342079    2      1      
iter:  16  10:31:46  -7.48  -5.05  -629.342102    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243759, -43.615949, -0.041422) |e|*Ang

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

Kinetic:       +213.460005
Potential:     -419.797394
External:        +0.000000
XC:            -434.796104
Entropy (-ST):   -1.312511
Local:          +12.447646
--------------------------
Free energy:   -629.998357
Extrapolated:  -629.342102

Fermi level: -4.89976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81956    0.06880
  0   316     -4.77170    0.04832
  0   317     -4.69300    0.02495
  0   318     -4.65231    0.01726

  1   315     -5.00245    0.32726
  1   316     -4.99073    0.31686
  1   317     -4.94389    0.27048
  1   318     -4.91222    0.23606



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.77567
  1 Mo    0.00000   -0.01164   -3.09250
  2 Mo    0.00000   -0.00008    2.37052
  3 O     2.47653    0.00085   -0.42812
  4 O    -2.47653    0.00085   -0.42812
  5 O    -0.00000    0.00308    2.36782
  6 O     0.00000   -0.00093   -3.05830
  7 Mo    0.00000   -0.19196    0.14643
  8 Mo   -0.00000    0.00134   -0.72220
  9 O     2.62226    0.02486   -0.21533
 10 O    -2.62226    0.02486   -0.21533
 11 O    -0.00000    0.00637    2.34109
 12 O    -0.00000    0.01105    0.02747
 13 Mo   -0.00000    0.02492    0.01924
 14 Mo   -0.00000    0.02431   -0.00476
 15 O     0.00957    0.00086    0.01736
 16 O    -0.00957    0.00086    0.01736
 17 O    -0.00000    0.04016   -0.11015
 18 O    -0.00000    0.00762    0.02707
 19 Mo   -0.00000    0.02297    0.07790
 20 Mo    0.00000   -0.16698   -0.28397
 21 O    -0.11783    0.04228    0.11718
 22 O     0.11783    0.04228    0.11718
 23 O     0.00000   -0.04089   -0.04240
 24 O     0.00000   -0.00323    0.77122
 25 Mo   -0.00000    0.00642   -3.09265
 26 Mo    0.00000   -0.00327    2.36284
 27 O     2.47509   -0.00079   -0.42864
 28 O    -2.47509   -0.00079   -0.42864
 29 O    -0.00000    0.00840    2.36650
 30 O     0.00000   -0.00781   -3.02413
 31 Mo   -0.00000    0.20793    0.14478
 32 Mo    0.00000   -0.01153   -0.58348
 33 O     2.62076   -0.01911   -0.21606
 34 O    -2.62076   -0.01911   -0.21606
 35 O    -0.00000    0.06543    2.30746
 36 O    -0.00000    0.01251    0.03182
 37 Mo    0.00000   -0.02706    0.02372
 38 Mo    0.00000   -0.00691    0.00064
 39 O     0.00300   -0.00036    0.00930
 40 O    -0.00300   -0.00036    0.00930
 41 O    -0.00000    0.12706   -0.06523
 42 O     0.00000    0.00118    0.00115
 43 Mo    0.00000   -0.01122   -0.01609
 44 Mo    0.00000   -0.05066    0.05605
 45 O     0.08060    0.07699   -0.38252
 46 O    -0.08060    0.07699   -0.38252
 47 O     0.00000   -0.00001   -0.02165
 48 O    -0.00000    0.00392    0.77050
 49 Mo    0.00000   -0.00136   -3.08448
 50 Mo   -0.00000    0.00303    2.36367
 51 O     2.46456    0.00037   -0.43012
 52 O    -2.46456    0.00037   -0.43012
 53 O     0.00000   -0.00134    2.36606
 54 O    -0.00000    0.00526   -3.02698
 55 Mo   -0.00000    0.00317    0.38336
 56 Mo   -0.00000    0.00379   -0.57981
 57 O     2.61204    0.00293   -0.24444
 58 O    -2.61204    0.00293   -0.24444
 59 O     0.00000   -0.06135    2.31995
 60 O     0.00000   -0.01477    0.00076
 61 Mo    0.00000   -0.04266    0.00627
 62 Mo    0.00000   -0.03452   -0.00200
 63 O     0.00365   -0.01347    0.00129
 64 O    -0.00365   -0.01347    0.00129
 65 O     0.00000   -0.00969   -0.00958
 66 O    -0.00000    0.00737    0.01001
 67 Mo    0.00000   -0.00086    0.07879
 68 Mo    0.00000   -0.09198    0.11048
 69 O     0.00678    0.05035   -0.03879
 70 O    -0.00678    0.05035   -0.03879
 71 O     0.00000   -0.05811   -0.05997
 72 N    -0.00000    0.23802    0.37108
 73 N     0.00000   -0.32413    0.54945

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    2.000773   24.607760    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.951088   25.198573    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:01:55  -2.96   +inf  -629.362568    3      1      
iter:   2  11:04:07  -3.48  -3.13  -629.612859    3      1      
iter:   3  11:06:22  -3.87  -2.42  -629.359257    3      1      
iter:   4  11:08:40  -4.51  -3.84  -629.359101    3      1      
iter:   5  11:11:02  -4.68  -3.80  -629.358976    2      1      
iter:   6  11:13:21  -4.81  -3.86  -629.358573    3      1      
iter:   7  11:15:40  -5.43  -4.04  -629.358618    2      1      
iter:   8  11:18:00  -5.28  -4.13  -629.357714    3      1      
iter:   9  11:20:20  -5.86  -3.86  -629.358805    2      1      
iter:  10  11:22:38  -6.01  -4.15  -629.358249    2      1      
iter:  11  11:24:57  -6.09  -4.40  -629.358232    2      1      
iter:  12  11:27:17  -6.48  -4.68  -629.358291    2      1      
iter:  13  11:29:36  -6.72  -4.71  -629.358444    2      1      
iter:  14  11:31:56  -7.09  -4.61  -629.358269    2      1      
iter:  15  11:34:16  -7.24  -4.73  -629.358499    2      1      
iter:  16  11:36:34  -7.24  -4.69  -629.358337    2      1      
iter:  17  11:38:53  -7.66  -5.21  -629.358325    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243739, -43.623573, -0.029203) |e|*Ang

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

Kinetic:       +213.526560
Potential:     -419.879064
External:        +0.000000
XC:            -434.803590
Entropy (-ST):   -1.311426
Local:          +12.453483
--------------------------
Free energy:   -630.014038
Extrapolated:  -629.358325

Fermi level: -4.88805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80793    0.06884
  0   316     -4.76021    0.04840
  0   317     -4.68150    0.02500
  0   318     -4.64074    0.01728

  1   315     -4.99092    0.32741
  1   316     -4.97922    0.31704
  1   317     -4.93246    0.27076
  1   318     -4.90058    0.23612



Forces in eV/Ang:
  0 O    -0.00000    0.00066    0.77443
  1 Mo    0.00000   -0.01132   -3.09296
  2 Mo    0.00000   -0.00005    2.36989
  3 O     2.47713    0.00086   -0.42828
  4 O    -2.47713    0.00086   -0.42828
  5 O    -0.00000    0.00308    2.36908
  6 O     0.00000   -0.00088   -3.05784
  7 Mo    0.00000   -0.19200    0.14732
  8 Mo   -0.00000    0.00119   -0.72302
  9 O     2.62275    0.02497   -0.21505
 10 O    -2.62275    0.02497   -0.21505
 11 O    -0.00000    0.00638    2.34124
 12 O    -0.00000    0.01164    0.02860
 13 Mo   -0.00000    0.01895    0.01447
 14 Mo   -0.00000    0.02458   -0.00475
 15 O     0.00965    0.00137    0.01844
 16 O    -0.00965    0.00137    0.01844
 17 O    -0.00000    0.03253   -0.06751
 18 O    -0.00000    0.00769    0.02664
 19 Mo   -0.00000    0.02292    0.07482
 20 Mo    0.00000   -0.13365   -0.29222
 21 O    -0.12237    0.04978    0.12396
 22 O     0.12237    0.04978    0.12396
 23 O     0.00000   -0.04113   -0.03383
 24 O     0.00000   -0.00315    0.77008
 25 Mo   -0.00000    0.00619   -3.09304
 26 Mo    0.00000   -0.00328    2.36231
 27 O     2.47572   -0.00078   -0.42878
 28 O    -2.47572   -0.00078   -0.42878
 29 O    -0.00000    0.00848    2.36723
 30 O     0.00000   -0.00779   -3.02365
 31 Mo   -0.00000    0.20793    0.14575
 32 Mo    0.00000   -0.01159   -0.58388
 33 O     2.62129   -0.01924   -0.21575
 34 O    -2.62129   -0.01924   -0.21575
 35 O    -0.00000    0.06546    2.30740
 36 O    -0.00000    0.01001    0.03312
 37 Mo    0.00000   -0.02065    0.01880
 38 Mo    0.00000   -0.00718    0.00101
 39 O     0.00241   -0.00109    0.01042
 40 O    -0.00241   -0.00109    0.01042
 41 O    -0.00000    0.12475   -0.05628
 42 O     0.00000    0.00023    0.00243
 43 Mo    0.00000   -0.01334   -0.02080
 44 Mo    0.00000   -0.04793    0.02576
 45 O     0.07979    0.06761   -0.36383
 46 O    -0.07979    0.06761   -0.36383
 47 O     0.00000   -0.00218   -0.01347
 48 O    -0.00000    0.00385    0.76946
 49 Mo    0.00000   -0.00145   -3.08495
 50 Mo   -0.00000    0.00302    2.36315
 51 O     2.46516    0.00035   -0.43026
 52 O    -2.46516    0.00035   -0.43026
 53 O     0.00000   -0.00146    2.36670
 54 O    -0.00000    0.00527   -3.02647
 55 Mo   -0.00000    0.00314    0.38438
 56 Mo   -0.00000    0.00414   -0.58030
 57 O     2.61210    0.00289   -0.24413
 58 O    -2.61210    0.00289   -0.24413
 59 O     0.00000   -0.06136    2.31997
 60 O     0.00000   -0.01386    0.00219
 61 Mo    0.00000   -0.04231    0.00770
 62 Mo    0.00000   -0.03437   -0.00213
 63 O     0.00341   -0.01348    0.00156
 64 O    -0.00341   -0.01348    0.00156
 65 O     0.00000   -0.00793   -0.01066
 66 O    -0.00000    0.00794    0.01204
 67 Mo   -0.00000    0.00217    0.06965
 68 Mo    0.00000   -0.09038    0.10767
 69 O     0.00783    0.04893   -0.03596
 70 O    -0.00783    0.04893   -0.03596
 71 O     0.00000   -0.05577   -0.05372
 72 N    -0.00000    0.05683    0.16828
 73 N     0.00000   -0.15699    0.67232

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    2.000991   24.612292    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.950986   25.203113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:10:54  -4.09   +inf  -629.368501    3      1      
iter:   2  12:13:18  -4.11  -3.33  -629.436142    3      1      
iter:   3  12:15:39  -4.37  -2.62  -629.363337    3      1      
iter:   4  12:17:58  -4.92  -3.70  -629.362496    3      1      
iter:   5  12:20:18  -5.45  -4.44  -629.362306    2      1      
iter:   6  12:22:37  -5.69  -4.55  -629.362312    2      1      
iter:   7  12:24:56  -6.06  -4.74  -629.362255    2      1      
iter:   8  12:27:15  -6.39  -4.79  -629.362383    2      1      
iter:   9  12:29:33  -6.88  -4.85  -629.362166    2      1      
iter:  10  12:31:42  -6.92  -4.51  -629.362304    2      1      
iter:  11  12:33:52  -7.33  -4.93  -629.362323    2      1      
iter:  12  12:36:01  -7.66  -5.16  -629.362307    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243682, -43.625374, -0.026173) |e|*Ang

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

Kinetic:       +213.493526
Potential:     -419.860837
External:        +0.000000
XC:            -434.794959
Entropy (-ST):   -1.311184
Local:          +12.455555
--------------------------
Free energy:   -630.017899
Extrapolated:  -629.362307

Fermi level: -4.88485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80473    0.06884
  0   316     -4.75693    0.04837
  0   317     -4.67832    0.02500
  0   318     -4.63740    0.01726

  1   315     -4.98763    0.32733
  1   316     -4.97607    0.31709
  1   317     -4.92934    0.27086
  1   318     -4.89732    0.23606



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.77454
  1 Mo    0.00000   -0.01126   -3.09192
  2 Mo    0.00000   -0.00005    2.37093
  3 O     2.47719    0.00086   -0.42813
  4 O    -2.47719    0.00086   -0.42813
  5 O    -0.00000    0.00310    2.36947
  6 O     0.00000   -0.00088   -3.05777
  7 Mo    0.00000   -0.19199    0.14633
  8 Mo   -0.00000    0.00113   -0.72407
  9 O     2.62261    0.02502   -0.21532
 10 O    -2.62261    0.02502   -0.21532
 11 O    -0.00000    0.00638    2.34080
 12 O    -0.00000    0.01163    0.02866
 13 Mo   -0.00000    0.01776    0.01333
 14 Mo   -0.00000    0.02452   -0.00497
 15 O     0.00966    0.00157    0.01856
 16 O    -0.00966    0.00157    0.01856
 17 O    -0.00000    0.03196   -0.05877
 18 O    -0.00000    0.00758    0.02635
 19 Mo   -0.00000    0.02304    0.07258
 20 Mo    0.00000   -0.12412   -0.28893
 21 O    -0.12343    0.05163    0.12576
 22 O     0.12343    0.05163    0.12576
 23 O     0.00000   -0.04093   -0.03419
 24 O     0.00000   -0.00314    0.77021
 25 Mo   -0.00000    0.00613   -3.09198
 26 Mo    0.00000   -0.00328    2.36336
 27 O     2.47577   -0.00078   -0.42862
 28 O    -2.47577   -0.00078   -0.42862
 29 O    -0.00000    0.00848    2.36750
 30 O     0.00000   -0.00773   -3.02356
 31 Mo   -0.00000    0.20791    0.14475
 32 Mo    0.00000   -0.01159   -0.58481
 33 O     2.62112   -0.01929   -0.21600
 34 O    -2.62112   -0.01929   -0.21600
 35 O    -0.00000    0.06551    2.30665
 36 O    -0.00000    0.00951    0.03336
 37 Mo    0.00000   -0.01883    0.01666
 38 Mo    0.00000   -0.00695    0.00078
 39 O     0.00241   -0.00131    0.01055
 40 O    -0.00241   -0.00131    0.01055
 41 O    -0.00000    0.12382   -0.05709
 42 O     0.00000    0.00023    0.00246
 43 Mo    0.00000   -0.01374   -0.02220
 44 Mo    0.00000   -0.04995    0.02634
 45 O     0.07450    0.06483   -0.35364
 46 O    -0.07450    0.06483   -0.35364
 47 O     0.00000   -0.00282   -0.01368
 48 O    -0.00000    0.00383    0.76958
 49 Mo    0.00000   -0.00144   -3.08391
 50 Mo   -0.00000    0.00302    2.36421
 51 O     2.46521    0.00035   -0.43011
 52 O    -2.46521    0.00035   -0.43011
 53 O     0.00000   -0.00147    2.36702
 54 O    -0.00000    0.00521   -3.02639
 55 Mo   -0.00000    0.00313    0.38343
 56 Mo   -0.00000    0.00422   -0.58132
 57 O     2.61188    0.00288   -0.24438
 58 O    -2.61188    0.00288   -0.24438
 59 O     0.00000   -0.06140    2.31922
 60 O     0.00000   -0.01345    0.00264
 61 Mo    0.00000   -0.04261    0.00765
 62 Mo    0.00000   -0.03449   -0.00238
 63 O     0.00348   -0.01350    0.00159
 64 O    -0.00348   -0.01350    0.00159
 65 O     0.00000   -0.00756   -0.01237
 66 O    -0.00000    0.00798    0.01217
 67 Mo   -0.00000    0.00262    0.06609
 68 Mo    0.00000   -0.09068    0.10674
 69 O     0.00818    0.04819   -0.03459
 70 O    -0.00818    0.04819   -0.03459
 71 O     0.00000   -0.05520   -0.05373
 72 N    -0.00000    0.05179    0.17591
 73 N     0.00000   -0.16546    0.65885

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    2.000641   24.610120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.951709   25.199176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:59:25  -4.38   +inf  -629.359153    3      1      
iter:   2  13:01:38  -4.76  -3.70  -629.376038    3      1      
iter:   3  13:03:54  -5.00  -3.06  -629.358327    3      1      
iter:   4  13:06:16  -5.48  -3.75  -629.359019    3      1      
iter:   5  13:08:36  -5.96  -4.47  -629.359148    2      1      
iter:   6  13:10:55  -6.08  -4.76  -629.359065    2      1      
iter:   7  13:13:16  -6.61  -4.89  -629.359154    2      1      
iter:   8  13:15:35  -6.80  -4.75  -629.359020    2      1      
iter:   9  13:17:54  -7.09  -5.08  -629.359036    2      1      
iter:  10  13:20:13  -7.56  -5.17  -629.359106    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243713, -43.624508, -0.026997) |e|*Ang

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

Kinetic:       +213.560791
Potential:     -419.907191
External:        +0.000000
XC:            -434.807484
Entropy (-ST):   -1.311257
Local:          +12.450407
--------------------------
Free energy:   -630.014735
Extrapolated:  -629.359106

Fermi level: -4.88604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80595    0.06885
  0   316     -4.75790    0.04829
  0   317     -4.67942    0.02498
  0   318     -4.63834    0.01722

  1   315     -4.98859    0.32713
  1   316     -4.97738    0.31720
  1   317     -4.93057    0.27090
  1   318     -4.89836    0.23590



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.77477
  1 Mo    0.00000   -0.01133   -3.09208
  2 Mo    0.00000   -0.00006    2.37038
  3 O     2.47671    0.00085   -0.42805
  4 O    -2.47671    0.00085   -0.42805
  5 O    -0.00000    0.00309    2.36885
  6 O     0.00000   -0.00090   -3.05800
  7 Mo    0.00000   -0.19199    0.14637
  8 Mo   -0.00000    0.00117   -0.72370
  9 O     2.62241    0.02498   -0.21529
 10 O    -2.62241    0.02498   -0.21529
 11 O    -0.00000    0.00638    2.34124
 12 O    -0.00000    0.01156    0.02893
 13 Mo   -0.00000    0.01880    0.01360
 14 Mo   -0.00000    0.02451   -0.00520
 15 O     0.00970    0.00149    0.01834
 16 O    -0.00970    0.00149    0.01834
 17 O    -0.00000    0.03320   -0.06458
 18 O    -0.00000    0.00761    0.02631
 19 Mo   -0.00000    0.02276    0.07351
 20 Mo    0.00000   -0.13683   -0.30009
 21 O    -0.12240    0.05052    0.12381
 22 O     0.12240    0.05052    0.12381
 23 O     0.00000   -0.04123   -0.03417
 24 O     0.00000   -0.00314    0.77043
 25 Mo   -0.00000    0.00617   -3.09216
 26 Mo    0.00000   -0.00328    2.36280
 27 O     2.47528   -0.00077   -0.42855
 28 O    -2.47528   -0.00077   -0.42855
 29 O    -0.00000    0.00846    2.36693
 30 O     0.00000   -0.00774   -3.02385
 31 Mo   -0.00000    0.20792    0.14479
 32 Mo    0.00000   -0.01158   -0.58446
 33 O     2.62092   -0.01927   -0.21598
 34 O    -2.62092   -0.01927   -0.21598
 35 O    -0.00000    0.06547    2.30725
 36 O    -0.00000    0.00985    0.03352
 37 Mo    0.00000   -0.01986    0.01661
 38 Mo    0.00000   -0.00698    0.00040
 39 O     0.00253   -0.00116    0.01032
 40 O    -0.00253   -0.00116    0.01032
 41 O    -0.00000    0.12395   -0.05810
 42 O     0.00000    0.00027    0.00268
 43 Mo    0.00000   -0.01331   -0.02238
 44 Mo    0.00000   -0.04574    0.02510
 45 O     0.07768    0.06597   -0.36168
 46 O    -0.07768    0.06597   -0.36168
 47 O     0.00000   -0.00310   -0.01392
 48 O    -0.00000    0.00384    0.76978
 49 Mo    0.00000   -0.00141   -3.08407
 50 Mo   -0.00000    0.00303    2.36366
 51 O     2.46473    0.00035   -0.43003
 52 O    -2.46473    0.00035   -0.43003
 53 O     0.00000   -0.00145    2.36646
 54 O    -0.00000    0.00523   -3.02667
 55 Mo   -0.00000    0.00314    0.38346
 56 Mo   -0.00000    0.00416   -0.58103
 57 O     2.61173    0.00291   -0.24437
 58 O    -2.61173    0.00291   -0.24437
 59 O     0.00000   -0.06137    2.31974
 60 O     0.00000   -0.01362    0.00264
 61 Mo    0.00000   -0.04283    0.00738
 62 Mo    0.00000   -0.03451   -0.00256
 63 O     0.00356   -0.01353    0.00157
 64 O    -0.00356   -0.01353    0.00157
 65 O     0.00000   -0.00797   -0.01226
 66 O    -0.00000    0.00793    0.01220
 67 Mo   -0.00000    0.00242    0.06721
 68 Mo    0.00000   -0.09044    0.10788
 69 O     0.00859    0.04902   -0.03637
 70 O    -0.00859    0.04902   -0.03637
 71 O     0.00000   -0.05483   -0.05397
 72 N    -0.00000    0.03542    0.17251
 73 N     0.00000   -0.14559    0.68898

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    2.000339   24.609606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.953012   25.196161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:38  -4.37   +inf  -629.378406    3      1      
iter:   2  13:50:02  -3.21  -2.85  -630.201264    3      1      
iter:   3  13:52:24  -3.53  -2.15  -629.357110    3      1      
iter:   4  13:54:43  -4.30  -4.03  -629.356651    2      1      
iter:   5  13:57:03  -4.71  -4.25  -629.356894    2      1      
iter:   6  13:59:24  -5.10  -4.28  -629.356730    2      1      
iter:   7  14:01:44  -5.39  -4.69  -629.356692    2      1      
iter:   8  14:04:02  -5.70  -4.79  -629.356535    2      1      
iter:   9  14:06:22  -6.12  -4.75  -629.356800    2      1      
iter:  10  14:08:41  -6.35  -4.60  -629.356700    2      1      
iter:  11  14:11:00  -6.56  -4.94  -629.356638    2      1      
iter:  12  14:13:20  -6.82  -5.05  -629.356630    2      1      
iter:  13  14:15:39  -7.13  -5.09  -629.356654    2      1      
iter:  14  14:17:59  -7.27  -5.24  -629.356599    2      1      
iter:  15  14:20:19  -7.59  -5.16  -629.356647    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243711, -43.624041, -0.028006) |e|*Ang

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

Kinetic:       +213.556991
Potential:     -419.902022
External:        +0.000000
XC:            -434.807405
Entropy (-ST):   -1.311491
Local:          +12.451536
--------------------------
Free energy:   -630.012392
Extrapolated:  -629.356647

Fermi level: -4.88696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80683    0.06884
  0   316     -4.75901    0.04836
  0   317     -4.68039    0.02499
  0   318     -4.63955    0.01727

  1   315     -4.98973    0.32732
  1   316     -4.97806    0.31699
  1   317     -4.93138    0.27078
  1   318     -4.89938    0.23600



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77446
  1 Mo    0.00000   -0.01137   -3.09240
  2 Mo    0.00000   -0.00006    2.37028
  3 O     2.47700    0.00086   -0.42810
  4 O    -2.47700    0.00086   -0.42810
  5 O    -0.00000    0.00310    2.36883
  6 O     0.00000   -0.00090   -3.05789
  7 Mo    0.00000   -0.19201    0.14668
  8 Mo   -0.00000    0.00116   -0.72340
  9 O     2.62270    0.02494   -0.21520
 10 O    -2.62270    0.02494   -0.21520
 11 O    -0.00000    0.00638    2.34139
 12 O    -0.00000    0.01146    0.02891
 13 Mo   -0.00000    0.01939    0.01461
 14 Mo   -0.00000    0.02444   -0.00472
 15 O     0.00960    0.00141    0.01830
 16 O    -0.00960    0.00141    0.01830
 17 O    -0.00000    0.03420   -0.06567
 18 O    -0.00000    0.00758    0.02661
 19 Mo   -0.00000    0.02330    0.07381
 20 Mo    0.00000   -0.14069   -0.29792
 21 O    -0.12288    0.05040    0.12458
 22 O     0.12288    0.05040    0.12458
 23 O     0.00000   -0.04092   -0.03521
 24 O     0.00000   -0.00316    0.77011
 25 Mo   -0.00000    0.00619   -3.09249
 26 Mo    0.00000   -0.00329    2.36272
 27 O     2.47557   -0.00078   -0.42860
 28 O    -2.47557   -0.00078   -0.42860
 29 O    -0.00000    0.00845    2.36695
 30 O     0.00000   -0.00780   -3.02367
 31 Mo   -0.00000    0.20795    0.14508
 32 Mo    0.00000   -0.01156   -0.58427
 33 O     2.62118   -0.01923   -0.21591
 34 O    -2.62118   -0.01923   -0.21591
 35 O    -0.00000    0.06543    2.30758
 36 O    -0.00000    0.01006    0.03326
 37 Mo    0.00000   -0.02016    0.01728
 38 Mo    0.00000   -0.00703    0.00100
 39 O     0.00250   -0.00109    0.01030
 40 O    -0.00250   -0.00109    0.01030
 41 O    -0.00000    0.12408   -0.05813
 42 O     0.00000    0.00036    0.00253
 43 Mo    0.00000   -0.01355   -0.02141
 44 Mo    0.00000   -0.04578    0.02947
 45 O     0.07547    0.06605   -0.36092
 46 O    -0.07547    0.06605   -0.36092
 47 O     0.00000   -0.00249   -0.01450
 48 O    -0.00000    0.00385    0.76944
 49 Mo    0.00000   -0.00138   -3.08441
 50 Mo   -0.00000    0.00303    2.36357
 51 O     2.46503    0.00036   -0.43008
 52 O    -2.46503    0.00036   -0.43008
 53 O     0.00000   -0.00144    2.36651
 54 O    -0.00000    0.00528   -3.02651
 55 Mo   -0.00000    0.00314    0.38378
 56 Mo   -0.00000    0.00414   -0.58090
 57 O     2.61203    0.00291   -0.24430
 58 O    -2.61203    0.00291   -0.24430
 59 O     0.00000   -0.06131    2.32010
 60 O     0.00000   -0.01360    0.00248
 61 Mo    0.00000   -0.04306    0.00808
 62 Mo    0.00000   -0.03440   -0.00186
 63 O     0.00327   -0.01351    0.00159
 64 O    -0.00327   -0.01351    0.00159
 65 O     0.00000   -0.00830   -0.01154
 66 O    -0.00000    0.00784    0.01191
 67 Mo   -0.00000    0.00222    0.06865
 68 Mo    0.00000   -0.09075    0.10758
 69 O     0.00773    0.04894   -0.03593
 70 O    -0.00773    0.04894   -0.03593
 71 O     0.00000   -0.05564   -0.05438
 72 N    -0.00000    0.03858    0.16839
 73 N     0.00000   -0.15582    0.68714

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    1.997048   24.604769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.965368   25.166638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:42  -2.68   +inf  -629.333958    3      1      
iter:   2  14:33:54  -3.31  -3.19  -629.500471    3      1      
iter:   3  14:36:06  -3.72  -2.51  -629.332829    3      1      
iter:   4  14:38:18  -4.14  -3.77  -629.333677    3      1      
iter:   5  14:40:30  -4.32  -3.65  -629.332594    3      1      
iter:   6  14:42:43  -4.54  -3.90  -629.332788    3      1      
iter:   7  14:44:55  -4.96  -4.22  -629.332977    2      1      
iter:   8  14:47:07  -5.15  -4.25  -629.331899    2      1      
iter:   9  14:49:20  -5.54  -3.58  -629.333262    2      1      
iter:  10  14:51:32  -5.84  -4.16  -629.332865    2      1      
iter:  11  14:53:44  -6.29  -4.51  -629.332598    2      1      
iter:  12  14:55:57  -6.63  -4.42  -629.332694    2      1      
iter:  13  14:58:11  -6.68  -4.50  -629.332794    2      1      
iter:  14  15:00:29  -6.97  -4.70  -629.332590    2      1      
iter:  15  15:02:53  -7.18  -4.74  -629.332784    2      1      
iter:  16  15:05:18  -7.48  -4.95  -629.332759    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243703, -43.619185, -0.034296) |e|*Ang

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

Kinetic:       +213.624729
Potential:     -419.928316
External:        +0.000000
XC:            -434.820482
Entropy (-ST):   -1.313026
Local:          +12.447824
--------------------------
Free energy:   -629.989272
Extrapolated:  -629.332759

Fermi level: -4.89285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81264    0.06880
  0   316     -4.76482    0.04833
  0   317     -4.68619    0.02497
  0   318     -4.64542    0.01726

  1   315     -4.99558    0.32728
  1   316     -4.98322    0.31631
  1   317     -4.93695    0.27044
  1   318     -4.90512    0.23584



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.77562
  1 Mo    0.00000   -0.01192   -3.09218
  2 Mo    0.00000   -0.00011    2.37062
  3 O     2.47689    0.00082   -0.42804
  4 O    -2.47689    0.00082   -0.42804
  5 O    -0.00000    0.00318    2.36782
  6 O     0.00000   -0.00099   -3.05826
  7 Mo    0.00000   -0.19199    0.14632
  8 Mo   -0.00000    0.00123   -0.72248
  9 O     2.62243    0.02476   -0.21560
 10 O    -2.62243    0.02476   -0.21560
 11 O    -0.00000    0.00643    2.34116
 12 O    -0.00000    0.00972    0.02831
 13 Mo   -0.00000    0.02487    0.01975
 14 Mo   -0.00000    0.02380   -0.00547
 15 O     0.00973    0.00123    0.01775
 16 O    -0.00973    0.00123    0.01775
 17 O    -0.00000    0.04743   -0.08331
 18 O    -0.00000    0.00762    0.02706
 19 Mo   -0.00000    0.02402    0.07694
 20 Mo    0.00000   -0.20275   -0.31132
 21 O    -0.12493    0.04881    0.12322
 22 O     0.12493    0.04881    0.12322
 23 O     0.00000   -0.04000   -0.04012
 24 O     0.00000   -0.00321    0.77117
 25 Mo   -0.00000    0.00645   -3.09229
 26 Mo    0.00000   -0.00320    2.36303
 27 O     2.47540   -0.00073   -0.42859
 28 O    -2.47540   -0.00073   -0.42859
 29 O    -0.00000    0.00825    2.36619
 30 O     0.00000   -0.00776   -3.02404
 31 Mo   -0.00000    0.20810    0.14463
 32 Mo    0.00000   -0.01149   -0.58347
 33 O     2.62054   -0.01908   -0.21647
 34 O    -2.62054   -0.01908   -0.21647
 35 O    -0.00000    0.06542    2.30725
 36 O    -0.00000    0.01293    0.03213
 37 Mo    0.00000   -0.02161    0.01539
 38 Mo    0.00000   -0.00665   -0.00051
 39 O     0.00358   -0.00066    0.01004
 40 O    -0.00358   -0.00066    0.01004
 41 O    -0.00000    0.12147   -0.06933
 42 O     0.00000    0.00056    0.00339
 43 Mo    0.00000   -0.01141   -0.01679
 44 Mo    0.00000   -0.03270    0.06251
 45 O     0.06307    0.06598   -0.37240
 46 O    -0.06307    0.06598   -0.37240
 47 O     0.00000   -0.00175   -0.02016
 48 O    -0.00000    0.00389    0.77021
 49 Mo    0.00000   -0.00104   -3.08417
 50 Mo   -0.00000    0.00298    2.36388
 51 O     2.46488    0.00036   -0.43004
 52 O    -2.46488    0.00036   -0.43004
 53 O     0.00000   -0.00138    2.36627
 54 O    -0.00000    0.00515   -3.02705
 55 Mo   -0.00000    0.00312    0.38329
 56 Mo   -0.00000    0.00390   -0.58085
 57 O     2.61213    0.00298   -0.24473
 58 O    -2.61213    0.00298   -0.24473
 59 O     0.00000   -0.06138    2.31947
 60 O     0.00000   -0.01328    0.00226
 61 Mo    0.00000   -0.04669    0.00856
 62 Mo    0.00000   -0.03433   -0.00226
 63 O     0.00367   -0.01360    0.00137
 64 O    -0.00367   -0.01360    0.00137
 65 O     0.00000   -0.00981   -0.01287
 66 O    -0.00000    0.00797    0.01106
 67 Mo    0.00000    0.00007    0.07480
 68 Mo    0.00000   -0.09102    0.10705
 69 O     0.00581    0.05019   -0.03841
 70 O    -0.00581    0.05019   -0.03841
 71 O     0.00000   -0.05794   -0.05869
 72 N    -0.00000    0.09272    0.13983
 73 N     0.00000   -0.20297    0.72451

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    2.001203   24.608593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.959865   25.185193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:16  -3.07   +inf  -629.346512    3      1      
iter:   2  15:44:39  -3.76  -3.49  -629.391393    3      1      
iter:   3  15:47:03  -4.16  -2.84  -629.347809    3      1      
iter:   4  15:49:26  -4.59  -3.87  -629.348180    3      1      
iter:   5  15:51:46  -4.78  -3.89  -629.347604    2      1      
iter:   6  15:54:05  -4.87  -4.20  -629.348023    3      1      
iter:   7  15:56:24  -5.32  -4.22  -629.347526    2      1      
iter:   8  15:58:44  -5.72  -4.47  -629.347872    2      1      
iter:   9  16:01:04  -5.94  -4.38  -629.347641    2      1      
iter:  10  16:03:17  -6.31  -4.63  -629.347537    2      1      
iter:  11  16:05:26  -6.73  -4.35  -629.347785    2      1      
iter:  12  16:07:36  -7.05  -4.69  -629.347744    2      1      
iter:  13  16:09:45  -6.96  -4.95  -629.347811    2      1      
iter:  14  16:11:55  -7.18  -4.81  -629.347646    2      1      
iter:  15  16:14:00  -7.59  -4.83  -629.347743    2      1      

Converged after 15 iterations.

Dipole moment: (-59.243719, -43.622996, -0.028910) |e|*Ang

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

Kinetic:       +213.615267
Potential:     -419.939692
External:        +0.000000
XC:            -434.818706
Entropy (-ST):   -1.311926
Local:          +12.451352
--------------------------
Free energy:   -630.003706
Extrapolated:  -629.347743

Fermi level: -4.88782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80777    0.06887
  0   316     -4.75973    0.04831
  0   317     -4.68121    0.02498
  0   318     -4.64042    0.01727

  1   315     -4.99054    0.32727
  1   316     -4.97875    0.31682
  1   317     -4.93216    0.27069
  1   318     -4.90012    0.23587



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77477
  1 Mo    0.00000   -0.01156   -3.09257
  2 Mo    0.00000   -0.00007    2.36968
  3 O     2.47678    0.00084   -0.42845
  4 O    -2.47678    0.00084   -0.42845
  5 O    -0.00000    0.00311    2.36822
  6 O     0.00000   -0.00094   -3.05817
  7 Mo    0.00000   -0.19200    0.14700
  8 Mo   -0.00000    0.00121   -0.72312
  9 O     2.62257    0.02490   -0.21531
 10 O    -2.62257    0.02490   -0.21531
 11 O    -0.00000    0.00640    2.34122
 12 O    -0.00000    0.01108    0.02864
 13 Mo   -0.00000    0.02101    0.01662
 14 Mo   -0.00000    0.02436   -0.00456
 15 O     0.00973    0.00149    0.01855
 16 O    -0.00973    0.00149    0.01855
 17 O    -0.00000    0.03825   -0.06714
 18 O    -0.00000    0.00764    0.02752
 19 Mo   -0.00000    0.02341    0.07400
 20 Mo    0.00000   -0.16008   -0.30396
 21 O    -0.12427    0.05097    0.12487
 22 O     0.12427    0.05097    0.12487
 23 O     0.00000   -0.04087   -0.03565
 24 O     0.00000   -0.00316    0.77039
 25 Mo   -0.00000    0.00629   -3.09267
 26 Mo    0.00000   -0.00326    2.36206
 27 O     2.47533   -0.00075   -0.42896
 28 O    -2.47533   -0.00075   -0.42896
 29 O    -0.00000    0.00841    2.36636
 30 O     0.00000   -0.00776   -3.02400
 31 Mo   -0.00000    0.20798    0.14539
 32 Mo    0.00000   -0.01158   -0.58388
 33 O     2.62096   -0.01923   -0.21605
 34 O    -2.62096   -0.01923   -0.21605
 35 O    -0.00000    0.06545    2.30741
 36 O    -0.00000    0.01098    0.03307
 37 Mo    0.00000   -0.02021    0.01648
 38 Mo    0.00000   -0.00695    0.00057
 39 O     0.00308   -0.00103    0.01067
 40 O    -0.00308   -0.00103    0.01067
 41 O    -0.00000    0.12353   -0.06131
 42 O     0.00000    0.00002    0.00344
 43 Mo    0.00000   -0.01290   -0.02145
 44 Mo    0.00000   -0.04104    0.03974
 45 O     0.07312    0.06504   -0.36672
 46 O    -0.07312    0.06504   -0.36672
 47 O     0.00000   -0.00260   -0.01544
 48 O    -0.00000    0.00384    0.76964
 49 Mo    0.00000   -0.00129   -3.08460
 50 Mo   -0.00000    0.00302    2.36293
 51 O     2.46479    0.00036   -0.43044
 52 O    -2.46479    0.00036   -0.43044
 53 O     0.00000   -0.00143    2.36611
 54 O    -0.00000    0.00522   -3.02690
 55 Mo   -0.00000    0.00315    0.38410
 56 Mo   -0.00000    0.00406   -0.58076
 57 O     2.61207    0.00297   -0.24437
 58 O    -2.61207    0.00297   -0.24437
 59 O     0.00000   -0.06136    2.31977
 60 O     0.00000   -0.01361    0.00227
 61 Mo    0.00000   -0.04431    0.00832
 62 Mo    0.00000   -0.03448   -0.00190
 63 O     0.00359   -0.01357    0.00180
 64 O    -0.00359   -0.01357    0.00180
 65 O     0.00000   -0.00856   -0.01170
 66 O    -0.00000    0.00825    0.01239
 67 Mo    0.00000    0.00179    0.06892
 68 Mo    0.00000   -0.09024    0.10711
 69 O     0.00745    0.04951   -0.03704
 70 O    -0.00745    0.04951   -0.03704
 71 O     0.00000   -0.05602   -0.05548
 72 N    -0.00000    0.03459    0.12959
 73 N     0.00000   -0.11293    0.66386

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    2.003456   24.611828    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.957752   25.195467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:46:53  -3.59   +inf  -629.355061    3      1      
iter:   2  16:49:05  -4.04  -3.38  -629.424679    3      1      
iter:   3  16:51:18  -4.34  -2.73  -629.356105    3      1      
iter:   4  16:53:31  -4.92  -3.71  -629.356077    3      1      
iter:   5  16:55:43  -5.08  -4.29  -629.355469    2      1      
iter:   6  16:57:56  -5.36  -4.14  -629.355920    2      1      
iter:   7  17:00:09  -5.86  -4.59  -629.355756    2      1      
iter:   8  17:02:23  -6.06  -4.54  -629.355926    2      1      
iter:   9  17:04:39  -6.39  -4.87  -629.355992    2      1      
iter:  10  17:07:01  -6.78  -4.65  -629.355760    2      1      
iter:  11  17:09:20  -7.10  -4.55  -629.355855    2      1      
iter:  12  17:11:39  -7.20  -5.08  -629.355837    2      1      
iter:  13  17:14:00  -7.60  -4.96  -629.355979    2      1      

Converged after 13 iterations.

Dipole moment: (-59.243693, -43.625000, -0.026274) |e|*Ang

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

Kinetic:       +213.530649
Potential:     -419.881813
External:        +0.000000
XC:            -434.802325
Entropy (-ST):   -1.311251
Local:          +12.453136
--------------------------
Free energy:   -630.011604
Extrapolated:  -629.355979

Fermi level: -4.88553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80568    0.06897
  0   316     -4.75717    0.04821
  0   317     -4.67893    0.02499
  0   318     -4.63829    0.01729

  1   315     -4.98821    0.32725
  1   316     -4.97684    0.31718
  1   317     -4.93004    0.27088
  1   318     -4.89764    0.23566



Forces in eV/Ang:
  0 O    -0.00000    0.00067    0.77489
  1 Mo    0.00000   -0.01138   -3.09282
  2 Mo    0.00000   -0.00006    2.36904
  3 O     2.47624    0.00085   -0.42853
  4 O    -2.47624    0.00085   -0.42853
  5 O    -0.00000    0.00307    2.36838
  6 O     0.00000   -0.00090   -3.05844
  7 Mo    0.00000   -0.19202    0.14680
  8 Mo   -0.00000    0.00116   -0.72393
  9 O     2.62284    0.02497   -0.21526
 10 O    -2.62284    0.02497   -0.21526
 11 O    -0.00000    0.00639    2.34159
 12 O    -0.00000    0.01145    0.02894
 13 Mo   -0.00000    0.01854    0.01388
 14 Mo   -0.00000    0.02443   -0.00486
 15 O     0.00982    0.00160    0.01866
 16 O    -0.00982    0.00160    0.01866
 17 O    -0.00000    0.03353   -0.05823
 18 O    -0.00000    0.00759    0.02681
 19 Mo   -0.00000    0.02307    0.07302
 20 Mo    0.00000   -0.13287   -0.29413
 21 O    -0.12450    0.05227    0.12628
 22 O     0.12450    0.05227    0.12628
 23 O     0.00000   -0.04072   -0.03508
 24 O     0.00000   -0.00314    0.77052
 25 Mo   -0.00000    0.00621   -3.09289
 26 Mo    0.00000   -0.00330    2.36147
 27 O     2.47480   -0.00077   -0.42903
 28 O    -2.47480   -0.00077   -0.42903
 29 O    -0.00000    0.00847    2.36644
 30 O     0.00000   -0.00773   -3.02430
 31 Mo   -0.00000    0.20799    0.14521
 32 Mo    0.00000   -0.01155   -0.58469
 33 O     2.62129   -0.01925   -0.21596
 34 O    -2.62129   -0.01925   -0.21596
 35 O    -0.00000    0.06548    2.30755
 36 O    -0.00000    0.00986    0.03344
 37 Mo    0.00000   -0.01883    0.01590
 38 Mo    0.00000   -0.00693    0.00044
 39 O     0.00283   -0.00131    0.01066
 40 O    -0.00283   -0.00131    0.01066
 41 O    -0.00000    0.12397   -0.05927
 42 O     0.00000    0.00006    0.00333
 43 Mo    0.00000   -0.01294   -0.02160
 44 Mo    0.00000   -0.04723    0.03527
 45 O     0.07423    0.06402   -0.35900
 46 O    -0.07423    0.06402   -0.35900
 47 O     0.00000   -0.00290   -0.01378
 48 O    -0.00000    0.00384    0.76987
 49 Mo    0.00000   -0.00140   -3.08481
 50 Mo   -0.00000    0.00304    2.36232
 51 O     2.46425    0.00036   -0.43052
 52 O    -2.46425    0.00036   -0.43052
 53 O     0.00000   -0.00145    2.36600
 54 O    -0.00000    0.00520   -3.02718
 55 Mo   -0.00000    0.00311    0.38396
 56 Mo   -0.00000    0.00414   -0.58132
 57 O     2.61215    0.00290   -0.24433
 58 O    -2.61215    0.00290   -0.24433
 59 O     0.00000   -0.06137    2.32006
 60 O     0.00000   -0.01337    0.00265
 61 Mo    0.00000   -0.04334    0.00789
 62 Mo    0.00000   -0.03450   -0.00239
 63 O     0.00356   -0.01350    0.00181
 64 O    -0.00356   -0.01350    0.00181
 65 O     0.00000   -0.00786   -0.01231
 66 O    -0.00000    0.00826    0.01252
 67 Mo    0.00000    0.00190    0.06736
 68 Mo    0.00000   -0.09104    0.10830
 69 O     0.00795    0.04871   -0.03548
 70 O    -0.00795    0.04871   -0.03548
 71 O     0.00000   -0.05544   -0.05439
 72 N    -0.00000    0.04175    0.14546
 73 N     0.00000   -0.16740    0.65923

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    2.003080   24.610472    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.960979   25.188208    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:06  -3.83   +inf  -629.374132    2      1      
iter:   2  17:46:29  -3.11  -2.82  -630.332744    2      1      
iter:   3  17:48:54  -3.40  -2.12  -629.357196    3      1      
iter:   4  17:51:16  -4.06  -3.20  -629.351025    3      1      
iter:   5  17:53:36  -4.50  -3.89  -629.350359    2      1      
iter:   6  17:55:55  -4.80  -4.22  -629.349980    2      1      
iter:   7  17:58:15  -5.19  -4.48  -629.350195    2      1      
iter:   8  18:00:35  -5.46  -4.46  -629.349820    2      1      
iter:   9  18:02:56  -5.87  -4.52  -629.350295    2      1      
iter:  10  18:05:14  -6.13  -4.27  -629.350067    2      1      
iter:  11  18:07:32  -6.42  -4.79  -629.350082    2      1      
iter:  12  18:09:49  -6.64  -4.81  -629.350002    2      1      
iter:  13  18:12:07  -6.89  -5.03  -629.349952    2      1      
iter:  14  18:14:25  -7.33  -4.93  -629.350090    2      1      
iter:  15  18:16:43  -7.36  -4.86  -629.349970    2      1      
iter:  16  18:19:00  -7.60  -5.03  -629.350063    2      1      

Converged after 16 iterations.

Dipole moment: (-59.243676, -43.623819, -0.027705) |e|*Ang

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

Kinetic:       +213.599041
Potential:     -419.929749
External:        +0.000000
XC:            -434.813538
Entropy (-ST):   -1.311684
Local:          +12.450024
--------------------------
Free energy:   -630.005905
Extrapolated:  -629.350063

Fermi level: -4.88669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80661    0.06886
  0   316     -4.75857    0.04830
  0   317     -4.68007    0.02498
  0   318     -4.63919    0.01725

  1   315     -4.98935    0.32723
  1   316     -4.97773    0.31692
  1   317     -4.93109    0.27077
  1   318     -4.89897    0.23585



Forces in eV/Ang:
  0 O    -0.00000    0.00068    0.77509
  1 Mo    0.00000   -0.01151   -3.09282
  2 Mo    0.00000   -0.00007    2.37067
  3 O     2.47661    0.00085   -0.42818
  4 O    -2.47661    0.00085   -0.42818
  5 O    -0.00000    0.00310    2.36829
  6 O     0.00000   -0.00093   -3.05813
  7 Mo    0.00000   -0.19206    0.14634
  8 Mo   -0.00000    0.00117   -0.72344
  9 O     2.62255    0.02490   -0.21529
 10 O    -2.62255    0.02490   -0.21529
 11 O    -0.00000    0.00639    2.34131
 12 O    -0.00000    0.01109    0.02887
 13 Mo   -0.00000    0.02002    0.01476
 14 Mo   -0.00000    0.02433   -0.00528
 15 O     0.00969    0.00155    0.01832
 16 O    -0.00969    0.00155    0.01832
 17 O    -0.00000    0.03634   -0.06338
 18 O    -0.00000    0.00754    0.02663
 19 Mo   -0.00000    0.02340    0.07378
 20 Mo    0.00000   -0.14973   -0.30249
 21 O    -0.12406    0.05140    0.12518
 22 O     0.12406    0.05140    0.12518
 23 O     0.00000   -0.04062   -0.03566
 24 O     0.00000   -0.00316    0.77071
 25 Mo   -0.00000    0.00628   -3.09290
 26 Mo    0.00000   -0.00327    2.36308
 27 O     2.47517   -0.00077   -0.42870
 28 O    -2.47517   -0.00077   -0.42870
 29 O    -0.00000    0.00840    2.36642
 30 O     0.00000   -0.00777   -3.02392
 31 Mo   -0.00000    0.20803    0.14472
 32 Mo    0.00000   -0.01159   -0.58435
 33 O     2.62094   -0.01920   -0.21604
 34 O    -2.62094   -0.01920   -0.21604
 35 O    -0.00000    0.06542    2.30733
 36 O    -0.00000    0.01043    0.03314
 37 Mo    0.00000   -0.01942    0.01507
 38 Mo    0.00000   -0.00709   -0.00002
 39 O     0.00279   -0.00117    0.01036
 40 O    -0.00279   -0.00117    0.01036
 41 O    -0.00000    0.12369   -0.06205
 42 O     0.00000    0.00006    0.00311
 43 Mo    0.00000   -0.01298   -0.02126
 44 Mo    0.00000   -0.04293    0.03852
 45 O     0.07251    0.06416   -0.36335
 46 O    -0.07251    0.06416   -0.36335
 47 O     0.00000   -0.00319   -0.01533
 48 O    -0.00000    0.00386    0.76998
 49 Mo    0.00000   -0.00132   -3.08482
 50 Mo   -0.00000    0.00303    2.36393
 51 O     2.46463    0.00036   -0.43018
 52 O    -2.46463    0.00036   -0.43018
 53 O     0.00000   -0.00142    2.36612
 54 O    -0.00000    0.00524   -3.02680
 55 Mo   -0.00000    0.00314    0.38345
 56 Mo   -0.00000    0.00415   -0.58105
 57 O     2.61196    0.00293   -0.24442
 58 O    -2.61196    0.00293   -0.24442
 59 O     0.00000   -0.06132    2.31974
 60 O     0.00000   -0.01328    0.00239
 61 Mo    0.00000   -0.04415    0.00783
 62 Mo    0.00000   -0.03428   -0.00257
 63 O     0.00348   -0.01352    0.00149
 64 O    -0.00348   -0.01352    0.00149
 65 O     0.00000   -0.00832   -0.01271
 66 O    -0.00000    0.00832    0.01206
 67 Mo   -0.00000    0.00202    0.06859
 68 Mo    0.00000   -0.09144    0.10768
 69 O     0.00777    0.04933   -0.03667
 70 O    -0.00777    0.04933   -0.03667
 71 O     0.00000   -0.05562   -0.05529
 72 N    -0.00000    0.02972    0.14844
 73 N     0.00000   -0.14790    0.66248

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      O    Mo  O          
          Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.003478   24.606290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.979156   25.155318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:40:12  -2.55   +inf  -629.335339    2      1      
iter:   2  18:42:24  -3.00  -2.91  -629.958513    3      1      
iter:   3  18:44:37  -3.38  -2.21  -629.324154    3      1      
iter:   4  18:46:50  -3.90  -3.63  -629.323171    3      1      
iter:   5  18:49:03  -4.20  -3.58  -629.322486    3      1      
iter:   6  18:51:16  -4.32  -3.86  -629.322137    3      1      
iter:   7  18:53:30  -4.52  -3.96  -629.322717    3      1      
iter:   8  18:55:44  -4.98  -4.20  -629.322303    2      1      
iter:   9  18:58:05  -5.39  -4.10  -629.324059    2      1      
iter:  10  19:00:25  -5.68  -3.81  -629.322649    2      1      
iter:  11  19:02:44  -5.91  -4.36  -629.322671    3      1      
iter:  12  19:05:04  -6.32  -4.29  -629.322495    2      1      
iter:  13  19:07:24  -6.55  -4.52  -629.322573    2      1      
iter:  14  19:09:42  -6.55  -4.67  -629.322443    2      1      
iter:  15  19:12:01  -6.69  -4.64  -629.322842    2      1      
iter:  16  19:14:21  -6.95  -4.39  -629.322597    2      1      
iter:  17  19:16:39  -7.24  -4.97  -629.322578    2      1      
iter:  18  19:18:56  -7.43  -5.03  -629.322646    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243709, -43.618784, -0.034008) |e|*Ang

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

Kinetic:       +213.600238
Potential:     -419.895023
External:        +0.000000
XC:            -434.817559
Entropy (-ST):   -1.313332
Local:          +12.446364
--------------------------
Free energy:   -629.979312
Extrapolated:  -629.322646

Fermi level: -4.89268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81247    0.06879
  0   316     -4.76449    0.04827
  0   317     -4.68597    0.02496
  0   318     -4.64500    0.01722

  1   315     -4.99521    0.32711
  1   316     -4.98289    0.31617
  1   317     -4.93677    0.27043
  1   318     -4.90479    0.23566



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77582
  1 Mo    0.00000   -0.01209   -3.09186
  2 Mo    0.00000   -0.00013    2.37057
  3 O     2.47657    0.00082   -0.42817
  4 O    -2.47657    0.00082   -0.42817
  5 O    -0.00000    0.00316    2.36763
  6 O     0.00000   -0.00103   -3.05803
  7 Mo    0.00000   -0.19197    0.14602
  8 Mo   -0.00000    0.00125   -0.72262
  9 O     2.62210    0.02477   -0.21574
 10 O    -2.62210    0.02477   -0.21574
 11 O    -0.00000    0.00643    2.34092
 12 O    -0.00000    0.00934    0.02840
 13 Mo   -0.00000    0.02533    0.01947
 14 Mo   -0.00000    0.02371   -0.00615
 15 O     0.00971    0.00142    0.01760
 16 O    -0.00971    0.00142    0.01760
 17 O    -0.00000    0.04921   -0.07687
 18 O    -0.00000    0.00755    0.02702
 19 Mo   -0.00000    0.02442    0.07738
 20 Mo    0.00000   -0.21099   -0.31445
 21 O    -0.12711    0.05107    0.12473
 22 O     0.12711    0.05107    0.12473
 23 O     0.00000   -0.04005   -0.03979
 24 O     0.00000   -0.00321    0.77129
 25 Mo   -0.00000    0.00657   -3.09198
 26 Mo    0.00000   -0.00321    2.36293
 27 O     2.47507   -0.00074   -0.42874
 28 O    -2.47507   -0.00074   -0.42874
 29 O    -0.00000    0.00819    2.36593
 30 O     0.00000   -0.00777   -3.02388
 31 Mo   -0.00000    0.20807    0.14428
 32 Mo    0.00000   -0.01153   -0.58364
 33 O     2.62016   -0.01914   -0.21665
 34 O    -2.62016   -0.01914   -0.21665
 35 O    -0.00000    0.06539    2.30701
 36 O    -0.00000    0.01322    0.03227
 37 Mo    0.00000   -0.02024    0.01221
 38 Mo    0.00000   -0.00647   -0.00135
 39 O     0.00396   -0.00073    0.01001
 40 O    -0.00396   -0.00073    0.01001
 41 O    -0.00000    0.12140   -0.07459
 42 O     0.00000    0.00026    0.00350
 43 Mo    0.00000   -0.01108   -0.01717
 44 Mo    0.00000   -0.02723    0.07628
 45 O     0.06247    0.06220   -0.38017
 46 O    -0.06247    0.06220   -0.38017
 47 O     0.00000   -0.00290   -0.02007
 48 O    -0.00000    0.00387    0.77027
 49 Mo    0.00000   -0.00098   -3.08390
 50 Mo   -0.00000    0.00301    2.36380
 51 O     2.46459    0.00037   -0.43020
 52 O    -2.46459    0.00037   -0.43020
 53 O     0.00000   -0.00132    2.36619
 54 O    -0.00000    0.00516   -3.02692
 55 Mo   -0.00000    0.00317    0.38303
 56 Mo   -0.00000    0.00390   -0.58105
 57 O     2.61197    0.00305   -0.24489
 58 O    -2.61197    0.00305   -0.24489
 59 O     0.00000   -0.06134    2.31910
 60 O     0.00000   -0.01291    0.00207
 61 Mo    0.00000   -0.04827    0.00843
 62 Mo    0.00000   -0.03450   -0.00288
 63 O     0.00354   -0.01362    0.00122
 64 O    -0.00354   -0.01362    0.00122
 65 O     0.00000   -0.01008   -0.01399
 66 O    -0.00000    0.00852    0.01087
 67 Mo    0.00000   -0.00000    0.07476
 68 Mo    0.00000   -0.09250    0.10822
 69 O     0.00615    0.05138   -0.04109
 70 O    -0.00615    0.05138   -0.04109
 71 O     0.00000   -0.05735   -0.05907
 72 N    -0.00000    0.08811    0.12918
 73 N     0.00000   -0.16423    0.60333

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    2.003748   24.609108    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.968212   25.175921    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:50  -2.96   +inf  -629.357812    3      1      
iter:   2  19:59:10  -3.13  -2.88  -630.079886    3      1      
iter:   3  20:01:30  -3.45  -2.18  -629.341107    3      1      
iter:   4  20:03:50  -4.10  -3.85  -629.340422    3      1      
iter:   5  20:06:08  -4.44  -3.83  -629.340889    3      1      
iter:   6  20:08:27  -4.59  -3.92  -629.340437    3      1      
iter:   7  20:10:46  -4.81  -4.01  -629.340343    3      1      
iter:   8  20:13:05  -5.24  -4.18  -629.340516    2      1      
iter:   9  20:15:24  -5.50  -4.30  -629.340014    2      1      
iter:  10  20:17:39  -5.99  -4.16  -629.340625    2      1      
iter:  11  20:19:49  -6.31  -4.33  -629.340287    2      1      
iter:  12  20:21:59  -6.36  -4.39  -629.340181    2      1      
iter:  13  20:24:09  -6.70  -4.38  -629.340312    2      1      
iter:  14  20:26:19  -6.72  -4.83  -629.340349    2      1      
iter:  15  20:28:29  -7.09  -4.85  -629.340470    2      1      
iter:  16  20:30:39  -7.37  -4.68  -629.340318    2      1      
iter:  17  20:32:49  -7.25  -4.91  -629.340314    2      1      
iter:  18  20:34:59  -7.80  -4.99  -629.340394    2      1      

Converged after 18 iterations.

Dipole moment: (-59.243717, -43.622121, -0.029509) |e|*Ang

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

Kinetic:       +213.640357
Potential:     -419.951987
External:        +0.000000
XC:            -434.822611
Entropy (-ST):   -1.312241
Local:          +12.449968
--------------------------
Free energy:   -629.996515
Extrapolated:  -629.340394

Fermi level: -4.88849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80838    0.06884
  0   316     -4.76036    0.04829
  0   317     -4.68186    0.02498
  0   318     -4.64090    0.01724

  1   315     -4.99109    0.32717
  1   316     -4.97928    0.31670
  1   317     -4.93283    0.27069
  1   318     -4.90070    0.23577



Forces in eV/Ang:
  0 O    -0.00000    0.00071    0.77517
  1 Mo    0.00000   -0.01171   -3.09272
  2 Mo    0.00000   -0.00010    2.37007
  3 O     2.47653    0.00084   -0.42832
  4 O    -2.47653    0.00084   -0.42832
  5 O    -0.00000    0.00313    2.36812
  6 O     0.00000   -0.00096   -3.05813
  7 Mo    0.00000   -0.19201    0.14635
  8 Mo   -0.00000    0.00121   -0.72323
  9 O     2.62236    0.02486   -0.21555
 10 O    -2.62236    0.02486   -0.21555
 11 O    -0.00000    0.00641    2.34108
 12 O    -0.00000    0.01049    0.02859
 13 Mo   -0.00000    0.02208    0.01634
 14 Mo   -0.00000    0.02418   -0.00605
 15 O     0.00975    0.00163    0.01783
 16 O    -0.00975    0.00163    0.01783
 17 O    -0.00000    0.04074   -0.06589
 18 O    -0.00000    0.00769    0.02673
 19 Mo   -0.00000    0.02344    0.07529
 20 Mo    0.00000   -0.17471   -0.31201
 21 O    -0.12571    0.05184    0.12493
 22 O     0.12571    0.05184    0.12493
 23 O     0.00000   -0.04079   -0.03455
 24 O     0.00000   -0.00318    0.77073
 25 Mo   -0.00000    0.00638   -3.09281
 26 Mo    0.00000   -0.00325    2.36249
 27 O     2.47507   -0.00076   -0.42885
 28 O    -2.47507   -0.00076   -0.42885
 29 O    -0.00000    0.00832    2.36631
 30 O     0.00000   -0.00773   -3.02395
 31 Mo   -0.00000    0.20803    0.14469
 32 Mo    0.00000   -0.01155   -0.58408
 33 O     2.62063   -0.01919   -0.21635
 34 O    -2.62063   -0.01919   -0.21635
 35 O    -0.00000    0.06543    2.30704
 36 O    -0.00000    0.01145    0.03276
 37 Mo    0.00000   -0.01987    0.01392
 38 Mo    0.00000   -0.00689   -0.00095
 39 O     0.00322   -0.00112    0.01008
 40 O    -0.00322   -0.00112    0.01008
 41 O    -0.00000    0.12288   -0.06431
 42 O     0.00000    0.00003    0.00365
 43 Mo    0.00000   -0.01221   -0.02070
 44 Mo    0.00000   -0.03499    0.04527
 45 O     0.07086    0.06278   -0.37189
 46 O    -0.07086    0.06278   -0.37189
 47 O     0.00000   -0.00311   -0.01561
 48 O    -0.00000    0.00386    0.76991
 49 Mo    0.00000   -0.00120   -3.08474
 50 Mo   -0.00000    0.00302    2.36336
 51 O     2.46454    0.00036   -0.43032
 52 O    -2.46454    0.00036   -0.43032
 53 O     0.00000   -0.00139    2.36620
 54 O    -0.00000    0.00517   -3.02689
 55 Mo   -0.00000    0.00316    0.38338
 56 Mo   -0.00000    0.00401   -0.58102
 57 O     2.61195    0.00298   -0.24467
 58 O    -2.61195    0.00298   -0.24467
 59 O     0.00000   -0.06135    2.31933
 60 O     0.00000   -0.01323    0.00213
 61 Mo    0.00000   -0.04555    0.00769
 62 Mo    0.00000   -0.03442   -0.00315
 63 O     0.00368   -0.01357    0.00115
 64 O    -0.00368   -0.01357    0.00115
 65 O     0.00000   -0.00889   -0.01283
 66 O    -0.00000    0.00837    0.01203
 67 Mo    0.00000    0.00154    0.07000
 68 Mo    0.00000   -0.09099    0.10712
 69 O     0.00770    0.05057   -0.03940
 70 O    -0.00770    0.05057   -0.03940
 71 O     0.00000   -0.05599   -0.05568
 72 N    -0.00000    0.01606    0.13970
 73 N     0.00000   -0.13589    0.72170

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    2.004216   24.609895    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.967763   25.178448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:04:13  -4.58   +inf  -629.352705    3      1      
iter:   2  21:06:36  -3.42  -2.97  -629.871024    3      1      
iter:   3  21:08:58  -3.68  -2.26  -629.343149    3      1      
iter:   4  21:11:17  -4.46  -3.88  -629.342529    3      1      
iter:   5  21:13:36  -4.87  -4.28  -629.342421    2      1      
iter:   6  21:15:56  -5.24  -4.54  -629.342386    2      1      
iter:   7  21:18:15  -5.52  -4.84  -629.342316    2      1      
iter:   8  21:20:34  -5.87  -5.03  -629.342317    2      1      
iter:   9  21:22:53  -6.24  -5.12  -629.342391    2      1      
iter:  10  21:25:12  -6.42  -5.04  -629.342260    2      1      
iter:  11  21:27:31  -6.77  -4.86  -629.342342    2      1      
iter:  12  21:29:51  -7.07  -5.20  -629.342358    2      1      
iter:  13  21:32:12  -7.34  -5.27  -629.342343    2      1      
iter:  14  21:34:32  -7.60  -5.37  -629.342342    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243698, -43.622624, -0.029374) |e|*Ang

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

Kinetic:       +213.591885
Potential:     -419.914036
External:        +0.000000
XC:            -434.814349
Entropy (-ST):   -1.312239
Local:          +12.450277
--------------------------
Free energy:   -629.998461
Extrapolated:  -629.342342

Fermi level: -4.88818

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80800    0.06881
  0   316     -4.76029    0.04838
  0   317     -4.68161    0.02499
  0   318     -4.64077    0.01727

  1   315     -4.99098    0.32734
  1   316     -4.97882    0.31656
  1   317     -4.93245    0.27062
  1   318     -4.90056    0.23596



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77452
  1 Mo    0.00000   -0.01166   -3.09206
  2 Mo    0.00000   -0.00009    2.37065
  3 O     2.47721    0.00085   -0.42795
  4 O    -2.47721    0.00085   -0.42795
  5 O    -0.00000    0.00312    2.36855
  6 O     0.00000   -0.00096   -3.05774
  7 Mo    0.00000   -0.19197    0.14673
  8 Mo   -0.00000    0.00118   -0.72274
  9 O     2.62263    0.02489   -0.21508
 10 O    -2.62263    0.02489   -0.21508
 11 O    -0.00000    0.00639    2.34159
 12 O    -0.00000    0.01068    0.02928
 13 Mo   -0.00000    0.02143    0.01690
 14 Mo   -0.00000    0.02418   -0.00458
 15 O     0.00958    0.00146    0.01860
 16 O    -0.00958    0.00146    0.01860
 17 O    -0.00000    0.03968   -0.06362
 18 O    -0.00000    0.00760    0.02679
 19 Mo   -0.00000    0.02400    0.07538
 20 Mo    0.00000   -0.16590   -0.30638
 21 O    -0.12597    0.05189    0.12622
 22 O     0.12597    0.05189    0.12622
 23 O     0.00000   -0.04057   -0.03640
 24 O     0.00000   -0.00317    0.77008
 25 Mo   -0.00000    0.00636   -3.09216
 26 Mo    0.00000   -0.00326    2.36306
 27 O     2.47575   -0.00077   -0.42848
 28 O    -2.47575   -0.00077   -0.42848
 29 O    -0.00000    0.00835    2.36673
 30 O     0.00000   -0.00778   -3.02355
 31 Mo   -0.00000    0.20798    0.14507
 32 Mo    0.00000   -0.01152   -0.58367
 33 O     2.62093   -0.01921   -0.21587
 34 O    -2.62093   -0.01921   -0.21587
 35 O    -0.00000    0.06540    2.30774
 36 O    -0.00000    0.01117    0.03343
 37 Mo    0.00000   -0.01945    0.01523
 38 Mo    0.00000   -0.00683    0.00091
 39 O     0.00303   -0.00100    0.01077
 40 O    -0.00303   -0.00100    0.01077
 41 O    -0.00000    0.12333   -0.06376
 42 O     0.00000    0.00013    0.00311
 43 Mo    0.00000   -0.01286   -0.01999
 44 Mo    0.00000   -0.03847    0.04682
 45 O     0.06956    0.06291   -0.36770
 46 O    -0.06956    0.06291   -0.36770
 47 O     0.00000   -0.00276   -0.01590
 48 O    -0.00000    0.00386    0.76929
 49 Mo    0.00000   -0.00124   -3.08410
 50 Mo   -0.00000    0.00302    2.36392
 51 O     2.46524    0.00036   -0.42995
 52 O    -2.46524    0.00036   -0.42995
 53 O     0.00000   -0.00140    2.36657
 54 O    -0.00000    0.00523   -3.02648
 55 Mo   -0.00000    0.00315    0.38380
 56 Mo   -0.00000    0.00405   -0.58056
 57 O     2.61219    0.00296   -0.24420
 58 O    -2.61219    0.00296   -0.24420
 59 O     0.00000   -0.06131    2.32007
 60 O     0.00000   -0.01323    0.00272
 61 Mo    0.00000   -0.04536    0.00905
 62 Mo    0.00000   -0.03445   -0.00145
 63 O     0.00316   -0.01355    0.00181
 64 O    -0.00316   -0.01355    0.00181
 65 O     0.00000   -0.00895   -0.01228
 66 O    -0.00000    0.00828    0.01167
 67 Mo    0.00000    0.00170    0.07076
 68 Mo    0.00000   -0.09155    0.10726
 69 O     0.00696    0.05004   -0.03780
 70 O    -0.00696    0.05004   -0.03780
 71 O     0.00000   -0.05645   -0.05578
 72 N    -0.00000    0.03419    0.14377
 73 N     0.00000   -0.13780    0.68071

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    2.006523   24.610653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.972543   25.175482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:43  -4.10   +inf  -629.340581    3      1      
iter:   2  21:49:01  -4.70  -3.85  -629.342184    3      1      
iter:   3  21:51:18  -5.03  -3.16  -629.340231    3      1      
iter:   4  21:53:37  -5.46  -4.04  -629.339789    2      1      
iter:   5  21:55:55  -5.71  -4.27  -629.339422    3      1      
iter:   6  21:58:12  -5.93  -4.46  -629.339572    2      1      
iter:   7  22:00:22  -6.44  -4.74  -629.339513    2      1      
iter:   8  22:02:32  -6.45  -4.65  -629.339691    2      1      
iter:   9  22:04:42  -6.81  -4.90  -629.339651    2      1      
iter:  10  22:06:52  -7.15  -4.96  -629.339548    2      1      
iter:  11  22:08:59  -7.30  -4.64  -629.339628    2      1      
iter:  12  22:11:09  -7.80  -5.32  -629.339578    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243705, -43.622216, -0.030130) |e|*Ang

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

Kinetic:       +213.553319
Potential:     -419.881796
External:        +0.000000
XC:            -434.804926
Entropy (-ST):   -1.312410
Local:          +12.450030
--------------------------
Free energy:   -629.995783
Extrapolated:  -629.339578

Fermi level: -4.88874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.80849    0.06877
  0   316     -4.76101    0.04845
  0   317     -4.68221    0.02500
  0   318     -4.64134    0.01727

  1   315     -4.99162    0.32741
  1   316     -4.97922    0.31642
  1   317     -4.93296    0.27057
  1   318     -4.90123    0.23608



Forces in eV/Ang:
  0 O    -0.00000    0.00070    0.77453
  1 Mo    0.00000   -0.01170   -3.09195
  2 Mo    0.00000   -0.00009    2.37079
  3 O     2.47753    0.00084   -0.42792
  4 O    -2.47753    0.00084   -0.42792
  5 O    -0.00000    0.00312    2.36903
  6 O     0.00000   -0.00096   -3.05757
  7 Mo    0.00000   -0.19197    0.14719
  8 Mo   -0.00000    0.00119   -0.72235
  9 O     2.62259    0.02488   -0.21487
 10 O    -2.62259    0.02488   -0.21487
 11 O    -0.00000    0.00640    2.34131
 12 O    -0.00000    0.01051    0.02929
 13 Mo   -0.00000    0.02140    0.01656
 14 Mo   -0.00000    0.02418   -0.00507
 15 O     0.00960    0.00158    0.01851
 16 O    -0.00960    0.00158    0.01851
 17 O    -0.00000    0.04001   -0.06111
 18 O    -0.00000    0.00759    0.02668
 19 Mo   -0.00000    0.02448    0.07618
 20 Mo    0.00000   -0.16845   -0.30831
 21 O    -0.12705    0.05259    0.12690
 22 O     0.12705    0.05259    0.12690
 23 O     0.00000   -0.04055   -0.03616
 24 O     0.00000   -0.00317    0.77006
 25 Mo   -0.00000    0.00640   -3.09202
 26 Mo    0.00000   -0.00325    2.36320
 27 O     2.47607   -0.00076   -0.42845
 28 O    -2.47607   -0.00076   -0.42845
 29 O    -0.00000    0.00831    2.36719
 30 O     0.00000   -0.00779   -3.02336
 31 Mo   -0.00000    0.20798    0.14552
 32 Mo    0.00000   -0.01153   -0.58324
 33 O     2.62087   -0.01920   -0.21566
 34 O    -2.62087   -0.01920   -0.21566
 35 O    -0.00000    0.06541    2.30733
 36 O    -0.00000    0.01128    0.03339
 37 Mo    0.00000   -0.01892    0.01394
 38 Mo    0.00000   -0.00670    0.00051
 39 O     0.00307   -0.00109    0.01069
 40 O    -0.00307   -0.00109    0.01069
 41 O    -0.00000    0.12334   -0.06479
 42 O     0.00000    0.00014    0.00317
 43 Mo    0.00000   -0.01301   -0.01962
 44 Mo    0.00000   -0.03668    0.04700
 45 O     0.06942    0.06171   -0.37023
 46 O    -0.06942    0.06171   -0.37023
 47 O     0.00000   -0.00273   -0.01596
 48 O    -0.00000    0.00386    0.76926
 49 Mo    0.00000   -0.00122   -3.08398
 50 Mo   -0.00000    0.00301    2.36406
 51 O     2.46556    0.00036   -0.42991
 52 O    -2.46556    0.00036   -0.42991
 53 O     0.00000   -0.00138    2.36707
 54 O    -0.00000    0.00521   -3.02631
 55 Mo   -0.00000    0.00316    0.38426
 56 Mo   -0.00000    0.00405   -0.58012
 57 O     2.61219    0.00297   -0.24398
 58 O    -2.61219    0.00297   -0.24398
 59 O     0.00000   -0.06133    2.31962
 60 O     0.00000   -0.01310    0.00263
 61 Mo    0.00000   -0.04576    0.00876
 62 Mo    0.00000   -0.03457   -0.00186
 63 O     0.00318   -0.01354    0.00162
 64 O    -0.00318   -0.01354    0.00162
 65 O     0.00000   -0.00894   -0.01263
 66 O    -0.00000    0.00841    0.01164
 67 Mo    0.00000    0.00169    0.07130
 68 Mo    0.00000   -0.09181    0.10705
 69 O     0.00722    0.05057   -0.03859
 70 O    -0.00722    0.05057   -0.03859
 71 O     0.00000   -0.05667   -0.05600
 72 N    -0.00000    0.05211    0.17815
 73 N     0.00000   -0.23056    0.73192

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    2.007835   24.609416    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.978929   25.166097    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:37:00  -3.58   +inf  -629.341021    3      1      
iter:   2  22:39:13  -3.77  -3.21  -629.474554    3      1      
iter:   3  22:41:28  -4.08  -2.49  -629.331335    3      1      
iter:   4  22:43:44  -4.70  -4.10  -629.331254    2      1      
iter:   5  22:46:09  -5.11  -4.09  -629.330868    3      1      
iter:   6  22:48:30  -5.27  -4.24  -629.330641    2      1      
iter:   7  22:50:50  -5.46  -4.31  -629.330879    2      1      
iter:   8  22:53:09  -5.92  -4.62  -629.330613    2      1      
iter:   9  22:55:30  -6.17  -4.27  -629.330979    2      1      
iter:  10  22:57:49  -6.60  -4.81  -629.330918    2      1      
iter:  11  23:00:07  -6.77  -4.93  -629.330963    2      1      
iter:  12  23:02:28  -7.13  -4.65  -629.330890    2      1      
iter:  13  23:04:47  -7.32  -4.99  -629.330868    2      1      
iter:  14  23:07:05  -7.56  -5.18  -629.330941    2      1      

Converged after 14 iterations.

Dipole moment: (-59.243687, -43.621021, -0.031096) |e|*Ang

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

Kinetic:       +213.554652
Potential:     -419.872000
External:        +0.000000
XC:            -434.805509
Entropy (-ST):   -1.312683
Local:          +12.448257
--------------------------
Free energy:   -629.987282
Extrapolated:  -629.330941

Fermi level: -4.89010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81008    0.06888
  0   316     -4.76195    0.04829
  0   317     -4.68346    0.02498
  0   318     -4.64280    0.01728

  1   315     -4.99283    0.32728
  1   316     -4.98064    0.31647
  1   317     -4.93431    0.27056
  1   318     -4.90224    0.23569



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.77494
  1 Mo    0.00000   -0.01187   -3.09303
  2 Mo    0.00000   -0.00010    2.36905
  3 O     2.47640    0.00084   -0.42842
  4 O    -2.47640    0.00084   -0.42842
  5 O    -0.00000    0.00313    2.36793
  6 O     0.00000   -0.00098   -3.05880
  7 Mo    0.00000   -0.19200    0.14701
  8 Mo   -0.00000    0.00124   -0.72233
  9 O     2.62264    0.02482   -0.21487
 10 O    -2.62264    0.02482   -0.21487
 11 O    -0.00000    0.00641    2.34153
 12 O    -0.00000    0.01011    0.02917
 13 Mo   -0.00000    0.02276    0.01807
 14 Mo   -0.00000    0.02401   -0.00544
 15 O     0.00978    0.00162    0.01884
 16 O    -0.00978    0.00162    0.01884
 17 O    -0.00000    0.04350   -0.06389
 18 O    -0.00000    0.00749    0.02696
 19 Mo   -0.00000    0.02468    0.07727
 20 Mo    0.00000   -0.18310   -0.31238
 21 O    -0.12727    0.05229    0.12635
 22 O     0.12727    0.05229    0.12635
 23 O     0.00000   -0.04036   -0.03776
 24 O     0.00000   -0.00319    0.77042
 25 Mo   -0.00000    0.00650   -3.09311
 26 Mo    0.00000   -0.00324    2.36147
 27 O     2.47493   -0.00076   -0.42897
 28 O    -2.47493   -0.00076   -0.42897
 29 O    -0.00000    0.00827    2.36620
 30 O     0.00000   -0.00774   -3.02462
 31 Mo   -0.00000    0.20804    0.14531
 32 Mo    0.00000   -0.01154   -0.58325
 33 O     2.62082   -0.01915   -0.21570
 34 O    -2.62082   -0.01915   -0.21570
 35 O    -0.00000    0.06537    2.30759
 36 O    -0.00000    0.01203    0.03305
 37 Mo    0.00000   -0.01914    0.01285
 38 Mo    0.00000   -0.00657   -0.00039
 39 O     0.00351   -0.00107    0.01107
 40 O    -0.00351   -0.00107    0.01107
 41 O    -0.00000    0.12303   -0.06951
 42 O     0.00000    0.00022    0.00370
 43 Mo    0.00000   -0.01218   -0.01833
 44 Mo    0.00000   -0.03286    0.05948
 45 O     0.06714    0.06137   -0.37528
 46 O    -0.06714    0.06137   -0.37528
 47 O     0.00000   -0.00280   -0.01750
 48 O    -0.00000    0.00387    0.76955
 49 Mo    0.00000   -0.00114   -3.08502
 50 Mo   -0.00000    0.00302    2.36233
 51 O     2.46443    0.00037   -0.43042
 52 O    -2.46443    0.00037   -0.43042
 53 O     0.00000   -0.00135    2.36623
 54 O    -0.00000    0.00515   -3.02761
 55 Mo   -0.00000    0.00317    0.38410
 56 Mo   -0.00000    0.00398   -0.58029
 57 O     2.61234    0.00299   -0.24401
 58 O    -2.61234    0.00299   -0.24401
 59 O     0.00000   -0.06131    2.31977
 60 O     0.00000   -0.01300    0.00248
 61 Mo    0.00000   -0.04673    0.00891
 62 Mo    0.00000   -0.03462   -0.00233
 63 O     0.00349   -0.01354    0.00221
 64 O    -0.00349   -0.01354    0.00221
 65 O     0.00000   -0.00936   -0.01310
 66 O    -0.00000    0.00855    0.01165
 67 Mo    0.00000    0.00088    0.07341
 68 Mo    0.00000   -0.09310    0.10717
 69 O     0.00685    0.05113   -0.03956
 70 O    -0.00685    0.05113   -0.03956
 71 O     0.00000   -0.05700   -0.05723
 72 N    -0.00000    0.09137    0.15884
 73 N     0.00000   -0.23652    0.69808

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    2.011022   24.605775    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.999658   25.134438    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:12  -2.55   +inf  -629.310329    3      1      
iter:   2  23:41:36  -3.08  -2.98  -629.655518    3      1      
iter:   3  23:43:59  -3.49  -2.36  -629.309159    3      1      
iter:   4  23:46:22  -3.96  -3.30  -629.307294    3      1      
iter:   5  23:48:44  -4.14  -3.61  -629.304428    3      1      
iter:   6  23:51:02  -4.32  -3.66  -629.304718    3      1      
iter:   7  23:53:22  -4.58  -3.81  -629.305167    3      1      
iter:   8  23:55:41  -4.94  -4.12  -629.304444    2      1      
iter:   9  23:58:02  -5.24  -3.79  -629.305502    2      1      
iter:  10  00:00:21  -5.56  -4.20  -629.305227    3      1      
iter:  11  00:02:40  -6.05  -4.37  -629.304866    2      1      
iter:  12  00:05:00  -6.14  -4.14  -629.305245    3      1      
iter:  13  00:07:18  -6.42  -4.28  -629.305000    2      1      
iter:  14  00:09:36  -6.57  -4.70  -629.305134    2      1      
iter:  15  00:11:53  -6.71  -4.53  -629.304776    1      1      
iter:  16  00:14:03  -6.81  -4.36  -629.304973    2      1      
iter:  17  00:16:10  -6.78  -4.57  -629.305122    2      1      
iter:  18  00:18:17  -7.10  -4.64  -629.304951    2      1      
iter:  19  00:20:25  -7.26  -4.61  -629.305112    2      1      
iter:  20  00:22:32  -7.45  -4.91  -629.305060    2      1      

Converged after 20 iterations.

Dipole moment: (-59.243721, -43.615156, -0.039060) |e|*Ang

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

Kinetic:       +213.401935
Potential:     -419.717956
External:        +0.000000
XC:            -434.776828
Entropy (-ST):   -1.314483
Local:          +12.445031
--------------------------
Free energy:   -629.962301
Extrapolated:  -629.305060

Fermi level: -4.89746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81707    0.06871
  0   316     -4.76952    0.04837
  0   317     -4.69072    0.02496
  0   318     -4.64981    0.01723

  1   315     -5.00010    0.32721
  1   316     -4.98703    0.31558
  1   317     -4.94124    0.27011
  1   318     -4.90965    0.23576



Forces in eV/Ang:
  0 O    -0.00000    0.00077    0.77541
  1 Mo    0.00000   -0.01247   -3.09213
  2 Mo    0.00000   -0.00016    2.37068
  3 O     2.47685    0.00082   -0.42818
  4 O    -2.47685    0.00082   -0.42818
  5 O    -0.00000    0.00318    2.36733
  6 O     0.00000   -0.00108   -3.05819
  7 Mo    0.00000   -0.19194    0.14614
  8 Mo   -0.00000    0.00132   -0.72110
  9 O     2.62215    0.02464   -0.21525
 10 O    -2.62215    0.02464   -0.21525
 11 O    -0.00000    0.00645    2.34110
 12 O    -0.00000    0.00836    0.02880
 13 Mo   -0.00000    0.02785    0.02268
 14 Mo   -0.00000    0.02350   -0.00511
 15 O     0.00972    0.00156    0.01835
 16 O    -0.00972    0.00156    0.01835
 17 O    -0.00000    0.05508   -0.07410
 18 O    -0.00000    0.00758    0.02762
 19 Mo   -0.00000    0.02604    0.07987
 20 Mo    0.00000   -0.23480   -0.31735
 21 O    -0.13110    0.05245    0.12594
 22 O     0.13110    0.05245    0.12594
 23 O     0.00000   -0.04021   -0.04350
 24 O     0.00000   -0.00325    0.77074
 25 Mo   -0.00000    0.00683   -3.09225
 26 Mo    0.00000   -0.00319    2.36306
 27 O     2.47532   -0.00075   -0.42878
 28 O    -2.47532   -0.00075   -0.42878
 29 O    -0.00000    0.00804    2.36575
 30 O     0.00000   -0.00782   -3.02396
 31 Mo   -0.00000    0.20811    0.14432
 32 Mo    0.00000   -0.01151   -0.58236
 33 O     2.62000   -0.01904   -0.21625
 34 O    -2.62000   -0.01904   -0.21625
 35 O    -0.00000    0.06532    2.30739
 36 O    -0.00000    0.01471    0.03218
 37 Mo    0.00000   -0.01999    0.01076
 38 Mo    0.00000   -0.00637   -0.00058
 39 O     0.00454   -0.00071    0.01090
 40 O    -0.00454   -0.00071    0.01090
 41 O    -0.00000    0.12051   -0.08178
 42 O     0.00000    0.00001    0.00407
 43 Mo    0.00000   -0.01076   -0.01611
 44 Mo    0.00000   -0.01741    0.10011
 45 O     0.05959    0.05866   -0.39524
 46 O    -0.05959    0.05866   -0.39524
 47 O     0.00000   -0.00222   -0.02307
 48 O    -0.00000    0.00391    0.76959
 49 Mo    0.00000   -0.00082   -3.08417
 50 Mo   -0.00000    0.00300    2.36391
 51 O     2.46489    0.00038   -0.43021
 52 O    -2.46489    0.00038   -0.43021
 53 O     0.00000   -0.00124    2.36631
 54 O    -0.00000    0.00515   -3.02709
 55 Mo   -0.00000    0.00320    0.38308
 56 Mo   -0.00000    0.00377   -0.58000
 57 O     2.61229    0.00310   -0.24441
 58 O    -2.61229    0.00310   -0.24441
 59 O     0.00000   -0.06131    2.31926
 60 O     0.00000   -0.01270    0.00211
 61 Mo    0.00000   -0.05085    0.00987
 62 Mo    0.00000   -0.03449   -0.00175
 63 O     0.00338   -0.01362    0.00190
 64 O    -0.00338   -0.01362    0.00190
 65 O     0.00000   -0.01093   -0.01396
 66 O    -0.00000    0.00917    0.01076
 67 Mo    0.00000   -0.00091    0.07867
 68 Mo    0.00000   -0.09454    0.10735
 69 O     0.00510    0.05347   -0.04480
 70 O    -0.00510    0.05347   -0.04480
 71 O     0.00000   -0.05874   -0.06187
 72 N    -0.00000    0.23554    0.21357
 73 N     0.00000   -0.27770    0.60372

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      O    Mo  O          
          Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO Mo  O           
        OMo   O     OO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo O    Mo O O             
                 O                 
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.385217   17.528617    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.020194   19.010708    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388039   19.059926    ( 0.0000,  0.0000,  0.0000)
  15 O      1.494840   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  16 O      5.482763   -0.003261   19.039127    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.384249   20.548219    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.389359   21.005686    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.178421   22.622583    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.371596   22.461711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.994531   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  22 O      1.983072   -0.002116   22.579281    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.395099   24.130659    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.151615   17.527109    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.750499   19.012438    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.201644   19.192014    ( 0.0000,  0.0000,  0.0000)
  39 O      1.497102    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.480501    2.784538   19.042874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.149059   20.546293    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.196313   21.158745    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.608460   22.621957    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.118884   22.378212    ( 0.0000,  0.0000,  0.0000)
  45 O      4.978009    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  46 O      1.999594    2.767267   22.597636    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.134794   23.975320    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.920735   17.526925    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.535821   18.987779    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.872303   19.188060    ( 0.0000,  0.0000,  0.0000)
  63 O      1.531201    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  64 O      5.446402    5.539280   19.068617    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.925388   20.542205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.865369   21.164075    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.559507   22.878125    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    6.962893   22.375771    ( 0.0000,  0.0000,  0.0000)
  69 O      4.902544    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  70 O      2.075059    5.541153   22.774469    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.957465   24.006478    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    2.010491   24.604859    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.984914   25.155472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:49:18  -2.85   +inf  -629.334441    3      1      
iter:   2  00:51:30  -3.27  -2.99  -629.722312    3      1      
iter:   3  00:53:42  -3.59  -2.31  -629.323094    3      1      
iter:   4  00:55:55  -4.08  -3.29  -629.323472    3      1      
iter:   5  00:58:08  -4.48  -3.65  -629.322528    3      1      
iter:   6  01:00:21  -4.52  -4.02  -629.322417    3      1      
iter:   7  01:02:34  -4.98  -3.99  -629.322673    2      1      
iter:   8  01:04:46  -5.07  -4.01  -629.321906    2      1      
iter:   9  01:06:57  -5.48  -4.26  -629.322241    2      1      
iter:  10  01:09:08  -5.73  -4.39  -629.321774    2      1      
iter:  11  01:11:17  -6.01  -4.09  -629.322125    3      1      
iter:  12  01:13:27  -6.39  -4.68  -629.322120    2      1      
iter:  13  01:15:39  -6.69  -4.76  -629.322198    2      1      
iter:  14  01:17:56  -7.02  -4.75  -629.322188    2      1      
iter:  15  01:20:15  -7.05  -4.98  -629.322047    2      1      
iter:  16  01:22:34  -7.29  -4.74  -629.322309    2      1      
iter:  17  01:24:53  -7.47  -4.70  -629.322143    2      1      

Converged after 17 iterations.

Dipole moment: (-59.243745, -43.618887, -0.034440) |e|*Ang

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

Kinetic:       +213.639340
Potential:     -419.925340
External:        +0.000000
XC:            -434.827692
Entropy (-ST):   -1.313216
Local:          +12.448157
--------------------------
Free energy:   -629.978750
Extrapolated:  -629.322143

Fermi level: -4.89316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81294    0.06879
  0   316     -4.76534    0.04841
  0   317     -4.68655    0.02499
  0   318     -4.64581    0.01727

  1   315     -4.99600    0.32738
  1   316     -4.98335    0.31615
  1   317     -4.93722    0.27040
  1   318     -4.90553    0.23595



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.77474
  1 Mo    0.00000   -0.01202   -3.09283
  2 Mo    0.00000   -0.00011    2.36999
  3 O     2.47711    0.00083   -0.42806
  4 O    -2.47711    0.00083   -0.42806
  5 O    -0.00000    0.00312    2.36829
  6 O     0.00000   -0.00100   -3.05790
  7 Mo    0.00000   -0.19197    0.14701
  8 Mo   -0.00000    0.00131   -0.72168
  9 O     2.62247    0.02478   -0.21484
 10 O    -2.62247    0.02478   -0.21484
 11 O    -0.00000    0.00641    2.34157
 12 O    -0.00000    0.00993    0.02912
 13 Mo   -0.00000    0.02472    0.01969
 14 Mo   -0.00000    0.02402   -0.00516
 15 O     0.00968    0.00150    0.01850
 16 O    -0.00968    0.00150    0.01850
 17 O    -0.00000    0.04471   -0.07091
 18 O    -0.00000    0.00766    0.02705
 19 Mo   -0.00000    0.02478    0.07913
 20 Mo    0.00000   -0.19442   -0.31480
 21 O    -0.12757    0.05145    0.12635
 22 O     0.12757    0.05145    0.12635
 23 O     0.00000   -0.04040   -0.03741
 24 O     0.00000   -0.00321    0.77016
 25 Mo   -0.00000    0.00662   -3.09292
 26 Mo    0.00000   -0.00322    2.36240
 27 O     2.47563   -0.00076   -0.42861
 28 O    -2.47563   -0.00076   -0.42861
 29 O    -0.00000    0.00822    2.36667
 30 O     0.00000   -0.00781   -3.02369
 31 Mo   -0.00000    0.20804    0.14528
 32 Mo    0.00000   -0.01150   -0.58283
 33 O     2.62064   -0.01912   -0.21571
 34 O    -2.62064   -0.01912   -0.21571
 35 O    -0.00000    0.06536    2.30776
 36 O    -0.00000    0.01285    0.03297
 37 Mo    0.00000   -0.02083    0.01501
 38 Mo    0.00000   -0.00667    0.00007
 39 O     0.00363   -0.00085    0.01079
 40 O    -0.00363   -0.00085    0.01079
 41 O    -0.00000    0.12412   -0.07090
 42 O     0.00000    0.00020    0.00353
 43 Mo    0.00000   -0.01180   -0.01736
 44 Mo    0.00000   -0.02996    0.06719
 45 O     0.07025    0.06231   -0.38637
 46 O    -0.07025    0.06231   -0.38637
 47 O     0.00000   -0.00246   -0.01789
 48 O    -0.00000    0.00389    0.76926
 49 Mo    0.00000   -0.00112   -3.08486
 50 Mo   -0.00000    0.00300    2.36326
 51 O     2.46514    0.00037   -0.43007
 52 O    -2.46514    0.00037   -0.43007
 53 O     0.00000   -0.00130    2.36669
 54 O    -0.00000    0.00519   -3.02671
 55 Mo   -0.00000    0.00318    0.38399
 56 Mo   -0.00000    0.00381   -0.57966
 57 O     2.61237    0.00300   -0.24398
 58 O    -2.61237    0.00300   -0.24398
 59 O     0.00000   -0.06130    2.31989
 60 O     0.00000   -0.01337    0.00197
 61 Mo    0.00000   -0.04718    0.00911
 62 Mo    0.00000   -0.03458   -0.00182
 63 O     0.00330   -0.01356    0.00186
 64 O    -0.00330   -0.01356    0.00186
 65 O     0.00000   -0.00983   -0.01174
 66 O    -0.00000    0.00858    0.01122
 67 Mo    0.00000    0.00064    0.07591
 68 Mo    0.00000   -0.09321    0.10805
 69 O     0.00644    0.05225   -0.04165
 70 O    -0.00644    0.05225   -0.04165
 71 O     0.00000   -0.05774   -0.05792
 72 N    -0.00000    0.05055    0.14084
 73 N     0.00000   -0.12930    0.62950

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    2.011807   24.604559    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.990151   25.148586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:55:35  -3.80   +inf  -629.318443    3      1      
iter:   2  01:58:00  -4.34  -3.64  -629.327808    3      1      
iter:   3  02:00:24  -4.63  -2.96  -629.317589    3      1      
iter:   4  02:02:48  -5.07  -3.83  -629.316813    3      1      
iter:   5  02:05:11  -5.40  -4.35  -629.316645    3      1      
iter:   6  02:07:33  -5.54  -4.57  -629.316771    3      1      
iter:   7  02:09:52  -5.83  -4.60  -629.316642    2      1      
iter:   8  02:12:11  -6.11  -4.71  -629.316888    2      1      
iter:   9  02:14:32  -6.64  -4.57  -629.316652    2      1      
iter:  10  02:16:51  -6.91  -4.68  -629.316733    2      1      
iter:  11  02:19:10  -7.31  -4.97  -629.316749    2      1      
iter:  12  02:21:30  -7.41  -5.10  -629.316730    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243721, -43.618007, -0.035268) |e|*Ang

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

Kinetic:       +213.654869
Potential:     -419.934303
External:        +0.000000
XC:            -434.827267
Entropy (-ST):   -1.313499
Local:          +12.446721
--------------------------
Free energy:   -629.973479
Extrapolated:  -629.316730

Fermi level: -4.89382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81356    0.06877
  0   316     -4.76585    0.04836
  0   317     -4.68717    0.02498
  0   318     -4.64625    0.01724

  1   315     -4.99650    0.32724
  1   316     -4.98391    0.31606
  1   317     -4.93783    0.27035
  1   318     -4.90611    0.23586



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.77512
  1 Mo    0.00000   -0.01214   -3.09188
  2 Mo    0.00000   -0.00012    2.37070
  3 O     2.47701    0.00083   -0.42798
  4 O    -2.47701    0.00083   -0.42798
  5 O    -0.00000    0.00313    2.36794
  6 O     0.00000   -0.00103   -3.05774
  7 Mo    0.00000   -0.19198    0.14670
  8 Mo   -0.00000    0.00132   -0.72162
  9 O     2.62220    0.02478   -0.21505
 10 O    -2.62220    0.02478   -0.21505
 11 O    -0.00000    0.00642    2.34122
 12 O    -0.00000    0.00948    0.02889
 13 Mo   -0.00000    0.02531    0.01984
 14 Mo   -0.00000    0.02386   -0.00547
 15 O     0.00970    0.00156    0.01833
 16 O    -0.00970    0.00156    0.01833
 17 O    -0.00000    0.04726   -0.07204
 18 O    -0.00000    0.00754    0.02715
 19 Mo   -0.00000    0.02421    0.07781
 20 Mo    0.00000   -0.20562   -0.31960
 21 O    -0.12824    0.05165    0.12554
 22 O     0.12824    0.05165    0.12554
 23 O     0.00000   -0.04022   -0.03961
 24 O     0.00000   -0.00321    0.77050
 25 Mo   -0.00000    0.00669   -3.09199
 26 Mo    0.00000   -0.00322    2.36309
 27 O     2.47551   -0.00076   -0.42855
 28 O    -2.47551   -0.00076   -0.42855
 29 O    -0.00000    0.00817    2.36632
 30 O     0.00000   -0.00778   -3.02352
 31 Mo   -0.00000    0.20805    0.14494
 32 Mo    0.00000   -0.01149   -0.58270
 33 O     2.62031   -0.01913   -0.21591
 34 O    -2.62031   -0.01913   -0.21591
 35 O    -0.00000    0.06537    2.30724
 36 O    -0.00000    0.01335    0.03284
 37 Mo    0.00000   -0.02052    0.01291
 38 Mo    0.00000   -0.00647   -0.00036
 39 O     0.00391   -0.00085    0.01065
 40 O    -0.00391   -0.00085    0.01065
 41 O    -0.00000    0.12341   -0.07572
 42 O     0.00000    0.00028    0.00374
 43 Mo    0.00000   -0.01056   -0.01859
 44 Mo    0.00000   -0.02620    0.07515
 45 O     0.06752    0.06126   -0.39007
 46 O    -0.06752    0.06126   -0.39007
 47 O     0.00000   -0.00252   -0.02008
 48 O    -0.00000    0.00389    0.76955
 49 Mo    0.00000   -0.00105   -3.08393
 50 Mo   -0.00000    0.00301    2.36395
 51 O     2.46504    0.00037   -0.43000
 52 O    -2.46504    0.00037   -0.43000
 53 O     0.00000   -0.00127    2.36647
 54 O    -0.00000    0.00516   -3.02656
 55 Mo   -0.00000    0.00321    0.38369
 56 Mo   -0.00000    0.00379   -0.57966
 57 O     2.61224    0.00303   -0.24416
 58 O    -2.61224    0.00303   -0.24416
 59 O     0.00000   -0.06132    2.31925
 60 O     0.00000   -0.01321    0.00195
 61 Mo    0.00000   -0.04802    0.00851
 62 Mo    0.00000   -0.03467   -0.00192
 63 O     0.00356   -0.01356    0.00188
 64 O    -0.00356   -0.01356    0.00188
 65 O     0.00000   -0.01009   -0.01297
 66 O    -0.00000    0.00876    0.01100
 67 Mo    0.00000    0.00024    0.07574
 68 Mo    0.00000   -0.09419    0.10751
 69 O     0.00675    0.05293   -0.04286
 70 O    -0.00675    0.05293   -0.04286
 71 O     0.00000   -0.05808   -0.05961
 72 N    -0.00000    0.06671    0.15254
 73 N     0.00000   -0.14272    0.70789

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    2.013705   24.604328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.995195   25.143120    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:47:26  -3.92   +inf  -629.312159    2      1      
iter:   2  02:49:38  -4.09  -3.36  -629.401852    3      1      
iter:   3  02:51:51  -4.37  -2.66  -629.312249    3      1      
iter:   4  02:54:04  -4.94  -4.04  -629.312248    3      1      
iter:   5  02:56:17  -5.33  -4.34  -629.311932    2      1      
iter:   6  02:58:30  -5.59  -4.40  -629.312241    3      1      
iter:   7  03:00:43  -5.80  -4.60  -629.312021    2      1      
iter:   8  03:02:56  -6.20  -4.62  -629.312186    2      1      
iter:   9  03:05:08  -6.51  -4.90  -629.312063    2      1      
iter:  10  03:07:20  -6.92  -4.78  -629.312164    2      1      
iter:  11  03:09:31  -7.29  -4.88  -629.312144    2      1      
iter:  12  03:11:40  -7.58  -5.12  -629.312116    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243731, -43.617132, -0.036356) |e|*Ang

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

Kinetic:       +213.629697
Potential:     -419.908547
External:        +0.000000
XC:            -434.822454
Entropy (-ST):   -1.313800
Local:          +12.446088
--------------------------
Free energy:   -629.969016
Extrapolated:  -629.312116

Fermi level: -4.89484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81452    0.06874
  0   316     -4.76697    0.04839
  0   317     -4.68819    0.02497
  0   318     -4.64729    0.01724

  1   315     -4.99756    0.32728
  1   316     -4.98474    0.31588
  1   317     -4.93876    0.27025
  1   318     -4.90718    0.23592



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77506
  1 Mo    0.00000   -0.01223   -3.09149
  2 Mo    0.00000   -0.00013    2.37115
  3 O     2.47723    0.00083   -0.42768
  4 O    -2.47723    0.00083   -0.42768
  5 O    -0.00000    0.00314    2.36782
  6 O     0.00000   -0.00104   -3.05763
  7 Mo    0.00000   -0.19195    0.14690
  8 Mo   -0.00000    0.00134   -0.72110
  9 O     2.62222    0.02475   -0.21491
 10 O    -2.62222    0.02475   -0.21491
 11 O    -0.00000    0.00642    2.34175
 12 O    -0.00000    0.00927    0.02940
 13 Mo   -0.00000    0.02610    0.02113
 14 Mo   -0.00000    0.02382   -0.00488
 15 O     0.00964    0.00152    0.01845
 16 O    -0.00964    0.00152    0.01845
 17 O    -0.00000    0.04852   -0.07104
 18 O    -0.00000    0.00759    0.02734
 19 Mo   -0.00000    0.02561    0.07922
 20 Mo    0.00000   -0.21246   -0.32029
 21 O    -0.12927    0.05194    0.12621
 22 O     0.12927    0.05194    0.12621
 23 O     0.00000   -0.04030   -0.04009
 24 O     0.00000   -0.00322    0.77040
 25 Mo   -0.00000    0.00676   -3.09161
 26 Mo    0.00000   -0.00321    2.36355
 27 O     2.47573   -0.00075   -0.42825
 28 O    -2.47573   -0.00075   -0.42825
 29 O    -0.00000    0.00814    2.36625
 30 O     0.00000   -0.00783   -3.02344
 31 Mo   -0.00000    0.20805    0.14512
 32 Mo    0.00000   -0.01149   -0.58234
 33 O     2.62029   -0.01912   -0.21581
 34 O    -2.62029   -0.01912   -0.21581
 35 O    -0.00000    0.06534    2.30803
 36 O    -0.00000    0.01369    0.03312
 37 Mo    0.00000   -0.02052    0.01347
 38 Mo    0.00000   -0.00654    0.00029
 39 O     0.00400   -0.00076    0.01084
 40 O    -0.00400   -0.00076    0.01084
 41 O    -0.00000    0.12335   -0.07669
 42 O     0.00000    0.00023    0.00385
 43 Mo    0.00000   -0.01163   -0.01783
 44 Mo    0.00000   -0.02344    0.08013
 45 O     0.06731    0.06028   -0.39433
 46 O    -0.06731    0.06028   -0.39433
 47 O     0.00000   -0.00248   -0.02057
 48 O    -0.00000    0.00390    0.76942
 49 Mo    0.00000   -0.00102   -3.08354
 50 Mo   -0.00000    0.00301    2.36441
 51 O     2.46527    0.00037   -0.42970
 52 O    -2.46527    0.00037   -0.42970
 53 O     0.00000   -0.00125    2.36647
 54 O    -0.00000    0.00519   -3.02651
 55 Mo   -0.00000    0.00321    0.38383
 56 Mo   -0.00000    0.00375   -0.57932
 57 O     2.61233    0.00305   -0.24405
 58 O    -2.61233    0.00305   -0.24405
 59 O     0.00000   -0.06131    2.32002
 60 O     0.00000   -0.01322    0.00219
 61 Mo    0.00000   -0.04879    0.00963
 62 Mo    0.00000   -0.03460   -0.00126
 63 O     0.00330   -0.01358    0.00196
 64 O    -0.00330   -0.01358    0.00196
 65 O     0.00000   -0.01042   -0.01239
 66 O    -0.00000    0.00881    0.01102
 67 Mo    0.00000    0.00024    0.07661
 68 Mo    0.00000   -0.09425    0.10763
 69 O     0.00639    0.05350   -0.04387
 70 O    -0.00639    0.05350   -0.04387
 71 O     0.00000   -0.05831   -0.06008
 72 N    -0.00000    0.07182    0.16982
 73 N     0.00000   -0.14363    0.70462

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    2.014677   24.604328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.997269   25.141190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:35:19  -4.71   +inf  -629.310885    3      1      
iter:   2  03:37:40  -5.01  -3.80  -629.317837    3      1      
iter:   3  03:40:00  -5.18  -3.27  -629.309589    3      1      
iter:   4  03:42:20  -5.67  -3.64  -629.310595    3      1      
iter:   5  03:44:40  -6.20  -4.86  -629.310525    2      1      
iter:   6  03:46:59  -6.32  -4.99  -629.310556    2      1      
iter:   7  03:49:20  -6.63  -5.17  -629.310518    2      1      
iter:   8  03:51:39  -7.12  -5.09  -629.310575    2      1      
iter:   9  03:53:59  -7.46  -5.24  -629.310532    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243741, -43.616965, -0.037014) |e|*Ang

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

Kinetic:       +213.615205
Potential:     -419.893702
External:        +0.000000
XC:            -434.821293
Entropy (-ST):   -1.313883
Local:          +12.446199
--------------------------
Free energy:   -629.967473
Extrapolated:  -629.310532

Fermi level: -4.89549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81524    0.06877
  0   316     -4.76767    0.04841
  0   317     -4.68887    0.02498
  0   318     -4.64820    0.01728

  1   315     -4.99836    0.32741
  1   316     -4.98529    0.31579
  1   317     -4.93936    0.27020
  1   318     -4.90784    0.23593



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77497
  1 Mo    0.00000   -0.01226   -3.09250
  2 Mo    0.00000   -0.00013    2.36983
  3 O     2.47714    0.00084   -0.42833
  4 O    -2.47714    0.00084   -0.42833
  5 O    -0.00000    0.00314    2.36746
  6 O     0.00000   -0.00104   -3.05826
  7 Mo    0.00000   -0.19198    0.14663
  8 Mo   -0.00000    0.00134   -0.72148
  9 O     2.62249    0.02470   -0.21508
 10 O    -2.62249    0.02470   -0.21508
 11 O    -0.00000    0.00642    2.34174
 12 O    -0.00000    0.00921    0.02957
 13 Mo   -0.00000    0.02619    0.02157
 14 Mo   -0.00000    0.02380   -0.00438
 15 O     0.00982    0.00148    0.01893
 16 O    -0.00982    0.00148    0.01893
 17 O    -0.00000    0.04856   -0.07036
 18 O    -0.00000    0.00761    0.02766
 19 Mo   -0.00000    0.02554    0.07990
 20 Mo    0.00000   -0.21238   -0.31895
 21 O    -0.12984    0.05211    0.12749
 22 O     0.12984    0.05211    0.12749
 23 O     0.00000   -0.04021   -0.04055
 24 O     0.00000   -0.00323    0.77029
 25 Mo   -0.00000    0.00678   -3.09259
 26 Mo    0.00000   -0.00322    2.36226
 27 O     2.47563   -0.00076   -0.42890
 28 O    -2.47563   -0.00076   -0.42890
 29 O    -0.00000    0.00811    2.36596
 30 O     0.00000   -0.00782   -3.02401
 31 Mo   -0.00000    0.20809    0.14483
 32 Mo    0.00000   -0.01145   -0.58274
 33 O     2.62053   -0.01905   -0.21601
 34 O    -2.62053   -0.01905   -0.21601
 35 O    -0.00000    0.06532    2.30807
 36 O    -0.00000    0.01374    0.03312
 37 Mo    0.00000   -0.02041    0.01381
 38 Mo    0.00000   -0.00643    0.00078
 39 O     0.00416   -0.00073    0.01130
 40 O    -0.00416   -0.00073    0.01130
 41 O    -0.00000    0.12350   -0.07682
 42 O     0.00000    0.00017    0.00399
 43 Mo    0.00000   -0.01130   -0.01695
 44 Mo    0.00000   -0.02323    0.08379
 45 O     0.06689    0.06006   -0.39455
 46 O    -0.06689    0.06006   -0.39455
 47 O     0.00000   -0.00222   -0.02033
 48 O    -0.00000    0.00391    0.76931
 49 Mo    0.00000   -0.00101   -3.08451
 50 Mo   -0.00000    0.00301    2.36310
 51 O     2.46518    0.00037   -0.43034
 52 O    -2.46518    0.00037   -0.43034
 53 O     0.00000   -0.00124    2.36616
 54 O    -0.00000    0.00516   -3.02710
 55 Mo   -0.00000    0.00320    0.38360
 56 Mo   -0.00000    0.00373   -0.57971
 57 O     2.61255    0.00303   -0.24424
 58 O    -2.61255    0.00303   -0.24424
 59 O     0.00000   -0.06128    2.32003
 60 O     0.00000   -0.01314    0.00223
 61 Mo    0.00000   -0.04892    0.01027
 62 Mo    0.00000   -0.03468   -0.00078
 63 O     0.00323   -0.01358    0.00241
 64 O    -0.00323   -0.01358    0.00241
 65 O     0.00000   -0.01047   -0.01203
 66 O    -0.00000    0.00889    0.01104
 67 Mo    0.00000    0.00012    0.07801
 68 Mo    0.00000   -0.09470    0.10817
 69 O     0.00576    0.05353   -0.04331
 70 O    -0.00576    0.05353   -0.04331
 71 O     0.00000   -0.05867   -0.06005
 72 N    -0.00000    0.07558    0.17225
 73 N     0.00000   -0.14151    0.69094

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    2.018376   24.603917    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.003573   25.135753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:13:20  -3.78   +inf  -629.311481    3      1      
iter:   2  04:15:44  -4.05  -3.34  -629.371320    3      1      
iter:   3  04:18:06  -4.30  -2.64  -629.307028    3      1      
iter:   4  04:20:25  -4.82  -3.71  -629.306233    3      1      
iter:   5  04:22:44  -5.24  -4.37  -629.306008    2      1      
iter:   6  04:25:04  -5.41  -4.53  -629.305975    3      1      
iter:   7  04:27:24  -5.92  -4.72  -629.305922    2      1      
iter:   8  04:29:43  -6.05  -4.71  -629.306279    2      1      
iter:   9  04:32:02  -6.52  -4.40  -629.305888    2      1      
iter:  10  04:34:22  -6.77  -4.59  -629.306010    2      1      
iter:  11  04:36:41  -7.24  -4.85  -629.306015    2      1      
iter:  12  04:38:59  -7.47  -5.08  -629.305982    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243737, -43.616403, -0.037514) |e|*Ang

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

Kinetic:       +213.651854
Potential:     -419.918150
External:        +0.000000
XC:            -434.828231
Entropy (-ST):   -1.314026
Local:          +12.445558
--------------------------
Free energy:   -629.962994
Extrapolated:  -629.305982

Fermi level: -4.89600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81574    0.06877
  0   316     -4.76813    0.04839
  0   317     -4.68933    0.02497
  0   318     -4.64855    0.01726

  1   315     -4.99877    0.32732
  1   316     -4.98576    0.31576
  1   317     -4.93985    0.27018
  1   318     -4.90830    0.23588



Forces in eV/Ang:
  0 O    -0.00000    0.00073    0.77509
  1 Mo    0.00000   -0.01233   -3.09226
  2 Mo    0.00000   -0.00014    2.37021
  3 O     2.47710    0.00084   -0.42816
  4 O    -2.47710    0.00084   -0.42816
  5 O    -0.00000    0.00311    2.36784
  6 O     0.00000   -0.00106   -3.05780
  7 Mo    0.00000   -0.19196    0.14674
  8 Mo   -0.00000    0.00139   -0.72140
  9 O     2.62223    0.02472   -0.21510
 10 O    -2.62223    0.02472   -0.21510
 11 O    -0.00000    0.00642    2.34103
 12 O    -0.00000    0.00903    0.02923
 13 Mo   -0.00000    0.02649    0.02057
 14 Mo   -0.00000    0.02385   -0.00563
 15 O     0.00986    0.00154    0.01849
 16 O    -0.00986    0.00154    0.01849
 17 O    -0.00000    0.04885   -0.06973
 18 O    -0.00000    0.00754    0.02776
 19 Mo   -0.00000    0.02620    0.08055
 20 Mo    0.00000   -0.21556   -0.32288
 21 O    -0.13028    0.05262    0.12798
 22 O     0.13028    0.05262    0.12798
 23 O     0.00000   -0.04025   -0.04009
 24 O     0.00000   -0.00324    0.77036
 25 Mo   -0.00000    0.00685   -3.09236
 26 Mo    0.00000   -0.00322    2.36260
 27 O     2.47559   -0.00076   -0.42874
 28 O    -2.47559   -0.00076   -0.42874
 29 O    -0.00000    0.00808    2.36637
 30 O     0.00000   -0.00781   -3.02360
 31 Mo   -0.00000    0.20807    0.14496
 32 Mo    0.00000   -0.01150   -0.58265
 33 O     2.62024   -0.01907   -0.21601
 34 O    -2.62024   -0.01907   -0.21601
 35 O    -0.00000    0.06534    2.30739
 36 O    -0.00000    0.01402    0.03286
 37 Mo    0.00000   -0.02017    0.01201
 38 Mo    0.00000   -0.00630   -0.00065
 39 O     0.00431   -0.00072    0.01084
 40 O    -0.00431   -0.00072    0.01084
 41 O    -0.00000    0.12383   -0.08031
 42 O     0.00000    0.00006    0.00365
 43 Mo    0.00000   -0.01170   -0.01714
 44 Mo    0.00000   -0.02019    0.08661
 45 O     0.06823    0.05889   -0.39962
 46 O    -0.06823    0.05889   -0.39962
 47 O     0.00000   -0.00309   -0.02011
 48 O    -0.00000    0.00392    0.76937
 49 Mo    0.00000   -0.00101   -3.08429
 50 Mo   -0.00000    0.00302    2.36346
 51 O     2.46514    0.00038   -0.43018
 52 O    -2.46514    0.00038   -0.43018
 53 O     0.00000   -0.00119    2.36661
 54 O    -0.00000    0.00517   -3.02668
 55 Mo   -0.00000    0.00322    0.38384
 56 Mo   -0.00000    0.00371   -0.57955
 57 O     2.61239    0.00304   -0.24424
 58 O    -2.61239    0.00304   -0.24424
 59 O     0.00000   -0.06132    2.31921
 60 O     0.00000   -0.01307    0.00166
 61 Mo    0.00000   -0.04946    0.00910
 62 Mo    0.00000   -0.03490   -0.00212
 63 O     0.00311   -0.01359    0.00184
 64 O    -0.00311   -0.01359    0.00184
 65 O     0.00000   -0.01066   -0.01301
 66 O    -0.00000    0.00915    0.01053
 67 Mo    0.00000    0.00021    0.07840
 68 Mo    0.00000   -0.09540    0.10845
 69 O     0.00608    0.05444   -0.04460
 70 O    -0.00608    0.05444   -0.04460
 71 O     0.00000   -0.05813   -0.05981
 72 N    -0.00000    0.02867    0.19361
 73 N     0.00000   -0.16714    0.72732

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    2.017052   24.603380    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.001432   25.136758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:58:11  -4.79   +inf  -629.307148    2      1      
iter:   2  05:00:24  -5.55  -4.45  -629.306405    2      1      
iter:   3  05:02:36  -5.99  -4.07  -629.307127    2      1      
iter:   4  05:04:49  -6.35  -4.43  -629.306787    2      1      
iter:   5  05:07:03  -6.52  -4.46  -629.306855    2      1      
iter:   6  05:09:16  -6.78  -5.12  -629.306859    2      1      
iter:   7  05:11:30  -7.20  -5.28  -629.306874    2      1      
iter:   8  05:13:43  -7.49  -5.30  -629.306833    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243727, -43.616354, -0.037604) |e|*Ang

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

Kinetic:       +213.652783
Potential:     -419.917408
External:        +0.000000
XC:            -434.830228
Entropy (-ST):   -1.314043
Local:          +12.445043
--------------------------
Free energy:   -629.963854
Extrapolated:  -629.306833

Fermi level: -4.89589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81552    0.06872
  0   316     -4.76813    0.04844
  0   317     -4.68927    0.02498
  0   318     -4.64840    0.01725

  1   315     -4.99870    0.32735
  1   316     -4.98561    0.31571
  1   317     -4.93975    0.27019
  1   318     -4.90828    0.23597



Forces in eV/Ang:
  0 O    -0.00000    0.00072    0.77512
  1 Mo    0.00000   -0.01227   -3.09170
  2 Mo    0.00000   -0.00014    2.37077
  3 O     2.47735    0.00092   -0.42792
  4 O    -2.47735    0.00092   -0.42792
  5 O    -0.00000    0.00312    2.36775
  6 O     0.00000   -0.00106   -3.05773
  7 Mo    0.00000   -0.19191    0.14714
  8 Mo   -0.00000    0.00136   -0.72092
  9 O     2.62229    0.02475   -0.21489
 10 O    -2.62229    0.02475   -0.21489
 11 O    -0.00000    0.00643    2.34163
 12 O    -0.00000    0.00908    0.02937
 13 Mo   -0.00000    0.02665    0.02105
 14 Mo   -0.00000    0.02376   -0.00530
 15 O     0.00969    0.00154    0.01844
 16 O    -0.00969    0.00154    0.01844
 17 O    -0.00000    0.04909   -0.07218
 18 O    -0.00000    0.00753    0.02710
 19 Mo   -0.00000    0.02537    0.07997
 20 Mo    0.00000   -0.21277   -0.31992
 21 O    -0.12990    0.05223    0.12716
 22 O     0.12990    0.05223    0.12716
 23 O     0.00000   -0.04010   -0.04083
 24 O     0.00000   -0.00328    0.77036
 25 Mo   -0.00000    0.00678   -3.09179
 26 Mo    0.00000   -0.00328    2.36328
 27 O     2.47584   -0.00085   -0.42850
 28 O    -2.47584   -0.00085   -0.42850
 29 O    -0.00000    0.00805    2.36635
 30 O     0.00000   -0.00785   -3.02342
 31 Mo   -0.00000    0.20803    0.14533
 32 Mo    0.00000   -0.01149   -0.58219
 33 O     2.62031   -0.01910   -0.21580
 34 O    -2.62031   -0.01910   -0.21580
 35 O    -0.00000    0.06532    2.30778
 36 O    -0.00000    0.01408    0.03305
 37 Mo    0.00000   -0.02051    0.01289
 38 Mo    0.00000   -0.00641   -0.00005
 39 O     0.00417   -0.00077    0.01081
 40 O    -0.00417   -0.00077    0.01081
 41 O    -0.00000    0.12377   -0.07971
 42 O     0.00000    0.00025    0.00382
 43 Mo    0.00000   -0.01081   -0.01662
 44 Mo    0.00000   -0.02318    0.09098
 45 O     0.06625    0.05967   -0.39661
 46 O    -0.06625    0.05967   -0.39661
 47 O     0.00000   -0.00240   -0.02092
 48 O    -0.00000    0.00398    0.76937
 49 Mo    0.00000   -0.00100   -3.08369
 50 Mo   -0.00000    0.00308    2.36411
 51 O     2.46550    0.00039   -0.42992
 52 O    -2.46550    0.00039   -0.42992
 53 O     0.00000   -0.00116    2.36656
 54 O    -0.00000    0.00519   -3.02653
 55 Mo   -0.00000    0.00321    0.38411
 56 Mo   -0.00000    0.00372   -0.57907
 57 O     2.61248    0.00303   -0.24404
 58 O    -2.61248    0.00303   -0.24404
 59 O     0.00000   -0.06129    2.31968
 60 O     0.00000   -0.01320    0.00206
 61 Mo    0.00000   -0.04926    0.00954
 62 Mo    0.00000   -0.03469   -0.00142
 63 O     0.00329   -0.01356    0.00193
 64 O    -0.00329   -0.01356    0.00193
 65 O     0.00000   -0.01054   -0.01276
 66 O    -0.00000    0.00896    0.01071
 67 Mo    0.00000   -0.00002    0.07842
 68 Mo    0.00000   -0.09583    0.10803
 69 O     0.00589    0.05384   -0.04406
 70 O    -0.00589    0.05384   -0.04406
 71 O     0.00000   -0.05886   -0.06070
 72 N    -0.00000    0.05382    0.17056
 73 N     0.00000   -0.13671    0.70493

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    2.016372   24.602591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.999875   25.137510    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:36:36  -4.90   +inf  -629.312843    3      1      
iter:   2  05:38:48  -4.30  -3.40  -629.354809    3      1      
iter:   3  05:41:01  -4.53  -2.70  -629.308011    3      1      
iter:   4  05:43:14  -5.28  -3.95  -629.307443    3      1      
iter:   5  05:45:28  -5.77  -4.67  -629.307486    2      1      
iter:   6  05:47:42  -6.10  -5.04  -629.307400    2      1      
iter:   7  05:50:02  -6.41  -5.02  -629.307466    2      1      
iter:   8  05:52:22  -6.79  -5.22  -629.307428    2      1      
iter:   9  05:54:40  -7.08  -5.33  -629.307437    2      1      
iter:  10  05:56:59  -7.36  -5.49  -629.307424    2      1      
iter:  11  05:59:18  -7.62  -5.38  -629.307453    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243732, -43.616333, -0.037583) |e|*Ang

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

Kinetic:       +213.666884
Potential:     -419.928904
External:        +0.000000
XC:            -434.833720
Entropy (-ST):   -1.313922
Local:          +12.445248
--------------------------
Free energy:   -629.964414
Extrapolated:  -629.307453

Fermi level: -4.89605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81575    0.06875
  0   316     -4.76806    0.04835
  0   317     -4.68935    0.02497
  0   318     -4.64842    0.01723

  1   315     -4.99868    0.32720
  1   316     -4.98595    0.31588
  1   317     -4.93995    0.27023
  1   318     -4.90830    0.23582



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77534
  1 Mo    0.00000   -0.01231   -3.09193
  2 Mo    0.00000   -0.00013    2.37022
  3 O     2.47685    0.00082   -0.42813
  4 O    -2.47685    0.00082   -0.42813
  5 O    -0.00000    0.00313    2.36736
  6 O     0.00000   -0.00105   -3.05817
  7 Mo    0.00000   -0.19198    0.14692
  8 Mo   -0.00000    0.00137   -0.72126
  9 O     2.62205    0.02472   -0.21515
 10 O    -2.62205    0.02472   -0.21515
 11 O    -0.00000    0.00643    2.34109
 12 O    -0.00000    0.00909    0.02897
 13 Mo   -0.00000    0.02672    0.02042
 14 Mo   -0.00000    0.02376   -0.00587
 15 O     0.00975    0.00153    0.01816
 16 O    -0.00975    0.00153    0.01816
 17 O    -0.00000    0.04880   -0.07427
 18 O    -0.00000    0.00753    0.02733
 19 Mo   -0.00000    0.02552    0.07970
 20 Mo    0.00000   -0.21270   -0.31984
 21 O    -0.12889    0.05170    0.12624
 22 O     0.12889    0.05170    0.12624
 23 O     0.00000   -0.04014   -0.04052
 24 O     0.00000   -0.00324    0.77063
 25 Mo   -0.00000    0.00684   -3.09204
 26 Mo    0.00000   -0.00321    2.36261
 27 O     2.47534   -0.00075   -0.42872
 28 O    -2.47534   -0.00075   -0.42872
 29 O    -0.00000    0.00811    2.36589
 30 O     0.00000   -0.00780   -3.02396
 31 Mo   -0.00000    0.20810    0.14510
 32 Mo    0.00000   -0.01146   -0.58256
 33 O     2.62010   -0.01906   -0.21607
 34 O    -2.62010   -0.01906   -0.21607
 35 O    -0.00000    0.06534    2.30734
 36 O    -0.00000    0.01406    0.03258
 37 Mo    0.00000   -0.02089    0.01272
 38 Mo    0.00000   -0.00641   -0.00091
 39 O     0.00424   -0.00077    0.01054
 40 O    -0.00424   -0.00077    0.01054
 41 O    -0.00000    0.12393   -0.07991
 42 O     0.00000    0.00019    0.00370
 43 Mo    0.00000   -0.01100   -0.01690
 44 Mo    0.00000   -0.02313    0.09036
 45 O     0.06789    0.06049   -0.39819
 46 O    -0.06789    0.06049   -0.39819
 47 O     0.00000   -0.00292   -0.02056
 48 O    -0.00000    0.00392    0.76964
 49 Mo    0.00000   -0.00102   -3.08395
 50 Mo   -0.00000    0.00300    2.36345
 51 O     2.46488    0.00038   -0.43015
 52 O    -2.46488    0.00038   -0.43015
 53 O     0.00000   -0.00122    2.36611
 54 O    -0.00000    0.00514   -3.02705
 55 Mo   -0.00000    0.00321    0.38392
 56 Mo   -0.00000    0.00367   -0.57940
 57 O     2.61221    0.00303   -0.24433
 58 O    -2.61221    0.00303   -0.24433
 59 O     0.00000   -0.06130    2.31927
 60 O     0.00000   -0.01323    0.00151
 61 Mo    0.00000   -0.04908    0.00879
 62 Mo    0.00000   -0.03469   -0.00226
 63 O     0.00334   -0.01356    0.00173
 64 O    -0.00334   -0.01356    0.00173
 65 O     0.00000   -0.01061   -0.01296
 66 O    -0.00000    0.00900    0.01054
 67 Mo    0.00000   -0.00021    0.07839
 68 Mo    0.00000   -0.09586    0.10878
 69 O     0.00605    0.05385   -0.04436
 70 O    -0.00605    0.05385   -0.04436
 71 O     0.00000   -0.05820   -0.06020
 72 N    -0.00000    0.04775    0.16595
 73 N     0.00000   -0.12169    0.69647

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    2.016670   24.602184    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.000016   25.137485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:20  -5.24   +inf  -629.310445    3      1      
iter:   2  06:18:44  -3.85  -3.17  -629.515709    3      1      
iter:   3  06:21:06  -4.08  -2.46  -629.307370    3      1      
iter:   4  06:23:27  -4.76  -3.88  -629.307479    3      1      
iter:   5  06:25:45  -5.28  -4.57  -629.307383    2      1      
iter:   6  06:28:06  -5.67  -4.92  -629.307398    1      1      
iter:   7  06:30:25  -5.96  -5.06  -629.307330    2      1      
iter:   8  06:32:44  -6.31  -5.44  -629.307345    2      1      
iter:   9  06:35:03  -6.65  -5.53  -629.307353    2      1      
iter:  10  06:37:22  -6.91  -5.53  -629.307353    2      1      
iter:  11  06:39:41  -7.25  -5.58  -629.307369    2      1      
iter:  12  06:41:54  -7.46  -5.42  -629.307333    2      1      

Converged after 12 iterations.

Dipole moment: (-59.243731, -43.616272, -0.037960) |e|*Ang

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

Kinetic:       +213.663995
Potential:     -419.926884
External:        +0.000000
XC:            -434.832856
Entropy (-ST):   -1.313979
Local:          +12.445401
--------------------------
Free energy:   -629.964323
Extrapolated:  -629.307333

Fermi level: -4.89636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81602    0.06874
  0   316     -4.76853    0.04841
  0   317     -4.68971    0.02498
  0   318     -4.64889    0.01726

  1   315     -4.99915    0.32734
  1   316     -4.98615    0.31578
  1   317     -4.94021    0.27018
  1   318     -4.90873    0.23595



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77505
  1 Mo    0.00000   -0.01229   -3.09167
  2 Mo    0.00000   -0.00013    2.37064
  3 O     2.47729    0.00083   -0.42785
  4 O    -2.47729    0.00083   -0.42785
  5 O    -0.00000    0.00312    2.36791
  6 O     0.00000   -0.00105   -3.05757
  7 Mo    0.00000   -0.19194    0.14717
  8 Mo   -0.00000    0.00137   -0.72080
  9 O     2.62225    0.02472   -0.21480
 10 O    -2.62225    0.02472   -0.21480
 11 O    -0.00000    0.00642    2.34188
 12 O    -0.00000    0.00919    0.02957
 13 Mo   -0.00000    0.02670    0.02160
 14 Mo   -0.00000    0.02378   -0.00462
 15 O     0.00968    0.00147    0.01875
 16 O    -0.00968    0.00147    0.01875
 17 O    -0.00000    0.04844   -0.07409
 18 O    -0.00000    0.00755    0.02746
 19 Mo   -0.00000    0.02545    0.07988
 20 Mo    0.00000   -0.21163   -0.31817
 21 O    -0.12924    0.05158    0.12670
 22 O     0.12924    0.05158    0.12670
 23 O     0.00000   -0.04013   -0.04087
 24 O     0.00000   -0.00323    0.77035
 25 Mo   -0.00000    0.00683   -3.09179
 26 Mo    0.00000   -0.00321    2.36305
 27 O     2.47578   -0.00075   -0.42842
 28 O    -2.47578   -0.00075   -0.42842
 29 O    -0.00000    0.00811    2.36645
 30 O     0.00000   -0.00783   -3.02337
 31 Mo   -0.00000    0.20805    0.14535
 32 Mo    0.00000   -0.01144   -0.58215
 33 O     2.62031   -0.01906   -0.21571
 34 O    -2.62031   -0.01906   -0.21571
 35 O    -0.00000    0.06532    2.30813
 36 O    -0.00000    0.01403    0.03320
 37 Mo    0.00000   -0.02100    0.01438
 38 Mo    0.00000   -0.00648    0.00064
 39 O     0.00415   -0.00070    0.01111
 40 O    -0.00415   -0.00070    0.01111
 41 O    -0.00000    0.12427   -0.07901
 42 O     0.00000    0.00019    0.00366
 43 Mo    0.00000   -0.01100   -0.01694
 44 Mo    0.00000   -0.02402    0.08955
 45 O     0.06833    0.06067   -0.39883
 46 O    -0.06833    0.06067   -0.39883
 47 O     0.00000   -0.00249   -0.02093
 48 O    -0.00000    0.00391    0.76937
 49 Mo    0.00000   -0.00104   -3.08371
 50 Mo   -0.00000    0.00300    2.36390
 51 O     2.46532    0.00038   -0.42987
 52 O    -2.46532    0.00038   -0.42987
 53 O     0.00000   -0.00121    2.36663
 54 O    -0.00000    0.00518   -3.02646
 55 Mo   -0.00000    0.00321    0.38408
 56 Mo   -0.00000    0.00366   -0.57897
 57 O     2.61241    0.00303   -0.24396
 58 O    -2.61241    0.00303   -0.24396
 59 O     0.00000   -0.06128    2.32008
 60 O     0.00000   -0.01331    0.00207
 61 Mo    0.00000   -0.04895    0.00986
 62 Mo    0.00000   -0.03464   -0.00083
 63 O     0.00314   -0.01355    0.00230
 64 O    -0.00314   -0.01355    0.00230
 65 O     0.00000   -0.01060   -0.01215
 66 O    -0.00000    0.00898    0.01060
 67 Mo    0.00000   -0.00010    0.07859
 68 Mo    0.00000   -0.09567    0.10863
 69 O     0.00574    0.05387   -0.04420
 70 O    -0.00574    0.05387   -0.04420
 71 O     0.00000   -0.05862   -0.06058
 72 N    -0.00000    0.04424    0.16866
 73 N     0.00000   -0.12760    0.69047

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    2.016766   24.601948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.999801   25.137988    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:49:34  -5.73   +inf  -629.310398    2      1      
iter:   2  06:51:47  -4.68  -3.62  -629.324164    3      1      
iter:   3  06:54:00  -4.81  -2.89  -629.307810    3      1      
iter:   4  06:56:12  -5.64  -4.46  -629.307736    2      1      
iter:   5  06:58:23  -6.13  -5.02  -629.307706    2      1      
iter:   6  07:00:33  -6.53  -5.27  -629.307671    2      1      
iter:   7  07:02:43  -6.86  -5.34  -629.307696    2      1      
iter:   8  07:04:51  -7.25  -5.65  -629.307681    1      1      
iter:   9  07:06:59  -7.49  -5.43  -629.307701    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243743, -43.616147, -0.038191) |e|*Ang

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

Kinetic:       +213.649449
Potential:     -419.915308
External:        +0.000000
XC:            -434.830530
Entropy (-ST):   -1.313919
Local:          +12.445648
--------------------------
Free energy:   -629.964660
Extrapolated:  -629.307701

Fermi level: -4.89659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81630    0.06876
  0   316     -4.76869    0.04838
  0   317     -4.68991    0.02497
  0   318     -4.64914    0.01726

  1   315     -4.99935    0.32731
  1   316     -4.98646    0.31586
  1   317     -4.94045    0.27019
  1   318     -4.90891    0.23590



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77538
  1 Mo    0.00000   -0.01229   -3.09223
  2 Mo    0.00000   -0.00013    2.37031
  3 O     2.47693    0.00083   -0.42824
  4 O    -2.47693    0.00083   -0.42824
  5 O    -0.00000    0.00312    2.36703
  6 O     0.00000   -0.00104   -3.05859
  7 Mo    0.00000   -0.19196    0.14635
  8 Mo   -0.00000    0.00138   -0.72155
  9 O     2.62221    0.02471   -0.21541
 10 O    -2.62221    0.02471   -0.21541
 11 O    -0.00000    0.00642    2.34091
 12 O    -0.00000    0.00921    0.02870
 13 Mo   -0.00000    0.02668    0.02067
 14 Mo   -0.00000    0.02382   -0.00524
 15 O     0.00979    0.00152    0.01828
 16 O    -0.00979    0.00152    0.01828
 17 O    -0.00000    0.04818   -0.07502
 18 O    -0.00000    0.00755    0.02741
 19 Mo   -0.00000    0.02556    0.07965
 20 Mo    0.00000   -0.20975   -0.31696
 21 O    -0.12876    0.05139    0.12643
 22 O     0.12876    0.05139    0.12643
 23 O     0.00000   -0.04014   -0.04094
 24 O     0.00000   -0.00324    0.77067
 25 Mo   -0.00000    0.00684   -3.09234
 26 Mo    0.00000   -0.00321    2.36271
 27 O     2.47543   -0.00075   -0.42882
 28 O    -2.47543   -0.00075   -0.42882
 29 O    -0.00000    0.00812    2.36556
 30 O     0.00000   -0.00780   -3.02435
 31 Mo   -0.00000    0.20808    0.14454
 32 Mo    0.00000   -0.01145   -0.58291
 33 O     2.62028   -0.01904   -0.21632
 34 O    -2.62028   -0.01904   -0.21632
 35 O    -0.00000    0.06535    2.30721
 36 O    -0.00000    0.01400    0.03232
 37 Mo    0.00000   -0.02115    0.01364
 38 Mo    0.00000   -0.00649   -0.00021
 39 O     0.00424   -0.00075    0.01061
 40 O    -0.00424   -0.00075    0.01061
 41 O    -0.00000    0.12445   -0.07937
 42 O     0.00000    0.00018    0.00347
 43 Mo    0.00000   -0.01111   -0.01707
 44 Mo    0.00000   -0.02467    0.08962
 45 O     0.06889    0.06100   -0.39871
 46 O    -0.06889    0.06100   -0.39871
 47 O     0.00000   -0.00256   -0.02095
 48 O    -0.00000    0.00391    0.76970
 49 Mo    0.00000   -0.00105   -3.08426
 50 Mo   -0.00000    0.00300    2.36356
 51 O     2.46497    0.00038   -0.43027
 52 O    -2.46497    0.00038   -0.43027
 53 O     0.00000   -0.00122    2.36575
 54 O    -0.00000    0.00514   -3.02743
 55 Mo   -0.00000    0.00321    0.38332
 56 Mo   -0.00000    0.00365   -0.57968
 57 O     2.61236    0.00303   -0.24457
 58 O    -2.61236    0.00303   -0.24457
 59 O     0.00000   -0.06131    2.31916
 60 O     0.00000   -0.01330    0.00116
 61 Mo    0.00000   -0.04884    0.00895
 62 Mo    0.00000   -0.03467   -0.00169
 63 O     0.00335   -0.01355    0.00180
 64 O    -0.00335   -0.01355    0.00180
 65 O     0.00000   -0.01061   -0.01246
 66 O    -0.00000    0.00900    0.01044
 67 Mo    0.00000   -0.00009    0.07848
 68 Mo    0.00000   -0.09591    0.10875
 69 O     0.00594    0.05389   -0.04422
 70 O    -0.00594    0.05389   -0.04422
 71 O     0.00000   -0.05854   -0.06060
 72 N    -0.00000    0.04881    0.17863
 73 N     0.00000   -0.13653    0.69020

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    2.017077   24.601906    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.000528   25.137524    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:18  -5.73   +inf  -629.307019    3      1      
iter:   2  07:19:31  -6.22  -4.44  -629.308106    2      1      
iter:   3  07:21:44  -6.42  -4.00  -629.307023    2      1      
iter:   4  07:23:57  -6.92  -4.36  -629.307333    2      1      
iter:   5  07:26:09  -7.10  -4.67  -629.307194    2      1      
iter:   6  07:28:22  -7.16  -4.99  -629.307256    2      1      
iter:   7  07:30:36  -7.80  -5.39  -629.307239    2      1      

Converged after 7 iterations.

Dipole moment: (-59.243753, -43.616164, -0.038507) |e|*Ang

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

Kinetic:       +213.608183
Potential:     -419.879964
External:        +0.000000
XC:            -434.824039
Entropy (-ST):   -1.314019
Local:          +12.445592
--------------------------
Free energy:   -629.964248
Extrapolated:  -629.307239

Fermi level: -4.89687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81653    0.06873
  0   316     -4.76911    0.04843
  0   317     -4.69023    0.02498
  0   318     -4.64947    0.01727

  1   315     -4.99972    0.32738
  1   316     -4.98663    0.31576
  1   317     -4.94069    0.27015
  1   318     -4.90928    0.23600



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77498
  1 Mo    0.00000   -0.01230   -3.09190
  2 Mo    0.00000   -0.00013    2.37041
  3 O     2.47730    0.00082   -0.42794
  4 O    -2.47730    0.00082   -0.42794
  5 O    -0.00000    0.00311    2.36794
  6 O     0.00000   -0.00104   -3.05769
  7 Mo    0.00000   -0.19197    0.14725
  8 Mo   -0.00000    0.00137   -0.72071
  9 O     2.62228    0.02471   -0.21479
 10 O    -2.62228    0.02471   -0.21479
 11 O    -0.00000    0.00642    2.34148
 12 O    -0.00000    0.00922    0.02941
 13 Mo   -0.00000    0.02669    0.02113
 14 Mo   -0.00000    0.02379   -0.00493
 15 O     0.00969    0.00147    0.01852
 16 O    -0.00969    0.00147    0.01852
 17 O    -0.00000    0.04818   -0.07505
 18 O    -0.00000    0.00752    0.02725
 19 Mo   -0.00000    0.02561    0.08073
 20 Mo    0.00000   -0.20952   -0.31386
 21 O    -0.12894    0.05124    0.12724
 22 O     0.12894    0.05124    0.12724
 23 O     0.00000   -0.04012   -0.04085
 24 O     0.00000   -0.00324    0.77027
 25 Mo   -0.00000    0.00685   -3.09201
 26 Mo    0.00000   -0.00320    2.36280
 27 O     2.47579   -0.00075   -0.42852
 28 O    -2.47579   -0.00075   -0.42852
 29 O    -0.00000    0.00811    2.36651
 30 O     0.00000   -0.00784   -3.02347
 31 Mo   -0.00000    0.20808    0.14544
 32 Mo    0.00000   -0.01145   -0.58211
 33 O     2.62035   -0.01905   -0.21570
 34 O    -2.62035   -0.01905   -0.21570
 35 O    -0.00000    0.06532    2.30771
 36 O    -0.00000    0.01401    0.03301
 37 Mo    0.00000   -0.02113    0.01399
 38 Mo    0.00000   -0.00645    0.00039
 39 O     0.00413   -0.00071    0.01086
 40 O    -0.00413   -0.00071    0.01086
 41 O    -0.00000    0.12470   -0.07979
 42 O     0.00000    0.00021    0.00329
 43 Mo    0.00000   -0.01100   -0.01593
 44 Mo    0.00000   -0.02469    0.09174
 45 O     0.06906    0.06115   -0.39878
 46 O    -0.06906    0.06115   -0.39878
 47 O     0.00000   -0.00240   -0.02049
 48 O    -0.00000    0.00391    0.76929
 49 Mo    0.00000   -0.00105   -3.08393
 50 Mo   -0.00000    0.00299    2.36365
 51 O     2.46533    0.00038   -0.42996
 52 O    -2.46533    0.00038   -0.42996
 53 O     0.00000   -0.00121    2.36668
 54 O    -0.00000    0.00518   -3.02655
 55 Mo   -0.00000    0.00322    0.38419
 56 Mo   -0.00000    0.00367   -0.57887
 57 O     2.61245    0.00303   -0.24396
 58 O    -2.61245    0.00303   -0.24396
 59 O     0.00000   -0.06129    2.31966
 60 O     0.00000   -0.01329    0.00181
 61 Mo    0.00000   -0.04882    0.00938
 62 Mo    0.00000   -0.03468   -0.00114
 63 O     0.00318   -0.01354    0.00202
 64 O    -0.00318   -0.01354    0.00202
 65 O     0.00000   -0.01076   -0.01238
 66 O    -0.00000    0.00901    0.01030
 67 Mo    0.00000   -0.00022    0.07991
 68 Mo    0.00000   -0.09633    0.10958
 69 O     0.00559    0.05393   -0.04379
 70 O    -0.00559    0.05393   -0.04379
 71 O     0.00000   -0.05876   -0.06030
 72 N    -0.00000    0.05880    0.17898
 73 N     0.00000   -0.14312    0.66701

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    2.017192   24.601933    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.000886   25.137106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:53:43  -5.52   +inf  -629.314123    3      1      
iter:   2  07:56:07  -4.11  -3.31  -629.398054    3      1      
iter:   3  07:58:31  -4.36  -2.58  -629.307095    3      1      
iter:   4  08:00:53  -5.08  -4.18  -629.307084    2      1      
iter:   5  08:03:12  -5.55  -4.69  -629.307043    2      1      
iter:   6  08:05:32  -5.93  -4.88  -629.306952    2      1      
iter:   7  08:07:51  -6.24  -5.39  -629.306949    2      1      
iter:   8  08:10:09  -6.58  -5.55  -629.306932    2      1      
iter:   9  08:12:29  -6.88  -5.68  -629.306944    2      1      
iter:  10  08:14:57  -7.19  -5.65  -629.306930    2      1      
iter:  11  08:17:26  -7.43  -5.65  -629.306933    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243730, -43.615916, -0.038558) |e|*Ang

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

Kinetic:       +213.632555
Potential:     -419.902106
External:        +0.000000
XC:            -434.826174
Entropy (-ST):   -1.313975
Local:          +12.445781
--------------------------
Free energy:   -629.963920
Extrapolated:  -629.306933

Fermi level: -4.89690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81659    0.06875
  0   316     -4.76901    0.04839
  0   317     -4.69023    0.02497
  0   318     -4.64941    0.01725

  1   315     -4.99965    0.32731
  1   316     -4.98673    0.31583
  1   317     -4.94075    0.27019
  1   318     -4.90924    0.23592



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77532
  1 Mo    0.00000   -0.01231   -3.09200
  2 Mo    0.00000   -0.00013    2.37061
  3 O     2.47701    0.00082   -0.42806
  4 O    -2.47701    0.00082   -0.42806
  5 O    -0.00000    0.00312    2.36747
  6 O     0.00000   -0.00105   -3.05824
  7 Mo    0.00000   -0.19194    0.14646
  8 Mo   -0.00000    0.00139   -0.72138
  9 O     2.62215    0.02471   -0.21523
 10 O    -2.62215    0.02471   -0.21523
 11 O    -0.00000    0.00642    2.34105
 12 O    -0.00000    0.00915    0.02885
 13 Mo   -0.00000    0.02664    0.02070
 14 Mo   -0.00000    0.02379   -0.00551
 15 O     0.00978    0.00151    0.01821
 16 O    -0.00978    0.00151    0.01821
 17 O    -0.00000    0.04850   -0.07459
 18 O    -0.00000    0.00755    0.02736
 19 Mo   -0.00000    0.02546    0.07992
 20 Mo    0.00000   -0.21113   -0.31700
 21 O    -0.12905    0.05147    0.12629
 22 O     0.12905    0.05147    0.12629
 23 O     0.00000   -0.04021   -0.04105
 24 O     0.00000   -0.00324    0.77060
 25 Mo   -0.00000    0.00686   -3.09211
 26 Mo    0.00000   -0.00321    2.36301
 27 O     2.47550   -0.00075   -0.42864
 28 O    -2.47550   -0.00075   -0.42864
 29 O    -0.00000    0.00811    2.36601
 30 O     0.00000   -0.00779   -3.02399
 31 Mo   -0.00000    0.20806    0.14464
 32 Mo    0.00000   -0.01146   -0.58275
 33 O     2.62021   -0.01905   -0.21614
 34 O    -2.62021   -0.01905   -0.21614
 35 O    -0.00000    0.06535    2.30734
 36 O    -0.00000    0.01406    0.03251
 37 Mo    0.00000   -0.02100    0.01332
 38 Mo    0.00000   -0.00643   -0.00032
 39 O     0.00424   -0.00074    0.01057
 40 O    -0.00424   -0.00074    0.01057
 41 O    -0.00000    0.12447   -0.07986
 42 O     0.00000    0.00021    0.00343
 43 Mo    0.00000   -0.01090   -0.01703
 44 Mo    0.00000   -0.02410    0.09038
 45 O     0.06897    0.06083   -0.39995
 46 O    -0.06897    0.06083   -0.39995
 47 O     0.00000   -0.00251   -0.02117
 48 O    -0.00000    0.00391    0.76963
 49 Mo    0.00000   -0.00104   -3.08403
 50 Mo   -0.00000    0.00299    2.36385
 51 O     2.46504    0.00038   -0.43009
 52 O    -2.46504    0.00038   -0.43009
 53 O     0.00000   -0.00122    2.36618
 54 O    -0.00000    0.00513   -3.02707
 55 Mo   -0.00000    0.00321    0.38344
 56 Mo   -0.00000    0.00365   -0.57949
 57 O     2.61233    0.00303   -0.24437
 58 O    -2.61233    0.00303   -0.24437
 59 O     0.00000   -0.06132    2.31928
 60 O     0.00000   -0.01329    0.00136
 61 Mo    0.00000   -0.04889    0.00882
 62 Mo    0.00000   -0.03471   -0.00182
 63 O     0.00328   -0.01355    0.00178
 64 O    -0.00328   -0.01355    0.00178
 65 O     0.00000   -0.01063   -0.01260
 66 O    -0.00000    0.00900    0.01039
 67 Mo    0.00000   -0.00020    0.07879
 68 Mo    0.00000   -0.09609    0.10868
 69 O     0.00595    0.05405   -0.04461
 70 O    -0.00595    0.05405   -0.04461
 71 O     0.00000   -0.05853   -0.06075
 72 N    -0.00000    0.06523    0.19257
 73 N     0.00000   -0.15789    0.67735

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    2.017250   24.602523    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.001333   25.136435    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:29:32  -5.38   +inf  -629.306439    3      1      
iter:   2  08:32:02  -5.25  -3.92  -629.314176    3      1      
iter:   3  08:34:32  -5.41  -3.27  -629.305975    3      1      
iter:   4  08:37:00  -5.93  -3.98  -629.306479    2      1      
iter:   5  08:39:29  -6.55  -4.73  -629.306579    2      1      
iter:   6  08:41:57  -6.79  -5.08  -629.306530    2      1      
iter:   7  08:44:24  -7.28  -5.22  -629.306551    2      1      
iter:   8  08:46:52  -7.52  -5.11  -629.306503    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243723, -43.616137, -0.037993) |e|*Ang

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

Kinetic:       +213.671876
Potential:     -419.934722
External:        +0.000000
XC:            -434.833284
Entropy (-ST):   -1.314002
Local:          +12.446628
--------------------------
Free energy:   -629.963504
Extrapolated:  -629.306503

Fermi level: -4.89641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81609    0.06874
  0   316     -4.76855    0.04840
  0   317     -4.68975    0.02498
  0   318     -4.64896    0.01726

  1   315     -4.99918    0.32732
  1   316     -4.98619    0.31578
  1   317     -4.94027    0.27019
  1   318     -4.90873    0.23590



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77504
  1 Mo    0.00000   -0.01231   -3.09203
  2 Mo    0.00000   -0.00013    2.37035
  3 O     2.47709    0.00082   -0.42811
  4 O    -2.47709    0.00082   -0.42811
  5 O    -0.00000    0.00313    2.36759
  6 O     0.00000   -0.00104   -3.05806
  7 Mo    0.00000   -0.19197    0.14697
  8 Mo   -0.00000    0.00138   -0.72102
  9 O     2.62228    0.02472   -0.21492
 10 O    -2.62228    0.02472   -0.21492
 11 O    -0.00000    0.00641    2.34199
 12 O    -0.00000    0.00912    0.02963
 13 Mo   -0.00000    0.02660    0.02147
 14 Mo   -0.00000    0.02375   -0.00492
 15 O     0.00964    0.00149    0.01872
 16 O    -0.00964    0.00149    0.01872
 17 O    -0.00000    0.04866   -0.07209
 18 O    -0.00000    0.00756    0.02745
 19 Mo   -0.00000    0.02579    0.08037
 20 Mo    0.00000   -0.21341   -0.32008
 21 O    -0.12934    0.05181    0.12698
 22 O     0.12934    0.05181    0.12698
 23 O     0.00000   -0.04021   -0.04105
 24 O     0.00000   -0.00323    0.77033
 25 Mo   -0.00000    0.00685   -3.09215
 26 Mo    0.00000   -0.00321    2.36276
 27 O     2.47559   -0.00075   -0.42868
 28 O    -2.47559   -0.00075   -0.42868
 29 O    -0.00000    0.00811    2.36613
 30 O     0.00000   -0.00782   -3.02384
 31 Mo   -0.00000    0.20809    0.14514
 32 Mo    0.00000   -0.01145   -0.58239
 33 O     2.62033   -0.01905   -0.21584
 34 O    -2.62033   -0.01905   -0.21584
 35 O    -0.00000    0.06533    2.30821
 36 O    -0.00000    0.01400    0.03326
 37 Mo    0.00000   -0.02077    0.01366
 38 Mo    0.00000   -0.00640    0.00023
 39 O     0.00411   -0.00073    0.01113
 40 O    -0.00411   -0.00073    0.01113
 41 O    -0.00000    0.12417   -0.07947
 42 O     0.00000    0.00020    0.00388
 43 Mo    0.00000   -0.01118   -0.01664
 44 Mo    0.00000   -0.02259    0.08965
 45 O     0.06803    0.06030   -0.39900
 46 O    -0.06803    0.06030   -0.39900
 47 O     0.00000   -0.00246   -0.02096
 48 O    -0.00000    0.00391    0.76933
 49 Mo    0.00000   -0.00103   -3.08407
 50 Mo   -0.00000    0.00300    2.36360
 51 O     2.46513    0.00038   -0.43013
 52 O    -2.46513    0.00038   -0.43013
 53 O     0.00000   -0.00122    2.36633
 54 O    -0.00000    0.00516   -3.02694
 55 Mo   -0.00000    0.00321    0.38390
 56 Mo   -0.00000    0.00365   -0.57916
 57 O     2.61245    0.00303   -0.24408
 58 O    -2.61245    0.00303   -0.24408
 59 O     0.00000   -0.06129    2.32015
 60 O     0.00000   -0.01320    0.00214
 61 Mo    0.00000   -0.04902    0.00971
 62 Mo    0.00000   -0.03469   -0.00119
 63 O     0.00316   -0.01355    0.00224
 64 O    -0.00316   -0.01355    0.00224
 65 O     0.00000   -0.01062   -0.01238
 66 O    -0.00000    0.00899    0.01071
 67 Mo    0.00000   -0.00020    0.07892
 68 Mo    0.00000   -0.09601    0.10837
 69 O     0.00584    0.05400   -0.04421
 70 O    -0.00584    0.05400   -0.04421
 71 O     0.00000   -0.05865   -0.06051
 72 N    -0.00000    0.04968    0.18377
 73 N     0.00000   -0.13787    0.68773

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    2.017386   24.602317    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.001407   25.136559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:05:36  -6.39   +inf  -629.307052    2      1      
iter:   2  09:07:54  -5.82  -4.21  -629.305799    2      1      
iter:   3  09:10:12  -5.85  -3.50  -629.306638    2      1      
iter:   4  09:12:26  -6.63  -4.72  -629.306583    2      1      
iter:   5  09:14:41  -6.95  -4.85  -629.306566    2      1      
iter:   6  09:16:57  -7.42  -5.25  -629.306533    2      1      

Converged after 6 iterations.

Dipole moment: (-59.243744, -43.616246, -0.038082) |e|*Ang

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

Kinetic:       +213.637394
Potential:     -419.903025
External:        +0.000000
XC:            -434.829206
Entropy (-ST):   -1.314034
Local:          +12.445322
--------------------------
Free energy:   -629.963550
Extrapolated:  -629.306533

Fermi level: -4.89647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81615    0.06874
  0   316     -4.76867    0.04842
  0   317     -4.68983    0.02498
  0   318     -4.64906    0.01726

  1   315     -4.99929    0.32736
  1   316     -4.98624    0.31576
  1   317     -4.94031    0.27017
  1   318     -4.90885    0.23595



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77511
  1 Mo    0.00000   -0.01232   -3.09215
  2 Mo    0.00000   -0.00013    2.37047
  3 O     2.47713    0.00082   -0.42813
  4 O    -2.47713    0.00082   -0.42813
  5 O    -0.00000    0.00313    2.36729
  6 O     0.00000   -0.00104   -3.05833
  7 Mo    0.00000   -0.19196    0.14653
  8 Mo   -0.00000    0.00136   -0.72118
  9 O     2.62224    0.02471   -0.21536
 10 O    -2.62224    0.02471   -0.21536
 11 O    -0.00000    0.00642    2.34101
 12 O    -0.00000    0.00913    0.02890
 13 Mo   -0.00000    0.02677    0.02076
 14 Mo   -0.00000    0.02373   -0.00538
 15 O     0.00967    0.00147    0.01808
 16 O    -0.00967    0.00147    0.01808
 17 O    -0.00000    0.04856   -0.07464
 18 O    -0.00000    0.00752    0.02719
 19 Mo   -0.00000    0.02569    0.08094
 20 Mo    0.00000   -0.21127   -0.31544
 21 O    -0.12936    0.05166    0.12753
 22 O     0.12936    0.05166    0.12753
 23 O     0.00000   -0.04002   -0.04020
 24 O     0.00000   -0.00323    0.77039
 25 Mo   -0.00000    0.00686   -3.09225
 26 Mo    0.00000   -0.00320    2.36288
 27 O     2.47562   -0.00075   -0.42871
 28 O    -2.47562   -0.00075   -0.42871
 29 O    -0.00000    0.00810    2.36582
 30 O     0.00000   -0.00783   -3.02409
 31 Mo   -0.00000    0.20809    0.14469
 32 Mo    0.00000   -0.01145   -0.58257
 33 O     2.62028   -0.01904   -0.21628
 34 O    -2.62028   -0.01904   -0.21628
 35 O    -0.00000    0.06534    2.30724
 36 O    -0.00000    0.01410    0.03248
 37 Mo    0.00000   -0.02092    0.01328
 38 Mo    0.00000   -0.00639   -0.00018
 39 O     0.00413   -0.00074    0.01044
 40 O    -0.00413   -0.00074    0.01044
 41 O    -0.00000    0.12436   -0.08006
 42 O     0.00000    0.00017    0.00343
 43 Mo    0.00000   -0.01102   -0.01576
 44 Mo    0.00000   -0.02370    0.09156
 45 O     0.06790    0.06039   -0.39832
 46 O    -0.06790    0.06039   -0.39832
 47 O     0.00000   -0.00255   -0.02022
 48 O    -0.00000    0.00391    0.76941
 49 Mo    0.00000   -0.00103   -3.08418
 50 Mo   -0.00000    0.00299    2.36372
 51 O     2.46516    0.00038   -0.43015
 52 O    -2.46516    0.00038   -0.43015
 53 O     0.00000   -0.00122    2.36601
 54 O    -0.00000    0.00516   -3.02720
 55 Mo   -0.00000    0.00320    0.38348
 56 Mo   -0.00000    0.00367   -0.57936
 57 O     2.61243    0.00302   -0.24452
 58 O    -2.61243    0.00302   -0.24452
 59 O     0.00000   -0.06131    2.31921
 60 O     0.00000   -0.01327    0.00136
 61 Mo    0.00000   -0.04907    0.00912
 62 Mo    0.00000   -0.03469   -0.00162
 63 O     0.00315   -0.01352    0.00160
 64 O    -0.00315   -0.01352    0.00160
 65 O     0.00000   -0.01073   -0.01274
 66 O    -0.00000    0.00907    0.01033
 67 Mo    0.00000   -0.00018    0.07984
 68 Mo    0.00000   -0.09612    0.10944
 69 O     0.00560    0.05392   -0.04370
 70 O    -0.00560    0.05392   -0.04370
 71 O     0.00000   -0.05875   -0.06000
 72 N    -0.00000    0.04251    0.16811
 73 N     0.00000   -0.13986    0.69525

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    2.017084   24.601741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.000884   25.136932    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:19  -5.39   +inf  -629.311251    3      1      
iter:   2  09:47:38  -4.34  -3.44  -629.353063    3      1      
iter:   3  09:49:56  -4.40  -2.71  -629.306976    3      1      
iter:   4  09:52:11  -5.11  -4.13  -629.306881    2      1      
iter:   5  09:54:26  -5.65  -4.65  -629.306756    2      1      
iter:   6  09:56:41  -6.05  -5.14  -629.306731    2      1      
iter:   7  09:58:56  -6.43  -5.26  -629.306733    2      1      
iter:   8  10:01:10  -6.75  -5.21  -629.306766    2      1      
iter:   9  10:03:24  -7.11  -5.53  -629.306737    2      1      
iter:  10  10:05:33  -7.28  -5.24  -629.306773    2      1      
iter:  11  10:07:43  -7.63  -5.39  -629.306777    2      1      

Converged after 11 iterations.

Dipole moment: (-59.243747, -43.615771, -0.038774) |e|*Ang

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

Kinetic:       +213.608731
Potential:     -419.880976
External:        +0.000000
XC:            -434.822727
Entropy (-ST):   -1.313964
Local:          +12.445177
--------------------------
Free energy:   -629.963759
Extrapolated:  -629.306777

Fermi level: -4.89724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81700    0.06878
  0   316     -4.76927    0.04836
  0   317     -4.69055    0.02497
  0   318     -4.64984    0.01727

  1   315     -4.99999    0.32731
  1   316     -4.98711    0.31586
  1   317     -4.94110    0.27019
  1   318     -4.90950    0.23584



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77536
  1 Mo    0.00000   -0.01231   -3.09235
  2 Mo    0.00000   -0.00013    2.37002
  3 O     2.47679    0.00082   -0.42824
  4 O    -2.47679    0.00082   -0.42824
  5 O    -0.00000    0.00312    2.36729
  6 O     0.00000   -0.00104   -3.05852
  7 Mo    0.00000   -0.19196    0.14648
  8 Mo   -0.00000    0.00138   -0.72155
  9 O     2.62222    0.02472   -0.21530
 10 O    -2.62222    0.02472   -0.21530
 11 O    -0.00000    0.00643    2.34112
 12 O    -0.00000    0.00913    0.02888
 13 Mo   -0.00000    0.02677    0.02104
 14 Mo   -0.00000    0.02378   -0.00524
 15 O     0.00980    0.00149    0.01834
 16 O    -0.00980    0.00149    0.01834
 17 O    -0.00000    0.04867   -0.07552
 18 O    -0.00000    0.00755    0.02758
 19 Mo   -0.00000    0.02557    0.07999
 20 Mo    0.00000   -0.21070   -0.31596
 21 O    -0.12899    0.05138    0.12628
 22 O     0.12899    0.05138    0.12628
 23 O     0.00000   -0.04016   -0.04120
 24 O     0.00000   -0.00324    0.77064
 25 Mo   -0.00000    0.00686   -3.09245
 26 Mo    0.00000   -0.00321    2.36242
 27 O     2.47528   -0.00075   -0.42882
 28 O    -2.47528   -0.00075   -0.42882
 29 O    -0.00000    0.00810    2.36586
 30 O     0.00000   -0.00780   -3.02430
 31 Mo   -0.00000    0.20809    0.14466
 32 Mo    0.00000   -0.01145   -0.58290
 33 O     2.62028   -0.01905   -0.21622
 34 O    -2.62028   -0.01905   -0.21622
 35 O    -0.00000    0.06535    2.30740
 36 O    -0.00000    0.01414    0.03251
 37 Mo    0.00000   -0.02111    0.01374
 38 Mo    0.00000   -0.00638   -0.00023
 39 O     0.00429   -0.00073    0.01070
 40 O    -0.00429   -0.00073    0.01070
 41 O    -0.00000    0.12449   -0.07979
 42 O     0.00000    0.00023    0.00353
 43 Mo    0.00000   -0.01094   -0.01674
 44 Mo    0.00000   -0.02464    0.09182
 45 O     0.06882    0.06100   -0.39981
 46 O    -0.06882    0.06100   -0.39981
 47 O     0.00000   -0.00247   -0.02131
 48 O    -0.00000    0.00392    0.76966
 49 Mo    0.00000   -0.00105   -3.08437
 50 Mo   -0.00000    0.00300    2.36326
 51 O     2.46482    0.00038   -0.43027
 52 O    -2.46482    0.00038   -0.43027
 53 O     0.00000   -0.00121    2.36605
 54 O    -0.00000    0.00513   -3.02739
 55 Mo   -0.00000    0.00321    0.38347
 56 Mo   -0.00000    0.00365   -0.57965
 57 O     2.61240    0.00302   -0.24445
 58 O    -2.61240    0.00302   -0.24445
 59 O     0.00000   -0.06132    2.31934
 60 O     0.00000   -0.01330    0.00141
 61 Mo    0.00000   -0.04892    0.00916
 62 Mo    0.00000   -0.03475   -0.00172
 63 O     0.00335   -0.01354    0.00192
 64 O    -0.00335   -0.01354    0.00192
 65 O     0.00000   -0.01072   -0.01239
 66 O    -0.00000    0.00898    0.01048
 67 Mo    0.00000   -0.00023    0.07890
 68 Mo    0.00000   -0.09620    0.10881
 69 O     0.00586    0.05401   -0.04458
 70 O    -0.00586    0.05401   -0.04458
 71 O     0.00000   -0.05862   -0.06092
 72 N    -0.00000    0.07052    0.19382
 73 N     0.00000   -0.16595    0.67859

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    2.017248   24.602020    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.001276   25.136491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:13:00  -5.64   +inf  -629.305572    2      1      
iter:   2  10:15:27  -4.55  -3.53  -629.352344    3      1      
iter:   3  10:17:57  -4.69  -2.83  -629.306418    3      1      
iter:   4  10:20:26  -5.47  -4.08  -629.306437    3      1      
iter:   5  10:22:54  -5.94  -4.82  -629.306428    2      1      
iter:   6  10:25:21  -6.32  -5.04  -629.306459    2      1      
iter:   7  10:27:49  -6.74  -5.39  -629.306469    2      1      
iter:   8  10:30:16  -7.11  -5.35  -629.306451    2      1      
iter:   9  10:32:45  -7.44  -5.61  -629.306473    2      1      

Converged after 9 iterations.

Dipole moment: (-59.243731, -43.615901, -0.038385) |e|*Ang

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

Kinetic:       +213.637784
Potential:     -419.906149
External:        +0.000000
XC:            -434.827249
Entropy (-ST):   -1.313973
Local:          +12.446127
--------------------------
Free energy:   -629.963460
Extrapolated:  -629.306473

Fermi level: -4.89694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81669    0.06878
  0   316     -4.76897    0.04836
  0   317     -4.69025    0.02497
  0   318     -4.64951    0.01726

  1   315     -4.99967    0.32729
  1   316     -4.98680    0.31585
  1   317     -4.94080    0.27020
  1   318     -4.90921    0.23584



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77510
  1 Mo    0.00000   -0.01232   -3.09205
  2 Mo    0.00000   -0.00013    2.37018
  3 O     2.47705    0.00082   -0.42793
  4 O    -2.47705    0.00082   -0.42793
  5 O    -0.00000    0.00312    2.36808
  6 O     0.00000   -0.00105   -3.05761
  7 Mo    0.00000   -0.19197    0.14722
  8 Mo   -0.00000    0.00138   -0.72092
  9 O     2.62223    0.02471   -0.21472
 10 O    -2.62223    0.02471   -0.21472
 11 O    -0.00000    0.00642    2.34192
 12 O    -0.00000    0.00914    0.02959
 13 Mo   -0.00000    0.02676    0.02155
 14 Mo   -0.00000    0.02379   -0.00495
 15 O     0.00975    0.00151    0.01866
 16 O    -0.00975    0.00151    0.01866
 17 O    -0.00000    0.04873   -0.07375
 18 O    -0.00000    0.00756    0.02741
 19 Mo   -0.00000    0.02563    0.08042
 20 Mo    0.00000   -0.21273   -0.31799
 21 O    -0.12923    0.05155    0.12663
 22 O     0.12923    0.05155    0.12663
 23 O     0.00000   -0.04027   -0.04129
 24 O     0.00000   -0.00323    0.77038
 25 Mo   -0.00000    0.00686   -3.09217
 26 Mo    0.00000   -0.00321    2.36259
 27 O     2.47554   -0.00074   -0.42851
 28 O    -2.47554   -0.00074   -0.42851
 29 O    -0.00000    0.00811    2.36666
 30 O     0.00000   -0.00781   -3.02339
 31 Mo   -0.00000    0.20809    0.14541
 32 Mo    0.00000   -0.01144   -0.58232
 33 O     2.62029   -0.01905   -0.21563
 34 O    -2.62029   -0.01905   -0.21563
 35 O    -0.00000    0.06533    2.30813
 36 O    -0.00000    0.01408    0.03320
 37 Mo    0.00000   -0.02100    0.01396
 38 Mo    0.00000   -0.00645    0.00016
 39 O     0.00423   -0.00073    0.01104
 40 O    -0.00423   -0.00073    0.01104
 41 O    -0.00000    0.12433   -0.07970
 42 O     0.00000    0.00024    0.00369
 43 Mo    0.00000   -0.01102   -0.01670
 44 Mo    0.00000   -0.02326    0.09048
 45 O     0.06863    0.06063   -0.39998
 46 O    -0.06863    0.06063   -0.39998
 47 O     0.00000   -0.00240   -0.02120
 48 O    -0.00000    0.00391    0.76940
 49 Mo    0.00000   -0.00104   -3.08408
 50 Mo   -0.00000    0.00299    2.36344
 51 O     2.46507    0.00038   -0.42996
 52 O    -2.46507    0.00038   -0.42996
 53 O     0.00000   -0.00121    2.36685
 54 O    -0.00000    0.00516   -3.02648
 55 Mo   -0.00000    0.00321    0.38414
 56 Mo   -0.00000    0.00364   -0.57909
 57 O     2.61240    0.00303   -0.24389
 58 O    -2.61240    0.00303   -0.24389
 59 O     0.00000   -0.06129    2.32008
 60 O     0.00000   -0.01327    0.00209
 61 Mo    0.00000   -0.04901    0.00963
 62 Mo    0.00000   -0.03470   -0.00131
 63 O     0.00329   -0.01356    0.00224
 64 O    -0.00329   -0.01356    0.00224
 65 O     0.00000   -0.01068   -0.01237
 66 O    -0.00000    0.00896    0.01059
 67 Mo    0.00000   -0.00021    0.07904
 68 Mo    0.00000   -0.09605    0.10862
 69 O     0.00589    0.05410   -0.04447
 70 O    -0.00589    0.05410   -0.04447
 71 O     0.00000   -0.05865   -0.06074
 72 N    -0.00000    0.06384    0.19097
 73 N     0.00000   -0.15740    0.67891

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    2.027256   24.619178    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.025399   25.109967    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:54:21  -2.32   +inf  -629.347223    3      1      
iter:   2  10:56:55  -2.62  -2.69  -630.959530    3      1      
iter:   3  10:59:28  -2.98  -1.99  -629.289872    3      1      
iter:   4  11:01:56  -3.59  -3.14  -629.289408    3      1      
iter:   5  11:04:25  -3.95  -3.38  -629.284721    3      1      
iter:   6  11:06:52  -4.00  -3.49  -629.282537    3      1      
iter:   7  11:09:18  -4.30  -3.71  -629.283407    2      1      
iter:   8  11:11:34  -4.65  -3.64  -629.281646    3      1      
iter:   9  11:13:50  -4.95  -3.90  -629.283459    3      1      
iter:  10  11:16:06  -5.10  -3.69  -629.281652    3      1      
iter:  11  11:18:22  -5.42  -3.94  -629.281155    3      1      
iter:  12  11:20:38  -5.58  -3.94  -629.281609    2      1      
iter:  13  11:22:54  -5.78  -4.12  -629.281698    3      1      
iter:  14  11:25:10  -6.25  -4.52  -629.281749    2      1      
iter:  15  11:27:25  -6.57  -4.64  -629.282039    2      1      
iter:  16  11:29:39  -6.69  -4.47  -629.281627    2      1      
iter:  17  11:31:55  -7.00  -4.44  -629.281790    2      1      
iter:  18  11:34:12  -7.16  -4.86  -629.281846    2      1      
iter:  19  11:36:31  -7.41  -5.07  -629.281816    2      1      

Converged after 19 iterations.

Dipole moment: (-59.243611, -43.623752, -0.020527) |e|*Ang

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

Kinetic:       +214.730420
Potential:     -420.768513
External:        +0.000000
XC:            -435.035190
Entropy (-ST):   -1.314467
Local:          +12.448701
--------------------------
Free energy:   -629.939049
Extrapolated:  -629.281816

Fermi level: -4.87952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.79925    0.06877
  0   316     -4.75172    0.04842
  0   317     -4.67305    0.02502
  0   318     -4.63232    0.01730

  1   315     -4.98244    0.32745
  1   316     -4.96826    0.31482
  1   317     -4.92343    0.27025
  1   318     -4.89132    0.23532



Forces in eV/Ang:
  0 O    -0.00000    0.00082    0.77506
  1 Mo    0.00000   -0.01264   -3.09141
  2 Mo    0.00000   -0.00020    2.37113
  3 O     2.47710    0.00083   -0.42785
  4 O    -2.47710    0.00083   -0.42785
  5 O    -0.00000    0.00323    2.36763
  6 O     0.00000   -0.00120   -3.05819
  7 Mo    0.00000   -0.19190    0.14649
  8 Mo   -0.00000    0.00122   -0.72172
  9 O     2.62279    0.02466   -0.21486
 10 O    -2.62279    0.02466   -0.21486
 11 O    -0.00000    0.00653    2.34197
 12 O    -0.00000    0.00726    0.03093
 13 Mo   -0.00000    0.02662    0.02027
 14 Mo   -0.00000    0.02324   -0.00572
 15 O     0.00964    0.00213    0.01960
 16 O    -0.00964    0.00213    0.01960
 17 O    -0.00000    0.05326   -0.03197
 18 O    -0.00000    0.00720    0.02722
 19 Mo   -0.00000    0.02662    0.07507
 20 Mo    0.00000   -0.25270   -0.38938
 21 O    -0.13872    0.06319    0.13854
 22 O     0.13872    0.06319    0.13854
 23 O     0.00000   -0.03663   -0.03261
 24 O     0.00000   -0.00319    0.77034
 25 Mo   -0.00000    0.00676   -3.09150
 26 Mo    0.00000   -0.00317    2.36361
 27 O     2.47554   -0.00074   -0.42847
 28 O    -2.47554   -0.00074   -0.42847
 29 O    -0.00000    0.00792    2.36567
 30 O     0.00000   -0.00774   -3.02404
 31 Mo   -0.00000    0.20815    0.14467
 32 Mo    0.00000   -0.01149   -0.58269
 33 O     2.62042   -0.01917   -0.21594
 34 O    -2.62042   -0.01917   -0.21594
 35 O    -0.00000    0.06525    2.30787
 36 O    -0.00000    0.01427    0.03456
 37 Mo    0.00000   -0.01251    0.00156
 38 Mo    0.00000   -0.00615   -0.00164
 39 O     0.00476   -0.00122    0.01224
 40 O    -0.00476   -0.00122    0.01224
 41 O    -0.00000    0.11487   -0.09048
 42 O     0.00000   -0.00128    0.00739
 43 Mo    0.00000   -0.01205   -0.01866
 44 Mo   -0.00000    0.00860    0.10057
 45 O     0.04414    0.04099   -0.38412
 46 O    -0.04414    0.04099   -0.38412
 47 O     0.00000   -0.00797   -0.01427
 48 O    -0.00000    0.00383    0.76903
 49 Mo    0.00000   -0.00056   -3.08358
 50 Mo   -0.00000    0.00300    2.36454
 51 O     2.46514    0.00038   -0.42989
 52 O    -2.46514    0.00038   -0.42989
 53 O     0.00000   -0.00125    2.36659
 54 O    -0.00000    0.00510   -3.02737
 55 Mo   -0.00000    0.00317    0.38368
 56 Mo   -0.00000    0.00395   -0.58060
 57 O     2.61293    0.00315   -0.24406
 58 O    -2.61293    0.00315   -0.24406
 59 O     0.00000   -0.06126    2.31927
 60 O     0.00000   -0.01144    0.00417
 61 Mo    0.00000   -0.05585    0.01314
 62 Mo    0.00000   -0.03448   -0.00136
 63 O     0.00289   -0.01373    0.00200
 64 O    -0.00289   -0.01373    0.00200
 65 O     0.00000   -0.00869   -0.01647
 66 O    -0.00000    0.01065    0.01212
 67 Mo   -0.00000    0.00264    0.06866
 68 Mo    0.00000   -0.09317    0.10241
 69 O     0.00575    0.05338   -0.04303
 70 O    -0.00575    0.05338   -0.04303
 71 O     0.00000   -0.05788   -0.05660
 72 N     0.00000   -0.76546   -0.27092
 73 N    -0.00000    0.65483    1.20687

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    2.017568   24.602705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.002328   25.135422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:36  -2.32   +inf  -629.463152    4      1      
iter:   2  12:16:08  -2.45  -2.53  -632.647831    3      1      
iter:   3  12:18:35  -2.83  -1.83  -629.386935    4      1      
iter:   4  12:21:04  -3.18  -2.62  -629.314800    4      1      
iter:   5  12:23:33  -3.80  -3.24  -629.306912    3      1      
iter:   6  12:25:59  -4.04  -3.70  -629.306021    3      1      
iter:   7  12:28:25  -4.28  -3.82  -629.305252    3      1      
iter:   8  12:30:52  -4.51  -3.65  -629.306641    2      1      
iter:   9  12:33:18  -4.83  -3.85  -629.305298    2      1      
iter:  10  12:35:46  -5.03  -3.73  -629.306551    2      1      
iter:  11  12:38:13  -5.13  -3.77  -629.306322    3      1      
iter:  12  12:40:41  -5.43  -3.97  -629.306010    2      1      
iter:  13  12:43:09  -5.71  -4.15  -629.306073    2      1      
iter:  14  12:45:36  -5.93  -4.10  -629.305309    2      1      
iter:  15  12:48:05  -6.36  -4.29  -629.305598    2      1      
iter:  16  12:50:31  -6.59  -4.63  -629.305470    2      1      
iter:  17  12:53:00  -6.59  -4.42  -629.305460    3      1      
iter:  18  12:55:28  -6.68  -4.28  -629.305650    2      1      
iter:  19  12:57:56  -7.01  -4.79  -629.305663    2      1      
iter:  20  13:00:23  -7.01  -4.89  -629.305828    2      1      
iter:  21  13:02:48  -7.38  -4.62  -629.305644    2      1      
iter:  22  13:05:13  -7.52  -4.91  -629.305697    2      1      

Converged after 22 iterations.

Dipole moment: (-59.243737, -43.616136, -0.037837) |e|*Ang

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

Kinetic:       +213.650848
Potential:     -419.914287
External:        +0.000000
XC:            -434.829994
Entropy (-ST):   -1.314008
Local:          +12.444740
--------------------------
Free energy:   -629.962701
Extrapolated:  -629.305697

Fermi level: -4.89644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81626    0.06881
  0   316     -4.76844    0.04834
  0   317     -4.68974    0.02497
  0   318     -4.64915    0.01728

  1   315     -4.99922    0.32733
  1   316     -4.98628    0.31582
  1   317     -4.94029    0.27018
  1   318     -4.90864    0.23576



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77528
  1 Mo    0.00000   -0.01235   -3.09269
  2 Mo    0.00000   -0.00013    2.36974
  3 O     2.47678    0.00083   -0.42841
  4 O    -2.47678    0.00083   -0.42841
  5 O    -0.00000    0.00312    2.36727
  6 O     0.00000   -0.00105   -3.05860
  7 Mo    0.00000   -0.19201    0.14677
  8 Mo   -0.00000    0.00140   -0.72146
  9 O     2.62240    0.02469   -0.21517
 10 O    -2.62240    0.02469   -0.21517
 11 O    -0.00000    0.00643    2.34178
 12 O    -0.00000    0.00902    0.02939
 13 Mo   -0.00000    0.02693    0.02220
 14 Mo   -0.00000    0.02381   -0.00441
 15 O     0.00976    0.00148    0.01878
 16 O    -0.00976    0.00148    0.01878
 17 O    -0.00000    0.04925   -0.07225
 18 O    -0.00000    0.00763    0.02814
 19 Mo   -0.00000    0.02615    0.08014
 20 Mo    0.00000   -0.21478   -0.32116
 21 O    -0.12959    0.05186    0.12699
 22 O     0.12959    0.05186    0.12699
 23 O     0.00000   -0.04055   -0.04174
 24 O     0.00000   -0.00324    0.77056
 25 Mo   -0.00000    0.00687   -3.09281
 26 Mo    0.00000   -0.00320    2.36214
 27 O     2.47526   -0.00075   -0.42899
 28 O    -2.47526   -0.00075   -0.42899
 29 O    -0.00000    0.00811    2.36582
 30 O     0.00000   -0.00780   -3.02441
 31 Mo   -0.00000    0.20813    0.14494
 32 Mo    0.00000   -0.01148   -0.58279
 33 O     2.62043   -0.01904   -0.21608
 34 O    -2.62043   -0.01904   -0.21608
 35 O    -0.00000    0.06535    2.30813
 36 O    -0.00000    0.01416    0.03295
 37 Mo    0.00000   -0.02065    0.01405
 38 Mo    0.00000   -0.00644    0.00017
 39 O     0.00430   -0.00065    0.01118
 40 O    -0.00430   -0.00065    0.01118
 41 O    -0.00000    0.12403   -0.07929
 42 O     0.00000    0.00010    0.00419
 43 Mo    0.00000   -0.01182   -0.01754
 44 Mo    0.00000   -0.02302    0.09147
 45 O     0.06860    0.05978   -0.40080
 46 O    -0.06860    0.05978   -0.40080
 47 O     0.00000   -0.00228   -0.02179
 48 O    -0.00000    0.00391    0.76956
 49 Mo    0.00000   -0.00101   -3.08471
 50 Mo   -0.00000    0.00300    2.36298
 51 O     2.46481    0.00038   -0.43043
 52 O    -2.46481    0.00038   -0.43043
 53 O     0.00000   -0.00122    2.36605
 54 O    -0.00000    0.00514   -3.02750
 55 Mo   -0.00000    0.00321    0.38378
 56 Mo   -0.00000    0.00367   -0.57964
 57 O     2.61258    0.00304   -0.24434
 58 O    -2.61258    0.00304   -0.24434
 59 O     0.00000   -0.06131    2.32006
 60 O     0.00000   -0.01321    0.00185
 61 Mo    0.00000   -0.04938    0.01033
 62 Mo    0.00000   -0.03473   -0.00128
 63 O     0.00327   -0.01361    0.00228
 64 O    -0.00327   -0.01361    0.00228
 65 O     0.00000   -0.01066   -0.01202
 66 O    -0.00000    0.00908    0.01102
 67 Mo    0.00000    0.00031    0.07827
 68 Mo    0.00000   -0.09566    0.10786
 69 O     0.00571    0.05424   -0.04445
 70 O    -0.00571    0.05424   -0.04445
 71 O     0.00000   -0.05859   -0.06079
 72 N    -0.00000    0.05349    0.17491
 73 N     0.00000   -0.15777    0.68734

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    2.017583   24.602504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.002522   25.134769    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:31:22  -5.43   +inf  -629.304647    3      1      
iter:   2  13:33:41  -4.31  -3.38  -629.373520    3      1      
iter:   3  13:35:58  -4.43  -2.74  -629.305488    3      1      
iter:   4  13:38:15  -5.15  -3.58  -629.305137    3      1      
iter:   5  13:40:29  -5.62  -4.56  -629.305064    2      1      
iter:   6  13:42:44  -6.03  -4.77  -629.305094    2      1      
iter:   7  13:44:58  -6.49  -5.15  -629.305155    2      1      
iter:   8  13:47:12  -6.81  -5.37  -629.305127    2      1      
iter:   9  13:49:26  -7.18  -5.41  -629.305170    2      1      
iter:  10  13:51:41  -7.47  -5.40  -629.305152    2      1      

Converged after 10 iterations.

Dipole moment: (-59.243725, -43.616100, -0.037932) |e|*Ang

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

Kinetic:       +213.678035
Potential:     -419.936490
External:        +0.000000
XC:            -434.835029
Entropy (-ST):   -1.314052
Local:          +12.445358
--------------------------
Free energy:   -629.962178
Extrapolated:  -629.305152

Fermi level: -4.89644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81616    0.06876
  0   316     -4.76853    0.04838
  0   317     -4.68977    0.02497
  0   318     -4.64900    0.01726

  1   315     -4.99920    0.32731
  1   316     -4.98620    0.31576
  1   317     -4.94029    0.27018
  1   318     -4.90872    0.23586



Forces in eV/Ang:
  0 O    -0.00000    0.00074    0.77505
  1 Mo    0.00000   -0.01235   -3.09196
  2 Mo    0.00000   -0.00014    2.37043
  3 O     2.47713    0.00082   -0.42789
  4 O    -2.47713    0.00082   -0.42789
  5 O    -0.00000    0.00312    2.36797
  6 O     0.00000   -0.00106   -3.05755
  7 Mo    0.00000   -0.19195    0.14710
  8 Mo   -0.00000    0.00138   -0.72092
  9 O     2.62220    0.02471   -0.21488
 10 O    -2.62220    0.02471   -0.21488
 11 O    -0.00000    0.00642    2.34164
 12 O    -0.00000    0.00902    0.02936
 13 Mo   -0.00000    0.02688    0.02138
 14 Mo   -0.00000    0.02376   -0.00509
 15 O     0.00972    0.00153    0.01850
 16 O    -0.00972    0.00153    0.01850
 17 O    -0.00000    0.04925   -0.07305
 18 O    -0.00000    0.00755    0.02731
 19 Mo   -0.00000    0.02566    0.08019
 20 Mo    0.00000   -0.21567   -0.32089
 21 O    -0.12969    0.05196    0.12698
 22 O     0.12969    0.05196    0.12698
 23 O     0.00000   -0.04008   -0.04106
 24 O     0.00000   -0.00323    0.77033
 25 Mo   -0.00000    0.00686   -3.09208
 26 Mo    0.00000   -0.00320    2.36283
 27 O     2.47561   -0.00074   -0.42847
 28 O    -2.47561   -0.00074   -0.42847
 29 O    -0.00000    0.00809    2.36654
 30 O     0.00000   -0.00781   -3.02334
 31 Mo   -0.00000    0.20808    0.14528
 32 Mo    0.00000   -0.01145   -0.58228
 33 O     2.62023   -0.01906   -0.21580
 34 O    -2.62023   -0.01906   -0.21580
 35 O    -0.00000    0.06534    2.30784
 36 O    -0.00000    0.01418    0.03297
 37 Mo    0.00000   -0.02071    0.01325
 38 Mo    0.00000   -0.00641   -0.00001
 39 O     0.00424   -0.00074    0.01090
 40 O    -0.00424   -0.00074    0.01090
 41 O    -0.00000    0.12397   -0.08046
 42 O     0.00000    0.00019    0.00362
 43 Mo    0.00000   -0.01100   -0.01677
 44 Mo    0.00000   -0.02191    0.09180
 45 O     0.06759    0.05989   -0.40011
 46 O    -0.06759    0.05989   -0.40011
 47 O     0.00000   -0.00266   -0.02101
 48 O    -0.00000    0.00391    0.76932
 49 Mo    0.00000   -0.00101   -3.08401
 50 Mo   -0.00000    0.00299    2.36368
 51 O     2.46516    0.00038   -0.42992
 52 O    -2.46516    0.00038   -0.42992
 53 O     0.00000   -0.00121    2.36677
 54 O    -0.00000    0.00516   -3.02644
 55 Mo   -0.00000    0.00321    0.38406
 56 Mo   -0.00000    0.00366   -0.57913
 57 O     2.61239    0.00304   -0.24403
 58 O    -2.61239    0.00304   -0.24403
 59 O     0.00000   -0.06130    2.31976
 60 O     0.00000   -0.01321    0.00190
 61 Mo    0.00000   -0.04936    0.00956
 62 Mo    0.00000   -0.03471   -0.00140
 63 O     0.00318   -0.01357    0.00206
 64 O    -0.00318   -0.01357    0.00206
 65 O     0.00000   -0.01068   -0.01257
 66 O    -0.00000    0.00902    0.01044
 67 Mo    0.00000   -0.00011    0.07873
 68 Mo    0.00000   -0.09589    0.10830
 69 O     0.00581    0.05408   -0.04453
 70 O    -0.00581    0.05408   -0.04453
 71 O     0.00000   -0.05862   -0.06065
 72 N    -0.00000    0.03710    0.17082
 73 N     0.00000   -0.13653    0.70513

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    2.017352   24.602338    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    3.003183   25.133084    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:20:15  -5.13   +inf  -629.303142    2      1      
iter:   2  14:22:45  -5.30  -4.00  -629.311723    2      1      
iter:   3  14:25:12  -5.43  -3.29  -629.303754    3      1      
iter:   4  14:27:39  -6.12  -4.66  -629.303770    2      1      
iter:   5  14:30:06  -6.41  -4.97  -629.303685    2      1      
iter:   6  14:32:32  -6.75  -4.98  -629.303766    2      1      
iter:   7  14:34:59  -7.04  -5.28  -629.303732    2      1      
iter:   8  14:37:25  -7.47  -5.29  -629.303768    2      1      

Converged after 8 iterations.

Dipole moment: (-59.243741, -43.615768, -0.038317) |e|*Ang

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

Kinetic:       +213.669977
Potential:     -419.927765
External:        +0.000000
XC:            -434.834038
Entropy (-ST):   -1.314143
Local:          +12.445130
--------------------------
Free energy:   -629.960839
Extrapolated:  -629.303768

Fermi level: -4.89683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   315     -4.81653    0.06875
  0   316     -4.76892    0.04838
  0   317     -4.69015    0.02497
  0   318     -4.64937    0.01726

  1   315     -4.99957    0.32730
  1   316     -4.98656    0.31573
  1   317     -4.94065    0.27015
  1   318     -4.90910    0.23584


