
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  19.8.1
 |___|_|             

User:   hao@node039.cluster
Date:   Sat Oct 30 18:34:10 2021
Arch:   x86_64
Pid:    60022
Python: 3.6.12
gpaw:   /software/kemi/gpaw/19.8.1/gpaw
_gpaw:  /software/kemi/gpaw/19.8.1/bin/gpaw-python
ase:    /software/kemi/ase/3.19.0/ase (version 3.19.0)
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)
libxc:  4.2.3
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
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  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
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.16(filt), 1.42(core),
  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
  compensation charges: gauss, rc=0.18, lmax=2
  cutoffs: 1.11(filt), 0.96(core),
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -2746472.961551

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 147.87 MiB
  Calculator: 1182.99 MiB
    Density: 82.61 MiB
      Arrays: 17.70 MiB
      Localized functions: 58.17 MiB
      Mixer: 6.74 MiB
    Hamiltonian: 15.35 MiB
      Arrays: 11.57 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.78 MiB
    Wavefunctions: 1085.03 MiB
      Arrays psit_nG: 522.89 MiB
      Eigensolver: 552.61 MiB
      Projections: 1.62 MiB
      Projectors: 7.91 MiB

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

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 388
Bands to converge: occupied states only
Number of valence electrons: 640

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                   N               
                                   
                  N                
            O                      
                   O               
          O         Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.631311   27.292691    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.316201   27.811567    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.114906   24.844939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:24  +0.98   +inf  -767.159308    3      1      
iter:   2  18:39:42  +0.15  -0.93  -725.436628    37     1      
iter:   3  18:41:58  +0.65  -0.98  -1114.107532    38     1      
iter:   4  18:44:14  +0.07  -0.75  -641.321783    3      1      
iter:   5  18:46:25  +0.08  -1.27  -660.000812    36     1      
iter:   6  18:48:40  -0.67  -1.27  -636.189958    34     1      
iter:   7  18:50:55  -1.04  -1.36  -631.375247    3      1      
iter:   8  18:53:12  -0.92  -1.42  -630.567330    37     1      
iter:   9  18:55:28  -0.99  -1.47  -631.003059    36     1      
iter:  10  18:57:44  -0.94  -1.54  -630.370087    35     1      
iter:  11  18:59:59  -1.29  -1.63  -629.121389    35     1      
iter:  12  19:02:16  -1.49  -1.78  -630.421084    3      1      
iter:  13  19:04:33  -1.63  -1.78  -633.303694    35     1      
iter:  14  19:06:49  -1.59  -1.66  -629.315779    3      1      
iter:  15  19:09:06  -1.92  -2.01  -629.147424    3      1      
iter:  16  19:11:22  -2.20  -2.07  -629.341493    3      1      
iter:  17  19:13:39  -2.32  -2.08  -628.860022    4      1      
iter:  18  19:15:55  -2.48  -2.24  -628.730158    3      1      
iter:  19  19:18:11  -2.82  -2.39  -628.720347    3      1      
iter:  20  19:20:27  -2.88  -2.60  -628.726189    3      1      
iter:  21  19:22:38  -3.42  -2.84  -628.724472    3      1      
iter:  22  19:24:55  -3.76  -2.96  -628.720089    3      1      
iter:  23  19:27:10  -4.02  -3.00  -628.723470    3      1      
iter:  24  19:29:26  -4.15  -3.09  -628.721868    3      1      
iter:  25  19:31:43  -4.23  -3.04  -628.720619    3      1      
iter:  26  19:33:59  -4.51  -3.29  -628.719030    3      1      
iter:  27  19:36:17  -4.66  -3.32  -628.720908    2      1      
iter:  28  19:38:34  -4.88  -3.53  -628.720152    2      1      
iter:  29  19:40:50  -5.26  -3.84  -628.720382    3      1      
iter:  30  19:43:06  -5.50  -3.87  -628.720124    3      1      
iter:  31  19:45:22  -5.70  -3.95  -628.719721    2      1      
iter:  32  19:47:39  -6.02  -3.94  -628.720088    2      1      
iter:  33  19:49:57  -6.20  -4.02  -628.719803    2      1      
iter:  34  19:52:11  -6.31  -4.03  -628.719835    2      1      
iter:  35  19:54:25  -6.26  -4.11  -628.719935    2      1      
iter:  36  19:56:40  -6.64  -4.24  -628.719917    2      1      
iter:  37  19:58:56  -6.64  -4.27  -628.720056    2      1      
iter:  38  20:01:13  -6.67  -4.41  -628.719634    2      1      
iter:  39  20:03:29  -6.94  -4.30  -628.720007    2      1      
iter:  40  20:05:45  -7.27  -4.66  -628.719938    2      1      
iter:  41  20:08:02  -7.36  -4.78  -628.719938    2      1      
iter:  42  20:10:17  -7.51  -4.86  -628.719980    2      1      

Converged after 42 iterations.

Dipole moment: (-59.241331, -42.733325, -0.595439) |e|*Ang

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

Kinetic:       +269.998026
Potential:     -465.237677
External:        +0.000000
XC:            -445.921783
Entropy (-ST):   -1.248580
Local:          +13.065745
--------------------------
Free energy:   -629.344270
Extrapolated:  -628.719980

Fermi level: -5.43011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30064    0.04779
  0   319     -5.24937    0.03132
  0   320     -5.23433    0.02749
  0   321     -5.22981    0.02642

  1   318     -5.54679    0.33892
  1   319     -5.52597    0.32126
  1   320     -5.50714    0.30382
  1   321     -5.44651    0.24040



Forces in eV/Ang:
  0 O    -0.00000    0.00683    0.78187
  1 Mo    0.00000   -0.02359   -3.08121
  2 Mo    0.00000   -0.00341    2.34787
  3 O     2.46990    0.00097   -0.41026
  4 O    -2.46990    0.00097   -0.41026
  5 O     0.00000   -0.01734    2.31858
  6 O     0.00000    0.00145   -3.03724
  7 Mo    0.00000   -0.18152   -0.17247
  8 Mo   -0.00000    0.05613   -0.16602
  9 O     2.62284    0.01816   -0.23575
 10 O    -2.62284    0.01816   -0.23575
 11 O     0.00000   -0.03333    2.20349
 12 O    -0.00000    0.01829    0.01366
 13 Mo    0.00000   -0.15786   -0.03045
 14 Mo    0.00000    0.00174   -0.01910
 15 O    -0.01689    0.01536    0.03637
 16 O     0.01689    0.01536    0.03637
 17 O     0.00000   -0.10234    0.62744
 18 O     0.00000   -0.01445   -0.04625
 19 Mo   -0.00000    0.02386    0.11480
 20 Mo   -0.00000    0.12683   -1.42466
 21 O    -0.12061    0.15898    0.20853
 22 O     0.12061    0.15898    0.20853
 23 O    -0.00000    0.01095   -0.14618
 24 O     0.00000   -0.00315    0.77402
 25 Mo    0.00000   -0.00219   -3.11620
 26 Mo    0.00000   -0.00189    2.35785
 27 O     2.47398   -0.00060   -0.41135
 28 O    -2.47398   -0.00060   -0.41135
 29 O    -0.00000    0.00631    2.30039
 30 O     0.00000   -0.01764   -3.01650
 31 Mo   -0.00000    0.25980   -0.09214
 32 Mo    0.00000   -0.01487    0.01586
 33 O     2.61347   -0.03181   -0.25452
 34 O    -2.61347   -0.03181   -0.25452
 35 O    -0.00000    0.03215    2.21888
 36 O     0.00000   -0.04256    0.04492
 37 Mo   -0.00000    0.12947   -0.09469
 38 Mo    0.00000    0.00562   -0.02887
 39 O    -0.00476   -0.00818    0.03764
 40 O     0.00476   -0.00818    0.03764
 41 O     0.00000   -0.04005    0.18512
 42 O     0.00000   -0.01898   -0.01648
 43 Mo    0.00000    0.00263    0.13189
 44 Mo    0.00000   -0.07829    5.21698
 45 O    -0.26599   -0.07048    0.15141
 46 O     0.26599   -0.07048    0.15141
 47 O    -0.00000    0.01610   -0.09911
 48 O     0.00000   -0.00203    0.76701
 49 Mo   -0.00000    0.01745   -3.09985
 50 Mo   -0.00000    0.00434    2.33975
 51 O     2.46873    0.00021   -0.41285
 52 O    -2.46873    0.00021   -0.41285
 53 O    -0.00000    0.01812    2.31239
 54 O    -0.00000    0.00654   -3.01222
 55 Mo    0.00000   -0.03023    0.13080
 56 Mo    0.00000   -0.01635   -0.04818
 57 O     2.60207    0.02495   -0.26537
 58 O    -2.60207    0.02495   -0.26537
 59 O     0.00000   -0.07472    2.43024
 60 O     0.00000   -0.00949    0.02624
 61 Mo   -0.00000    0.05344   -0.04772
 62 Mo    0.00000    0.00088   -0.02494
 63 O     0.00356    0.00022    0.00788
 64 O    -0.00356    0.00022    0.00788
 65 O    -0.00000    0.06110   -0.07687
 66 O     0.00000   -0.00357    0.02731
 67 Mo    0.00000   -0.06749    0.14380
 68 Mo   -0.00000    0.06141    0.19392
 69 O    -0.12099   -0.12647    0.06637
 70 O     0.12099   -0.12647    0.06637
 71 O     0.00000   -0.01488   -0.08520
 72 N     0.00000  -70.37834  -52.41572
 73 N    -0.00000   70.20241   53.03666
 74 O    -0.00000    0.13968   -6.26092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.609048   27.267468    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.338460   27.828748    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.115242   24.845661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:30:11  -1.52   +inf  -638.887378    37     1      
iter:   2  20:32:31  -1.00  -1.73  -731.171678    38     1      
iter:   3  20:34:49  -1.61  -1.06  -637.367198    37     1      
iter:   4  20:37:05  -1.77  -1.90  -633.828762    35     1      
iter:   5  20:39:23  -2.32  -2.21  -633.542771    3      1      
iter:   6  20:41:39  -2.60  -2.30  -633.328925    4      1      
iter:   7  20:43:57  -2.60  -2.50  -633.175283    4      1      
iter:   8  20:46:14  -2.78  -2.68  -633.088815    4      1      
iter:   9  20:48:30  -2.95  -2.70  -633.029650    3      1      
iter:  10  20:50:47  -3.11  -2.98  -632.984122    4      1      
iter:  11  20:53:01  -2.88  -2.98  -632.939529    4      1      
iter:  12  20:55:17  -3.02  -3.09  -632.939203    3      1      
iter:  13  20:57:27  -3.36  -2.77  -632.914743    4      1      
iter:  14  20:59:43  -3.58  -3.18  -632.912224    3      1      
iter:  15  21:01:58  -3.98  -3.30  -632.912539    3      1      
iter:  16  21:04:15  -4.00  -3.10  -632.907597    3      1      
iter:  17  21:06:32  -4.26  -3.53  -632.907025    3      1      
iter:  18  21:08:47  -4.31  -3.59  -632.905080    3      1      
iter:  19  21:11:03  -4.35  -3.60  -632.903224    3      1      
iter:  20  21:13:18  -4.48  -3.67  -632.904620    3      1      
iter:  21  21:15:31  -4.76  -3.71  -632.902593    3      1      
iter:  22  21:17:48  -5.03  -3.79  -632.903139    3      1      
iter:  23  21:20:03  -5.21  -4.12  -632.903097    3      1      
iter:  24  21:22:19  -5.41  -4.25  -632.903076    2      1      
iter:  25  21:24:35  -5.78  -4.31  -632.903131    2      1      
iter:  26  21:26:52  -5.89  -4.36  -632.902954    2      1      
iter:  27  21:29:09  -6.28  -4.32  -632.903386    2      1      
iter:  28  21:31:25  -6.55  -4.21  -632.902922    2      1      
iter:  29  21:33:42  -6.74  -4.24  -632.903000    2      1      
iter:  30  21:35:58  -6.67  -4.50  -632.902969    2      1      
iter:  31  21:38:11  -6.54  -4.49  -632.903080    3      1      
iter:  32  21:40:26  -6.74  -4.82  -632.903106    2      1      
iter:  33  21:42:40  -7.06  -4.96  -632.902988    2      1      
iter:  34  21:44:54  -7.26  -4.86  -632.903111    2      1      
iter:  35  21:47:10  -7.49  -5.02  -632.903043    2      1      

Converged after 35 iterations.

Dipole moment: (-59.241459, -42.732698, -0.602951) |e|*Ang

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

Kinetic:       +244.915456
Potential:     -447.727641
External:        +0.000000
XC:            -442.527234
Entropy (-ST):   -1.248671
Local:          +13.060711
--------------------------
Free energy:   -633.527378
Extrapolated:  -632.903043

Fermi level: -5.43737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30813    0.04788
  0   319     -5.25670    0.03134
  0   320     -5.24141    0.02745
  0   321     -5.23700    0.02640

  1   318     -5.55403    0.33890
  1   319     -5.53343    0.32145
  1   320     -5.51419    0.30361
  1   321     -5.45396    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00684    0.78264
  1 Mo    0.00000   -0.02359   -3.08124
  2 Mo    0.00000   -0.00339    2.34828
  3 O     2.47023    0.00097   -0.40994
  4 O    -2.47023    0.00097   -0.40994
  5 O     0.00000   -0.01737    2.31887
  6 O     0.00000    0.00145   -3.03769
  7 Mo    0.00000   -0.18149   -0.17184
  8 Mo   -0.00000    0.05614   -0.16554
  9 O     2.62333    0.01814   -0.23535
 10 O    -2.62333    0.01814   -0.23535
 11 O     0.00000   -0.03339    2.20376
 12 O    -0.00000    0.01823    0.01390
 13 Mo    0.00000   -0.15787   -0.02954
 14 Mo    0.00000    0.00185   -0.01850
 15 O    -0.01710    0.01526    0.03683
 16 O     0.01710    0.01526    0.03683
 17 O     0.00000   -0.10212    0.62759
 18 O     0.00000   -0.01436   -0.04594
 19 Mo   -0.00000    0.02363    0.11543
 20 Mo   -0.00000    0.12648   -1.42339
 21 O    -0.12127    0.15890    0.20904
 22 O     0.12127    0.15890    0.20904
 23 O    -0.00000    0.01063   -0.14734
 24 O     0.00000   -0.00315    0.77483
 25 Mo    0.00000   -0.00218   -3.11624
 26 Mo    0.00000   -0.00189    2.35828
 27 O     2.47429   -0.00058   -0.41103
 28 O    -2.47429   -0.00058   -0.41103
 29 O    -0.00000    0.00633    2.30066
 30 O     0.00000   -0.01768   -3.01693
 31 Mo   -0.00000    0.25981   -0.09149
 32 Mo    0.00000   -0.01488    0.01629
 33 O     2.61396   -0.03179   -0.25415
 34 O    -2.61396   -0.03179   -0.25415
 35 O    -0.00000    0.03212    2.21926
 36 O     0.00000   -0.04252    0.04522
 37 Mo   -0.00000    0.12958   -0.09417
 38 Mo    0.00000    0.00569   -0.02782
 39 O    -0.00502   -0.00810    0.03800
 40 O     0.00502   -0.00810    0.03800
 41 O     0.00000   -0.04007    0.18395
 42 O     0.00000   -0.01902   -0.01758
 43 Mo    0.00000    0.00341    0.13211
 44 Mo    0.00000   -0.07670    5.21690
 45 O    -0.26632   -0.06972    0.15292
 46 O     0.26632   -0.06972    0.15292
 47 O    -0.00000    0.01591   -0.09963
 48 O     0.00000   -0.00204    0.76776
 49 Mo   -0.00000    0.01746   -3.09987
 50 Mo   -0.00000    0.00434    2.34018
 51 O     2.46904    0.00019   -0.41254
 52 O    -2.46904    0.00019   -0.41254
 53 O    -0.00000    0.01813    2.31267
 54 O    -0.00000    0.00658   -3.01264
 55 Mo    0.00000   -0.03024    0.13142
 56 Mo    0.00000   -0.01636   -0.04772
 57 O     2.60256    0.02495   -0.26500
 58 O    -2.60256    0.02495   -0.26500
 59 O     0.00000   -0.07467    2.43067
 60 O     0.00000   -0.00943    0.02641
 61 Mo   -0.00000    0.05339   -0.04714
 62 Mo    0.00000    0.00081   -0.02402
 63 O     0.00295    0.00028    0.00820
 64 O    -0.00295    0.00028    0.00820
 65 O    -0.00000    0.06109   -0.07641
 66 O     0.00000   -0.00335    0.02623
 67 Mo    0.00000   -0.06800    0.14560
 68 Mo   -0.00000    0.06089    0.19464
 69 O    -0.12190   -0.12694    0.06740
 70 O     0.12190   -0.12694    0.06740
 71 O     0.00000   -0.01476   -0.08580
 72 N     0.00000  -41.26393  -30.92262
 73 N    -0.00000   41.12592   31.51998
 74 O    -0.00000    0.14669   -6.30283

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                                   
                  N                
                                   
            O      O               
          O         Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.594015   27.259122    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.353242   27.844259    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.115368   24.830746    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:55:49  -2.01   +inf  -636.143818    37     1      
iter:   2  21:58:07  -1.67  -2.06  -656.848590    36     1      
iter:   3  22:00:25  -2.13  -1.45  -635.738750    35     1      
iter:   4  22:02:39  -2.54  -2.08  -634.855393    4      1      
iter:   5  22:04:54  -3.07  -2.60  -634.777463    3      1      
iter:   6  22:07:11  -3.25  -2.93  -634.741872    3      1      
iter:   7  22:09:27  -3.33  -3.07  -634.705308    4      1      
iter:   8  22:11:44  -3.23  -3.10  -634.721349    4      1      
iter:   9  22:14:00  -3.45  -2.83  -634.664248    4      1      
iter:  10  22:16:12  -3.31  -3.08  -634.655745    4      1      
iter:  11  22:18:29  -3.71  -3.23  -634.651607    3      1      
iter:  12  22:20:45  -4.25  -3.36  -634.650936    3      1      
iter:  13  22:23:01  -4.36  -3.53  -634.650673    3      1      
iter:  14  22:25:17  -4.61  -3.67  -634.650209    3      1      
iter:  15  22:27:34  -4.63  -3.25  -634.650184    3      1      
iter:  16  22:29:52  -4.77  -3.68  -634.648748    3      1      
iter:  17  22:32:09  -4.79  -3.91  -634.648079    3      1      
iter:  18  22:34:27  -4.95  -3.77  -634.647527    3      1      
iter:  19  22:36:46  -4.97  -3.96  -634.646816    3      1      
iter:  20  22:39:02  -5.05  -3.87  -634.648194    3      1      
iter:  21  22:41:19  -5.29  -3.84  -634.646878    3      1      
iter:  22  22:43:36  -5.48  -4.10  -634.647076    3      1      
iter:  23  22:45:47  -5.52  -4.28  -634.647238    3      1      
iter:  24  22:48:04  -5.93  -4.24  -634.647064    2      1      
iter:  25  22:50:21  -5.93  -4.34  -634.647063    3      1      
iter:  26  22:52:38  -5.98  -4.53  -634.646775    3      1      
iter:  27  22:54:54  -6.34  -4.44  -634.647053    2      1      
iter:  28  22:57:10  -6.53  -4.66  -634.646993    2      1      
iter:  29  22:59:25  -6.68  -4.92  -634.647002    2      1      
iter:  30  23:01:36  -6.90  -5.05  -634.647029    2      1      
iter:  31  23:03:52  -7.18  -4.91  -634.646980    2      1      
iter:  32  23:06:08  -7.42  -5.19  -634.647004    2      1      

Converged after 32 iterations.

Dipole moment: (-59.241300, -42.731742, -0.592342) |e|*Ang

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

Kinetic:       +232.858606
Potential:     -439.122657
External:        +0.000000
XC:            -440.813936
Entropy (-ST):   -1.248212
Local:          +13.055090
--------------------------
Free energy:   -635.271110
Extrapolated:  -634.647004

Fermi level: -5.42727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.29790    0.04783
  0   319     -5.24628    0.03126
  0   320     -5.23202    0.02762
  0   321     -5.22640    0.02629

  1   318     -5.54399    0.33896
  1   319     -5.52329    0.32141
  1   320     -5.50419    0.30371
  1   321     -5.44376    0.24050



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.78282
  1 Mo    0.00000   -0.02363   -3.08094
  2 Mo    0.00000   -0.00339    2.34843
  3 O     2.47007    0.00098   -0.41002
  4 O    -2.47007    0.00098   -0.41002
  5 O     0.00000   -0.01736    2.31862
  6 O     0.00000    0.00144   -3.03765
  7 Mo    0.00000   -0.18151   -0.17226
  8 Mo   -0.00000    0.05607   -0.16569
  9 O     2.62324    0.01816   -0.23552
 10 O    -2.62324    0.01816   -0.23552
 11 O     0.00000   -0.03334    2.20365
 12 O    -0.00000    0.01766    0.01337
 13 Mo    0.00000   -0.15777   -0.02968
 14 Mo    0.00000    0.00151   -0.01864
 15 O    -0.01685    0.01542    0.03678
 16 O     0.01685    0.01542    0.03678
 17 O     0.00000   -0.10175    0.62729
 18 O     0.00000   -0.01450   -0.04589
 19 Mo   -0.00000    0.02435    0.10958
 20 Mo   -0.00000    0.12345   -1.43228
 21 O    -0.12028    0.15864    0.20994
 22 O     0.12028    0.15864    0.20994
 23 O    -0.00000    0.01195   -0.14440
 24 O     0.00000   -0.00314    0.77494
 25 Mo    0.00000   -0.00211   -3.11596
 26 Mo    0.00000   -0.00191    2.35841
 27 O     2.47411   -0.00058   -0.41111
 28 O    -2.47411   -0.00058   -0.41111
 29 O    -0.00000    0.00633    2.30038
 30 O     0.00000   -0.01765   -3.01686
 31 Mo   -0.00000    0.25978   -0.09193
 32 Mo    0.00000   -0.01483    0.01626
 33 O     2.61389   -0.03184   -0.25435
 34 O    -2.61389   -0.03184   -0.25435
 35 O    -0.00000    0.03219    2.21920
 36 O     0.00000   -0.04245    0.04446
 37 Mo   -0.00000    0.13239   -0.09330
 38 Mo    0.00000    0.00588   -0.02800
 39 O    -0.00520   -0.00815    0.03774
 40 O     0.00520   -0.00815    0.03774
 41 O     0.00000   -0.04041    0.17344
 42 O     0.00000   -0.01892   -0.01602
 43 Mo    0.00000    0.00133    0.12943
 44 Mo    0.00000   -0.07345    5.02947
 45 O    -0.26172   -0.07731    0.14752
 46 O     0.26172   -0.07731    0.14752
 47 O    -0.00000    0.01282   -0.09637
 48 O     0.00000   -0.00204    0.76792
 49 Mo   -0.00000    0.01740   -3.09958
 50 Mo   -0.00000    0.00433    2.34033
 51 O     2.46885    0.00019   -0.41263
 52 O    -2.46885    0.00019   -0.41263
 53 O    -0.00000    0.01812    2.31244
 54 O    -0.00000    0.00653   -3.01258
 55 Mo    0.00000   -0.03017    0.13104
 56 Mo    0.00000   -0.01625   -0.04787
 57 O     2.60249    0.02494   -0.26520
 58 O    -2.60249    0.02494   -0.26520
 59 O     0.00000   -0.07475    2.43039
 60 O     0.00000   -0.00894    0.02599
 61 Mo   -0.00000    0.05075   -0.04669
 62 Mo    0.00000    0.00080   -0.02410
 63 O     0.00303    0.00022    0.00797
 64 O    -0.00303    0.00022    0.00797
 65 O    -0.00000    0.06045   -0.07644
 66 O     0.00000   -0.00379    0.02731
 67 Mo    0.00000   -0.06269    0.13719
 68 Mo   -0.00000    0.06317    0.18773
 69 O    -0.11641   -0.12024    0.06239
 70 O     0.11641   -0.12024    0.06239
 71 O     0.00000   -0.01535   -0.08416
 72 N     0.00000  -28.33637  -21.01532
 73 N    -0.00000   28.14099   21.56957
 74 O    -0.00000    0.13387   -6.02520

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                   N               
                                   
                  N                
                                   
            O      O               
          O         Mo             
           Mo   O      O           
        O   O      Mo              
         Mo   O     OO             
          O      Mo                
       Mo   Oo O   OOo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.601322   27.258685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.345392   27.844185    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.116030   24.812615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:51  -2.59   +inf  -634.929976    33     1      
iter:   2  23:50:08  -2.00  -2.25  -644.922854    4      1      
iter:   3  23:52:25  -2.44  -1.59  -634.374223    3      1      
iter:   4  23:54:42  -3.22  -2.79  -634.351057    3      1      
iter:   5  23:56:59  -3.39  -2.93  -634.327162    3      1      
iter:   6  23:59:14  -3.69  -2.95  -634.319702    3      1      
iter:   7  00:01:25  -3.94  -3.29  -634.314474    3      1      
iter:   8  00:03:40  -4.18  -3.48  -634.312457    3      1      
iter:   9  00:05:56  -4.18  -3.54  -634.308722    3      1      
iter:  10  00:08:12  -4.71  -3.64  -634.310300    3      1      
iter:  11  00:10:28  -4.72  -3.57  -634.308522    3      1      
iter:  12  00:12:44  -4.92  -3.87  -634.307626    3      1      
iter:  13  00:15:00  -5.14  -3.87  -634.307988    3      1      
iter:  14  00:17:17  -5.42  -4.08  -634.307860    3      1      
iter:  15  00:19:34  -5.59  -4.10  -634.308120    3      1      
iter:  16  00:21:49  -5.65  -4.04  -634.307252    3      1      
iter:  17  00:24:02  -5.82  -3.72  -634.307876    3      1      
iter:  18  00:26:19  -6.03  -4.24  -634.307898    2      1      
iter:  19  00:28:37  -6.31  -4.40  -634.307712    2      1      
iter:  20  00:30:53  -6.53  -4.54  -634.307706    2      1      
iter:  21  00:33:09  -6.64  -4.67  -634.307620    2      1      
iter:  22  00:35:26  -6.72  -4.65  -634.308114    3      1      
iter:  23  00:37:42  -6.72  -4.20  -634.307626    2      1      
iter:  24  00:39:57  -7.08  -4.79  -634.307679    2      1      
iter:  25  00:42:14  -7.06  -4.88  -634.307724    2      1      
iter:  26  00:44:30  -7.31  -4.94  -634.307713    2      1      
iter:  27  00:46:47  -7.58  -5.01  -634.307683    2      1      

Converged after 27 iterations.

Dipole moment: (-59.241138, -42.731560, -0.569849) |e|*Ang

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

Kinetic:       +237.500236
Potential:     -442.643160
External:        +0.000000
XC:            -441.597268
Entropy (-ST):   -1.247731
Local:          +13.056375
--------------------------
Free energy:   -634.931548
Extrapolated:  -634.307683

Fermi level: -5.40531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27602    0.04786
  0   319     -5.22399    0.03117
  0   320     -5.21067    0.02777
  0   321     -5.20371    0.02612

  1   318     -5.52205    0.33897
  1   319     -5.50138    0.32146
  1   320     -5.48222    0.30370
  1   321     -5.42186    0.24057



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.78106
  1 Mo    0.00000   -0.02366   -3.08025
  2 Mo    0.00000   -0.00339    2.34838
  3 O     2.47037    0.00099   -0.40995
  4 O    -2.47037    0.00099   -0.40995
  5 O     0.00000   -0.01738    2.31865
  6 O     0.00000    0.00145   -3.03747
  7 Mo    0.00000   -0.18155   -0.17228
  8 Mo   -0.00000    0.05597   -0.16511
  9 O     2.62325    0.01817   -0.23555
 10 O    -2.62325    0.01817   -0.23555
 11 O     0.00000   -0.03329    2.20375
 12 O    -0.00000    0.01698    0.01286
 13 Mo    0.00000   -0.15759   -0.02963
 14 Mo    0.00000    0.00099   -0.01933
 15 O    -0.01668    0.01559    0.03687
 16 O     0.01668    0.01559    0.03687
 17 O     0.00000   -0.10140    0.62720
 18 O     0.00000   -0.01484   -0.04543
 19 Mo   -0.00000    0.02518    0.10420
 20 Mo   -0.00000    0.12089   -1.44084
 21 O    -0.11905    0.15853    0.21195
 22 O     0.11905    0.15853    0.21195
 23 O    -0.00000    0.01376   -0.13489
 24 O     0.00000   -0.00314    0.77309
 25 Mo    0.00000   -0.00203   -3.11528
 26 Mo    0.00000   -0.00190    2.35839
 27 O     2.47440   -0.00058   -0.41104
 28 O    -2.47440   -0.00058   -0.41104
 29 O    -0.00000    0.00633    2.30038
 30 O     0.00000   -0.01765   -3.01659
 31 Mo   -0.00000    0.25973   -0.09203
 32 Mo    0.00000   -0.01475    0.01690
 33 O     2.61394   -0.03191   -0.25439
 34 O    -2.61394   -0.03191   -0.25439
 35 O    -0.00000    0.03227    2.21925
 36 O     0.00000   -0.04237    0.04361
 37 Mo   -0.00000    0.13581   -0.09201
 38 Mo    0.00000    0.00606   -0.02833
 39 O    -0.00551   -0.00827    0.03735
 40 O     0.00551   -0.00827    0.03735
 41 O     0.00000   -0.04020    0.15883
 42 O     0.00000   -0.01838   -0.01435
 43 Mo    0.00000   -0.00117    0.12811
 44 Mo    0.00000   -0.06862    4.78014
 45 O    -0.25580   -0.08684    0.14216
 46 O     0.25580   -0.08684    0.14216
 47 O    -0.00000    0.00841   -0.08564
 48 O     0.00000   -0.00202    0.76615
 49 Mo   -0.00000    0.01731   -3.09886
 50 Mo   -0.00000    0.00431    2.34032
 51 O     2.46913    0.00020   -0.41255
 52 O    -2.46913    0.00020   -0.41255
 53 O    -0.00000    0.01813    2.31254
 54 O    -0.00000    0.00651   -3.01240
 55 Mo    0.00000   -0.03006    0.13093
 56 Mo    0.00000   -0.01612   -0.04734
 57 O     2.60252    0.02495   -0.26526
 58 O    -2.60252    0.02495   -0.26526
 59 O     0.00000   -0.07482    2.43032
 60 O     0.00000   -0.00823    0.02548
 61 Mo   -0.00000    0.04710   -0.04572
 62 Mo    0.00000    0.00098   -0.02416
 63 O     0.00287    0.00026    0.00764
 64 O    -0.00287    0.00026    0.00764
 65 O    -0.00000    0.05995   -0.07646
 66 O     0.00000   -0.00443    0.02837
 67 Mo    0.00000   -0.05601    0.12719
 68 Mo   -0.00000    0.06473    0.18050
 69 O    -0.10845   -0.11140    0.05718
 70 O     0.10845   -0.11140    0.05718
 71 O     0.00000   -0.01592   -0.07521
 72 N     0.00000  -31.73084  -24.17344
 73 N    -0.00000   31.58479   24.70482
 74 O    -0.00000    0.16083   -5.65799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.586755   27.238820    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.359019   27.864954    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.117241   24.783997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:49  -1.82   +inf  -637.564998    38     1      
iter:   2  01:29:05  -1.68  -2.05  -656.486359    38     1      
iter:   3  01:31:24  -2.11  -1.46  -637.173662    35     1      
iter:   4  01:33:43  -2.54  -2.05  -636.227272    4      1      
iter:   5  01:36:00  -3.04  -2.57  -636.138670    3      1      
iter:   6  01:38:18  -3.16  -2.87  -636.082101    4      1      
iter:   7  01:40:34  -3.13  -3.00  -636.023723    4      1      
iter:   8  01:42:46  -3.01  -2.95  -636.048944    4      1      
iter:   9  01:45:01  -3.26  -2.72  -635.963403    4      1      
iter:  10  01:47:17  -3.23  -2.99  -635.953333    4      1      
iter:  11  01:49:32  -3.55  -3.13  -635.946178    3      1      
iter:  12  01:51:47  -3.99  -3.26  -635.944321    3      1      
iter:  13  01:54:03  -4.10  -3.46  -635.943709    3      1      
iter:  14  01:56:18  -4.47  -3.54  -635.944329    3      1      
iter:  15  01:58:33  -4.45  -3.15  -635.942271    3      1      
iter:  16  02:00:45  -4.50  -3.60  -635.940390    3      1      
iter:  17  02:03:00  -4.62  -3.79  -635.939741    3      1      
iter:  18  02:05:16  -4.83  -3.70  -635.938669    3      1      
iter:  19  02:07:33  -4.83  -3.81  -635.937919    3      1      
iter:  20  02:09:50  -4.85  -3.73  -635.942985    3      1      
iter:  21  02:12:03  -5.03  -3.42  -635.937928    3      1      
iter:  22  02:14:20  -5.31  -4.04  -635.938039    3      1      
iter:  23  02:16:37  -5.36  -4.09  -635.938324    3      1      
iter:  24  02:18:54  -5.65  -4.05  -635.938285    3      1      
iter:  25  02:21:10  -5.79  -4.18  -635.938229    3      1      
iter:  26  02:23:22  -5.67  -4.23  -635.937427    3      1      
iter:  27  02:25:36  -6.07  -4.03  -635.938267    2      1      
iter:  28  02:27:49  -6.10  -4.27  -635.937927    3      1      
iter:  29  02:30:03  -6.14  -4.76  -635.937881    3      1      
iter:  30  02:32:17  -6.37  -4.78  -635.937935    2      1      
iter:  31  02:34:27  -6.56  -4.87  -635.937950    2      1      
iter:  32  02:36:42  -6.77  -5.01  -635.937980    2      1      
iter:  33  02:38:52  -7.04  -4.94  -635.937831    2      1      
iter:  34  02:40:56  -7.17  -4.84  -635.937935    2      1      
iter:  35  02:43:00  -7.44  -5.34  -635.937941    2      1      

Converged after 35 iterations.

Dipole moment: (-59.240893, -42.730545, -0.542563) |e|*Ang

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

Kinetic:       +225.205026
Potential:     -433.755800
External:        +0.000000
XC:            -439.797792
Entropy (-ST):   -1.247063
Local:          +13.034157
--------------------------
Free energy:   -636.561472
Extrapolated:  -635.937941

Fermi level: -5.37933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25002    0.04785
  0   319     -5.19756    0.03105
  0   320     -5.18580    0.02804
  0   321     -5.17655    0.02585

  1   318     -5.49610    0.33900
  1   319     -5.47539    0.32144
  1   320     -5.45628    0.30374
  1   321     -5.39588    0.24058



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.78078
  1 Mo    0.00000   -0.02371   -3.07927
  2 Mo    0.00000   -0.00339    2.34824
  3 O     2.47061    0.00100   -0.41038
  4 O    -2.47061    0.00100   -0.41038
  5 O     0.00000   -0.01739    2.31818
  6 O     0.00000    0.00143   -3.03708
  7 Mo    0.00000   -0.18154   -0.17236
  8 Mo   -0.00000    0.05579   -0.16420
  9 O     2.62309    0.01821   -0.23558
 10 O    -2.62309    0.01821   -0.23558
 11 O     0.00000   -0.03321    2.20359
 12 O    -0.00000    0.01593    0.01186
 13 Mo    0.00000   -0.15728   -0.03024
 14 Mo    0.00000    0.00035   -0.01992
 15 O    -0.01633    0.01587    0.03675
 16 O     0.01633    0.01587    0.03675
 17 O     0.00000   -0.10024    0.62571
 18 O     0.00000   -0.01510   -0.04528
 19 Mo   -0.00000    0.02592    0.09414
 20 Mo   -0.00000    0.11518   -1.45387
 21 O    -0.11694    0.15814    0.21535
 22 O     0.11694    0.15814    0.21535
 23 O    -0.00000    0.01625   -0.12838
 24 O     0.00000   -0.00313    0.77267
 25 Mo    0.00000   -0.00188   -3.11432
 26 Mo    0.00000   -0.00192    2.35824
 27 O     2.47462   -0.00056   -0.41148
 28 O    -2.47462   -0.00056   -0.41148
 29 O    -0.00000    0.00632    2.29985
 30 O     0.00000   -0.01764   -3.01611
 31 Mo   -0.00000    0.25964   -0.09212
 32 Mo    0.00000   -0.01464    0.01794
 33 O     2.61384   -0.03202   -0.25445
 34 O    -2.61384   -0.03202   -0.25445
 35 O    -0.00000    0.03238    2.21920
 36 O     0.00000   -0.04222    0.04220
 37 Mo   -0.00000    0.14140   -0.09054
 38 Mo    0.00000    0.00618   -0.02882
 39 O    -0.00596   -0.00843    0.03662
 40 O     0.00596   -0.00843    0.03662
 41 O     0.00000   -0.04010    0.13282
 42 O     0.00000   -0.01847   -0.01199
 43 Mo    0.00000   -0.00490    0.12324
 44 Mo    0.00000   -0.05962    4.29613
 45 O    -0.24492   -0.10329    0.13450
 46 O     0.24492   -0.10329    0.13450
 47 O     0.00000    0.00138   -0.07626
 48 O     0.00000   -0.00200    0.76582
 49 Mo   -0.00000    0.01716   -3.09787
 50 Mo   -0.00000    0.00429    2.34020
 51 O     2.46934    0.00020   -0.41301
 52 O    -2.46934    0.00020   -0.41301
 53 O    -0.00000    0.01815    2.31212
 54 O    -0.00000    0.00647   -3.01200
 55 Mo    0.00000   -0.02993    0.13090
 56 Mo    0.00000   -0.01590   -0.04644
 57 O     2.60242    0.02494   -0.26533
 58 O    -2.60242    0.02494   -0.26533
 59 O     0.00000   -0.07494    2.42997
 60 O     0.00000   -0.00719    0.02449
 61 Mo   -0.00000    0.04123   -0.04498
 62 Mo    0.00000    0.00117   -0.02458
 63 O     0.00276    0.00026    0.00672
 64 O    -0.00276    0.00026    0.00672
 65 O    -0.00000    0.05876   -0.07735
 66 O     0.00000   -0.00476    0.02954
 67 Mo    0.00000   -0.04471    0.11063
 68 Mo   -0.00000    0.06799    0.17050
 69 O    -0.09539   -0.09590    0.04967
 70 O     0.09539   -0.09590    0.04967
 71 O     0.00000   -0.01667   -0.06914
 72 N     0.00000  -18.46358  -14.16247
 73 N    -0.00000   18.26096   14.68816
 74 O    -0.00000    0.14290   -5.09195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.591594   27.233008    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.352967   27.869835    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.118500   24.760549    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:11  -2.57   +inf  -636.345655    4      1      
iter:   2  02:50:27  -2.24  -2.38  -642.155253    4      1      
iter:   3  02:52:47  -2.68  -1.71  -636.032597    3      1      
iter:   4  02:55:07  -3.35  -3.14  -636.016551    3      1      
iter:   5  02:57:27  -3.50  -3.33  -636.020995    3      1      
iter:   6  02:59:41  -3.82  -3.14  -636.010583    3      1      
iter:   7  02:01:59  -4.16  -3.50  -636.010587    3      1      
iter:   8  02:04:17  -4.39  -3.61  -636.010038    2      1      
iter:   9  02:06:33  -4.41  -3.73  -636.008381    2      1      
iter:  10  02:08:49  -4.95  -3.64  -636.010142    3      1      
iter:  11  02:11:01  -4.97  -3.70  -636.008172    3      1      
iter:  12  02:13:16  -5.01  -4.04  -636.008430    3      1      
iter:  13  02:15:30  -5.40  -4.14  -636.008284    3      1      
iter:  14  02:17:46  -5.75  -4.23  -636.008395    2      1      
iter:  15  02:20:01  -6.00  -4.41  -636.008555    2      1      
iter:  16  02:22:13  -6.22  -4.54  -636.008140    2      1      
iter:  17  02:24:27  -6.41  -4.16  -636.008605    2      1      
iter:  18  02:26:43  -6.43  -4.59  -636.008615    2      1      
iter:  19  02:28:59  -6.72  -4.58  -636.008599    2      1      
iter:  20  02:31:15  -7.03  -4.77  -636.008612    2      1      
iter:  21  02:33:32  -7.15  -4.68  -636.008581    2      1      
iter:  22  02:35:44  -7.20  -4.93  -636.008627    2      1      
iter:  23  02:38:00  -7.26  -4.90  -636.008475    2      1      
iter:  24  02:40:15  -7.91  -4.97  -636.008556    2      1      

Converged after 24 iterations.

Dipole moment: (-59.240670, -42.730371, -0.511827) |e|*Ang

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

Kinetic:       +227.184531
Potential:     -435.395527
External:        +0.000000
XC:            -440.194824
Entropy (-ST):   -1.246540
Local:          +13.020535
--------------------------
Free energy:   -636.631826
Extrapolated:  -636.008556

Fermi level: -5.34964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.22033    0.04785
  0   319     -5.16759    0.03097
  0   320     -5.15684    0.02822
  0   321     -5.14575    0.02560

  1   318     -5.46646    0.33904
  1   319     -5.44579    0.32152
  1   320     -5.42660    0.30375
  1   321     -5.36622    0.24060



Forces in eV/Ang:
  0 O    -0.00000    0.00691    0.77987
  1 Mo    0.00000   -0.02375   -3.07836
  2 Mo    0.00000   -0.00338    2.34847
  3 O     2.47094    0.00100   -0.41039
  4 O    -2.47094    0.00100   -0.41039
  5 O     0.00000   -0.01741    2.31775
  6 O     0.00000    0.00142   -3.03706
  7 Mo    0.00000   -0.18148   -0.17276
  8 Mo   -0.00000    0.05563   -0.16353
  9 O     2.62305    0.01822   -0.23559
 10 O    -2.62305    0.01822   -0.23559
 11 O     0.00000   -0.03314    2.20349
 12 O    -0.00000    0.01484    0.01086
 13 Mo    0.00000   -0.15712   -0.03020
 14 Mo    0.00000   -0.00011   -0.02001
 15 O    -0.01597    0.01609    0.03711
 16 O     0.01597    0.01609    0.03711
 17 O     0.00000   -0.09930    0.62552
 18 O     0.00000   -0.01514   -0.04443
 19 Mo   -0.00000    0.02596    0.08582
 20 Mo   -0.00000    0.11258   -1.46410
 21 O    -0.11502    0.15783    0.21670
 22 O     0.11502    0.15783    0.21670
 23 O    -0.00000    0.01873   -0.11777
 24 O     0.00000   -0.00311    0.77167
 25 Mo    0.00000   -0.00175   -3.11343
 26 Mo    0.00000   -0.00194    2.35843
 27 O     2.47492   -0.00054   -0.41149
 28 O    -2.47492   -0.00054   -0.41149
 29 O    -0.00000    0.00632    2.29937
 30 O     0.00000   -0.01760   -3.01607
 31 Mo   -0.00000    0.25951   -0.09251
 32 Mo    0.00000   -0.01455    0.01867
 33 O     2.61387   -0.03209   -0.25449
 34 O    -2.61387   -0.03209   -0.25449
 35 O    -0.00000    0.03247    2.21911
 36 O     0.00000   -0.04208    0.04099
 37 Mo   -0.00000    0.14663   -0.08811
 38 Mo    0.00000    0.00628   -0.02801
 39 O    -0.00631   -0.00857    0.03639
 40 O     0.00631   -0.00857    0.03639
 41 O     0.00000   -0.03970    0.10953
 42 O     0.00000   -0.01865   -0.01014
 43 Mo    0.00000   -0.00693    0.11940
 44 Mo    0.00000   -0.05216    3.82807
 45 O    -0.23532   -0.11695    0.12856
 46 O     0.23532   -0.11695    0.12856
 47 O     0.00000   -0.00529   -0.06165
 48 O     0.00000   -0.00200    0.76489
 49 Mo   -0.00000    0.01703   -3.09696
 50 Mo   -0.00000    0.00426    2.34041
 51 O     2.46963    0.00020   -0.41303
 52 O    -2.46963    0.00020   -0.41303
 53 O    -0.00000    0.01816    2.31174
 54 O    -0.00000    0.00641   -3.01202
 55 Mo    0.00000   -0.02983    0.13048
 56 Mo    0.00000   -0.01568   -0.04580
 57 O     2.60244    0.02493   -0.26537
 58 O    -2.60244    0.02493   -0.26537
 59 O     0.00000   -0.07504    2.42967
 60 O     0.00000   -0.00608    0.02350
 61 Mo   -0.00000    0.03568   -0.04297
 62 Mo    0.00000    0.00127   -0.02402
 63 O     0.00254    0.00032    0.00638
 64 O    -0.00254    0.00032    0.00638
 65 O    -0.00000    0.05785   -0.07701
 66 O     0.00000   -0.00497    0.03048
 67 Mo    0.00000   -0.03583    0.09651
 68 Mo   -0.00000    0.06858    0.16143
 69 O    -0.08357   -0.08317    0.04383
 70 O     0.08357   -0.08317    0.04383
 71 O     0.00000   -0.01680   -0.05835
 72 N     0.00000  -18.57566  -14.79302
 73 N    -0.00000   18.39831   15.34013
 74 O    -0.00000    0.12359   -4.56615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.590697   27.213324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.352021   27.884297    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.120376   24.734375    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:55  -2.18   +inf  -636.692801    34     1      
iter:   2  03:17:05  -2.77  -2.66  -636.819447    4      1      
iter:   3  03:19:22  -3.10  -2.46  -636.783677    4      1      
iter:   4  03:21:42  -3.46  -2.50  -636.616782    2      1      
iter:   5  03:24:02  -3.53  -3.19  -636.599049    3      1      
iter:   6  03:26:22  -3.37  -3.34  -636.584462    4      1      
iter:   7  03:28:44  -3.56  -3.34  -636.576890    3      1      
iter:   8  03:31:04  -3.88  -3.29  -636.572555    3      1      
iter:   9  03:33:25  -3.81  -3.37  -636.594762    3      1      
iter:  10  03:35:43  -4.14  -2.94  -636.568880    3      1      
iter:  11  03:38:00  -4.55  -3.58  -636.568989    3      1      
iter:  12  03:40:16  -4.66  -3.77  -636.568518    3      1      
iter:  13  03:42:33  -4.70  -3.87  -636.568180    3      1      
iter:  14  03:44:49  -4.74  -3.91  -636.567639    3      1      
iter:  15  03:47:06  -4.99  -4.12  -636.567037    3      1      
iter:  16  03:49:23  -5.29  -3.81  -636.568571    3      1      
iter:  17  03:51:39  -5.48  -3.85  -636.567385    3      1      
iter:  18  03:53:56  -5.68  -4.26  -636.567391    3      1      
iter:  19  03:56:09  -5.77  -4.50  -636.567400    3      1      
iter:  20  03:58:25  -5.88  -4.51  -636.567459    3      1      
iter:  21  04:00:31  -5.87  -4.59  -636.567562    3      1      
iter:  22  04:02:49  -6.39  -4.46  -636.566939    2      1      
iter:  23  04:05:06  -6.32  -4.14  -636.567418    2      1      
iter:  24  04:07:24  -6.90  -4.90  -636.567413    2      1      
iter:  25  04:09:42  -7.18  -4.87  -636.567355    2      1      
iter:  26  04:11:57  -7.12  -4.92  -636.567342    2      1      
iter:  27  04:14:13  -7.45  -4.99  -636.567344    2      1      

Converged after 27 iterations.

Dipole moment: (-59.240444, -42.729830, -0.481422) |e|*Ang

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

Kinetic:       +223.475439
Potential:     -432.767715
External:        +0.000000
XC:            -439.649650
Entropy (-ST):   -1.246175
Local:          +12.997669
--------------------------
Free energy:   -637.190432
Extrapolated:  -636.567344

Fermi level: -5.32016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19113    0.04796
  0   319     -5.13792    0.03092
  0   320     -5.12804    0.02838
  0   321     -5.11490    0.02529

  1   318     -5.43693    0.33899
  1   319     -5.41645    0.32165
  1   320     -5.39693    0.30357
  1   321     -5.33700    0.24089



Forces in eV/Ang:
  0 O    -0.00000    0.00692    0.77885
  1 Mo    0.00000   -0.02379   -3.07595
  2 Mo    0.00000   -0.00340    2.34990
  3 O     2.47167    0.00102   -0.40988
  4 O    -2.47167    0.00102   -0.40988
  5 O     0.00000   -0.01746    2.31785
  6 O     0.00000    0.00142   -3.03644
  7 Mo    0.00000   -0.18147   -0.17250
  8 Mo   -0.00000    0.05546   -0.16254
  9 O     2.62306    0.01825   -0.23559
 10 O    -2.62306    0.01825   -0.23559
 11 O     0.00000   -0.03311    2.20339
 12 O    -0.00000    0.01384    0.01003
 13 Mo    0.00000   -0.15689   -0.02966
 14 Mo    0.00000   -0.00074   -0.02023
 15 O    -0.01581    0.01634    0.03718
 16 O     0.01581    0.01634    0.03718
 17 O     0.00000   -0.09809    0.62421
 18 O     0.00000   -0.01567   -0.04415
 19 Mo   -0.00000    0.02723    0.07635
 20 Mo   -0.00000    0.10671   -1.47775
 21 O    -0.11348    0.15747    0.21981
 22 O     0.11348    0.15747    0.21981
 23 O    -0.00000    0.02035   -0.11130
 24 O     0.00000   -0.00311    0.77050
 25 Mo    0.00000   -0.00162   -3.11103
 26 Mo    0.00000   -0.00194    2.35990
 27 O     2.47564   -0.00055   -0.41099
 28 O    -2.47564   -0.00055   -0.41099
 29 O    -0.00000    0.00632    2.29939
 30 O     0.00000   -0.01763   -3.01527
 31 Mo   -0.00000    0.25939   -0.09222
 32 Mo    0.00000   -0.01444    0.01976
 33 O     2.61392   -0.03220   -0.25453
 34 O    -2.61392   -0.03220   -0.25453
 35 O    -0.00000    0.03257    2.21893
 36 O     0.00000   -0.04195    0.03981
 37 Mo   -0.00000    0.15245   -0.08537
 38 Mo    0.00000    0.00645   -0.02714
 39 O    -0.00699   -0.00886    0.03567
 40 O     0.00699   -0.00886    0.03567
 41 O     0.00000   -0.03911    0.08025
 42 O     0.00000   -0.01786   -0.00877
 43 Mo    0.00000   -0.01149    0.11382
 44 Mo    0.00000   -0.04313    3.19358
 45 O    -0.22340   -0.13395    0.12187
 46 O     0.22340   -0.13395    0.12187
 47 O     0.00000   -0.01202   -0.05283
 48 O     0.00000   -0.00197    0.76382
 49 Mo   -0.00000    0.01689   -3.09452
 50 Mo   -0.00000    0.00424    2.34187
 51 O     2.47034    0.00021   -0.41253
 52 O    -2.47034    0.00021   -0.41253
 53 O    -0.00000    0.01819    2.31192
 54 O    -0.00000    0.00640   -3.01132
 55 Mo    0.00000   -0.02968    0.13071
 56 Mo    0.00000   -0.01548   -0.04486
 57 O     2.60249    0.02495   -0.26544
 58 O    -2.60249    0.02495   -0.26544
 59 O     0.00000   -0.07511    2.42939
 60 O     0.00000   -0.00497    0.02264
 61 Mo   -0.00000    0.02930   -0.04062
 62 Mo    0.00000    0.00148   -0.02346
 63 O     0.00225    0.00052    0.00556
 64 O    -0.00225    0.00052    0.00556
 65 O    -0.00000    0.05689   -0.07789
 66 O     0.00000   -0.00580    0.03143
 67 Mo    0.00000   -0.02422    0.07858
 68 Mo   -0.00000    0.07108    0.14944
 69 O    -0.06844   -0.06627    0.03619
 70 O     0.06844   -0.06627    0.03619
 71 O     0.00000   -0.01715   -0.05209
 72 N     0.00000  -13.45060  -11.11563
 73 N    -0.00000   13.32821   11.67543
 74 O    -0.00000    0.12448   -3.82200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.594483   27.193617    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.346747   27.896834    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.122430   24.713192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:59  -2.25   +inf  -636.928393    34     1      
iter:   2  04:27:16  -2.81  -2.84  -637.148827    4      1      
iter:   3  04:29:34  -3.15  -2.36  -636.933716    3      1      
iter:   4  04:31:53  -3.43  -2.78  -636.893163    3      1      
iter:   5  04:34:00  -3.47  -3.20  -636.877579    3      1      
iter:   6  04:36:21  -3.49  -3.46  -636.874343    3      1      
iter:   7  04:38:40  -3.82  -3.45  -636.868819    3      1      
iter:   8  04:40:58  -4.00  -3.48  -636.869836    3      1      
iter:   9  04:43:15  -4.24  -3.50  -636.866895    3      1      
iter:  10  04:45:31  -4.41  -3.41  -636.866436    3      1      
iter:  11  04:47:48  -4.70  -3.84  -636.866374    3      1      
iter:  12  04:50:06  -4.85  -3.94  -636.865938    3      1      
iter:  13  04:52:23  -5.06  -4.01  -636.866029    3      1      
iter:  14  04:54:41  -5.09  -4.02  -636.865494    3      1      
iter:  15  04:56:57  -5.48  -4.00  -636.868288    3      1      
iter:  16  04:59:13  -5.52  -3.61  -636.865890    3      1      
iter:  17  05:01:31  -5.80  -4.36  -636.865799    3      1      
iter:  18  05:03:48  -5.94  -4.54  -636.865811    3      1      
iter:  19  05:06:04  -5.97  -4.48  -636.865736    2      1      
iter:  20  05:08:20  -6.03  -4.55  -636.865799    3      1      
iter:  21  05:10:29  -6.18  -4.57  -636.865150    3      1      
iter:  22  05:12:43  -6.18  -4.02  -636.865807    2      1      
iter:  23  05:15:01  -6.62  -4.58  -636.865765    2      1      
iter:  24  05:17:17  -6.84  -4.79  -636.865749    2      1      
iter:  25  05:19:33  -7.05  -4.83  -636.865714    2      1      
iter:  26  05:21:47  -7.06  -4.98  -636.865705    2      1      
iter:  27  05:24:01  -7.56  -5.16  -636.865787    2      1      

Converged after 27 iterations.

Dipole moment: (-59.240272, -42.729581, -0.455781) |e|*Ang

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

Kinetic:       +221.734271
Potential:     -431.567937
External:        +0.000000
XC:            -439.388439
Entropy (-ST):   -1.245566
Local:          +12.979101
--------------------------
Free energy:   -637.488570
Extrapolated:  -636.865787

Fermi level: -5.29621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.16673    0.04779
  0   319     -5.11373    0.03086
  0   320     -5.10487    0.02858
  0   321     -5.08995    0.02506

  1   318     -5.41318    0.33915
  1   319     -5.39234    0.32150
  1   320     -5.37342    0.30399
  1   321     -5.31264    0.24044



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.77803
  1 Mo    0.00000   -0.02382   -3.07684
  2 Mo    0.00000   -0.00340    2.34834
  3 O     2.47064    0.00103   -0.41035
  4 O    -2.47064    0.00103   -0.41035
  5 O     0.00000   -0.01746    2.31707
  6 O     0.00000    0.00142   -3.03715
  7 Mo    0.00000   -0.18155   -0.17321
  8 Mo   -0.00000    0.05528   -0.16256
  9 O     2.62297    0.01828   -0.23583
 10 O    -2.62297    0.01828   -0.23583
 11 O     0.00000   -0.03301    2.20362
 12 O    -0.00000    0.01294    0.00914
 13 Mo    0.00000   -0.15688   -0.03006
 14 Mo    0.00000   -0.00117   -0.02115
 15 O    -0.01528    0.01661    0.03713
 16 O     0.01528    0.01661    0.03713
 17 O     0.00000   -0.09716    0.62336
 18 O     0.00000   -0.01592   -0.04339
 19 Mo   -0.00000    0.02735    0.06823
 20 Mo   -0.00000    0.10321   -1.48911
 21 O    -0.11183    0.15747    0.22128
 22 O     0.11183    0.15747    0.22128
 23 O    -0.00000    0.02203   -0.10169
 24 O     0.00000   -0.00311    0.76956
 25 Mo    0.00000   -0.00151   -3.11195
 26 Mo    0.00000   -0.00196    2.35835
 27 O     2.47460   -0.00054   -0.41146
 28 O    -2.47460   -0.00054   -0.41146
 29 O    -0.00000    0.00631    2.29858
 30 O     0.00000   -0.01755   -3.01594
 31 Mo   -0.00000    0.25939   -0.09298
 32 Mo    0.00000   -0.01433    0.01986
 33 O     2.61386   -0.03226   -0.25480
 34 O    -2.61386   -0.03226   -0.25480
 35 O    -0.00000    0.03269    2.21916
 36 O     0.00000   -0.04184    0.03877
 37 Mo   -0.00000    0.15713   -0.08388
 38 Mo    0.00000    0.00660   -0.02796
 39 O    -0.00710   -0.00903    0.03526
 40 O     0.00710   -0.00903    0.03526
 41 O     0.00000   -0.03829    0.05505
 42 O     0.00000   -0.01755   -0.00646
 43 Mo    0.00000   -0.01401    0.10901
 44 Mo    0.00000   -0.03569    2.59804
 45 O    -0.21317   -0.14817    0.11706
 46 O     0.21317   -0.14817    0.11706
 47 O     0.00000   -0.01859   -0.04198
 48 O     0.00000   -0.00196    0.76300
 49 Mo   -0.00000    0.01677   -3.09541
 50 Mo   -0.00000    0.00424    2.34036
 51 O     2.46928    0.00022   -0.41302
 52 O    -2.46928    0.00022   -0.41302
 53 O    -0.00000    0.01819    2.31117
 54 O    -0.00000    0.00630   -3.01204
 55 Mo    0.00000   -0.02957    0.13003
 56 Mo    0.00000   -0.01528   -0.04473
 57 O     2.60244    0.02493   -0.26573
 58 O    -2.60244    0.02493   -0.26573
 59 O     0.00000   -0.07522    2.42943
 60 O     0.00000   -0.00393    0.02170
 61 Mo   -0.00000    0.02415   -0.03942
 62 Mo    0.00000    0.00145   -0.02417
 63 O     0.00248    0.00052    0.00513
 64 O    -0.00248    0.00052    0.00513
 65 O    -0.00000    0.05636   -0.07854
 66 O     0.00000   -0.00626    0.03286
 67 Mo    0.00000   -0.01515    0.06312
 68 Mo   -0.00000    0.07155    0.14068
 69 O    -0.05512   -0.05222    0.03016
 70 O     0.05512   -0.05222    0.03016
 71 O     0.00000   -0.01678   -0.04341
 72 N     0.00000  -10.41955   -8.93051
 73 N    -0.00000   10.28173    9.47752
 74 O    -0.00000    0.11604   -3.18730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.599889   27.167070    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.339219   27.911939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.125232   24.691805    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:34:29  -2.06   +inf  -637.243321    36     1      
iter:   2  05:36:46  -2.62  -2.61  -637.318741    4      1      
iter:   3  05:39:03  -3.00  -2.50  -637.190545    3      1      
iter:   4  05:41:20  -3.23  -2.91  -637.216915    3      1      
iter:   5  05:43:35  -3.36  -2.80  -637.166389    3      1      
iter:   6  05:45:46  -3.32  -3.19  -637.154681    4      1      
iter:   7  05:48:05  -3.53  -3.41  -637.148102    3      1      
iter:   8  05:50:22  -3.89  -3.30  -637.145266    3      1      
iter:   9  05:52:38  -4.01  -3.51  -637.143171    3      1      
iter:  10  05:54:55  -4.38  -3.68  -637.142387    3      1      
iter:  11  05:57:14  -4.59  -3.58  -637.143343    3      1      
iter:  12  05:59:32  -4.81  -3.70  -637.142170    3      1      
iter:  13  06:01:49  -4.89  -3.93  -637.142063    3      1      
iter:  14  06:04:04  -4.89  -3.97  -637.141441    3      1      
iter:  15  06:06:21  -5.09  -4.05  -637.141470    3      1      
iter:  16  06:08:38  -5.55  -3.97  -637.142040    3      1      
iter:  17  06:10:57  -5.75  -4.00  -637.141244    3      1      
iter:  18  06:13:13  -5.77  -4.17  -637.141635    3      1      
iter:  19  06:15:29  -5.84  -4.39  -637.141424    3      1      
iter:  20  06:17:45  -5.83  -4.46  -637.141496    3      1      
iter:  21  06:20:02  -5.91  -4.56  -637.141501    3      1      
iter:  22  06:22:17  -6.21  -4.49  -637.141230    3      1      
iter:  23  06:24:24  -6.38  -4.36  -637.141442    2      1      
iter:  24  06:26:37  -6.55  -4.79  -637.141355    2      1      
iter:  25  06:28:52  -6.76  -4.88  -637.141380    2      1      
iter:  26  06:31:08  -6.98  -4.94  -637.141357    2      1      
iter:  27  06:33:26  -7.08  -5.06  -637.141356    2      1      
iter:  28  06:35:40  -7.26  -5.04  -637.141456    2      1      
iter:  29  06:37:55  -7.55  -4.85  -637.141379    2      1      

Converged after 29 iterations.

Dipole moment: (-59.240101, -42.729240, -0.431828) |e|*Ang

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

Kinetic:       +219.399688
Potential:     -429.879654
External:        +0.000000
XC:            -438.994283
Entropy (-ST):   -1.245429
Local:          +12.955584
--------------------------
Free energy:   -637.764094
Extrapolated:  -637.141379

Fermi level: -5.27275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.14360    0.04791
  0   319     -5.09020    0.03084
  0   320     -5.08179    0.02867
  0   321     -5.06529    0.02480

  1   318     -5.38959    0.33905
  1   319     -5.36899    0.32160
  1   320     -5.34971    0.30375
  1   321     -5.28949    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.77706
  1 Mo    0.00000   -0.02383   -3.07452
  2 Mo    0.00000   -0.00340    2.34954
  3 O     2.47179    0.00104   -0.41003
  4 O    -2.47179    0.00104   -0.41003
  5 O     0.00000   -0.01748    2.31745
  6 O     0.00000    0.00140   -3.03566
  7 Mo    0.00000   -0.18149   -0.17279
  8 Mo   -0.00000    0.05511   -0.16151
  9 O     2.62278    0.01831   -0.23546
 10 O    -2.62278    0.01831   -0.23546
 11 O     0.00000   -0.03300    2.20344
 12 O    -0.00000    0.01194    0.00847
 13 Mo    0.00000   -0.15673   -0.02976
 14 Mo    0.00000   -0.00159   -0.02105
 15 O    -0.01515    0.01682    0.03732
 16 O     0.01515    0.01682    0.03732
 17 O     0.00000   -0.09563    0.62201
 18 O     0.00000   -0.01633   -0.04313
 19 Mo   -0.00000    0.02725    0.06000
 20 Mo   -0.00000    0.09958   -1.49899
 21 O    -0.11016    0.15716    0.22370
 22 O     0.11016    0.15716    0.22370
 23 O    -0.00000    0.02313   -0.09397
 24 O     0.00000   -0.00309    0.76848
 25 Mo    0.00000   -0.00138   -3.10962
 26 Mo    0.00000   -0.00198    2.35953
 27 O     2.47573   -0.00053   -0.41115
 28 O    -2.47573   -0.00053   -0.41115
 29 O    -0.00000    0.00630    2.29890
 30 O     0.00000   -0.01759   -3.01435
 31 Mo   -0.00000    0.25929   -0.09247
 32 Mo    0.00000   -0.01424    0.02093
 33 O     2.61371   -0.03233   -0.25446
 34 O    -2.61371   -0.03233   -0.25446
 35 O    -0.00000    0.03275    2.21885
 36 O     0.00000   -0.04172    0.03794
 37 Mo   -0.00000    0.16237   -0.08099
 38 Mo    0.00000    0.00668   -0.02638
 39 O    -0.00781   -0.00929    0.03480
 40 O     0.00781   -0.00929    0.03480
 41 O     0.00000   -0.03722    0.02725
 42 O     0.00000   -0.01737   -0.00549
 43 Mo    0.00000   -0.01641    0.10355
 44 Mo    0.00000   -0.02775    1.91109
 45 O    -0.20232   -0.16287    0.11364
 46 O     0.20232   -0.16287    0.11364
 47 O     0.00000   -0.02478   -0.03113
 48 O     0.00000   -0.00195    0.76200
 49 Mo   -0.00000    0.01662   -3.09309
 50 Mo   -0.00000    0.00421    2.34156
 51 O     2.47040    0.00021   -0.41271
 52 O    -2.47040    0.00021   -0.41271
 53 O    -0.00000    0.01821    2.31161
 54 O    -0.00000    0.00632   -3.01053
 55 Mo    0.00000   -0.02951    0.13046
 56 Mo    0.00000   -0.01509   -0.04372
 57 O     2.60230    0.02493   -0.26540
 58 O    -2.60230    0.02493   -0.26540
 59 O     0.00000   -0.07527    2.42905
 60 O     0.00000   -0.00275    0.02093
 61 Mo   -0.00000    0.01809   -0.03662
 62 Mo    0.00000    0.00158   -0.02318
 63 O     0.00202    0.00073    0.00451
 64 O    -0.00202    0.00073    0.00451
 65 O    -0.00000    0.05552   -0.07974
 66 O     0.00000   -0.00641    0.03350
 67 Mo    0.00000   -0.00572    0.04830
 68 Mo   -0.00000    0.07096    0.13204
 69 O    -0.04067   -0.03703    0.02474
 70 O     0.04067   -0.03703    0.02474
 71 O     0.00000   -0.01665   -0.03622
 72 N     0.00000   -6.99216   -6.26289
 73 N    -0.00000    6.84825    6.82529
 74 O    -0.00000    0.11994   -2.46560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.608299   27.138176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.327511   27.927217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.129094   24.668979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:46:31  -1.99   +inf  -637.384143    37     1      
iter:   2  06:48:49  -2.57  -2.78  -637.457051    4      1      
iter:   3  06:51:07  -2.89  -2.57  -637.452579    4      1      
iter:   4  06:53:23  -3.20  -2.59  -637.345690    2      1      
iter:   5  06:55:40  -3.30  -3.24  -637.329911    3      1      
iter:   6  06:57:58  -3.28  -3.39  -637.322011    4      1      
iter:   7  07:00:17  -3.57  -3.37  -637.315373    3      1      
iter:   8  07:02:32  -3.92  -3.36  -637.313392    3      1      
iter:   9  07:04:48  -3.98  -3.41  -637.332657    3      1      
iter:  10  07:06:55  -4.23  -2.99  -637.310911    3      1      
iter:  11  07:09:13  -4.59  -3.69  -637.310962    3      1      
iter:  12  07:11:32  -4.76  -3.86  -637.310879    3      1      
iter:  13  07:13:54  -4.86  -3.85  -637.310499    3      1      
iter:  14  07:16:13  -4.95  -3.98  -637.310176    3      1      
iter:  15  07:18:32  -5.14  -4.14  -637.309490    3      1      
iter:  16  07:20:52  -5.45  -3.76  -637.311071    2      1      
iter:  17  07:23:08  -5.61  -3.90  -637.310041    3      1      
iter:  18  07:25:22  -5.80  -4.37  -637.310032    3      1      
iter:  19  07:27:38  -5.87  -4.58  -637.310073    3      1      
iter:  20  07:29:56  -5.99  -4.54  -637.310080    3      1      
iter:  21  07:32:10  -6.06  -4.71  -637.310176    2      1      
iter:  22  07:34:26  -6.61  -4.57  -637.309725    2      1      
iter:  23  07:36:44  -6.58  -4.35  -637.310032    2      1      
iter:  24  07:38:59  -7.07  -5.03  -637.310046    2      1      
iter:  25  07:41:05  -7.31  -4.95  -637.310002    2      1      
iter:  26  07:43:21  -7.35  -5.07  -637.310000    2      1      
iter:  27  07:45:37  -7.49  -5.13  -637.309993    2      1      

Converged after 27 iterations.

Dipole moment: (-59.239909, -42.728840, -0.405705) |e|*Ang

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

Kinetic:       +218.064687
Potential:     -428.934579
External:        +0.000000
XC:            -438.742003
Entropy (-ST):   -1.245165
Local:          +12.924484
--------------------------
Free energy:   -637.932576
Extrapolated:  -637.309993

Fermi level: -5.24743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.11841    0.04796
  0   319     -5.06481    0.03082
  0   320     -5.05687    0.02877
  0   321     -5.03871    0.02452

  1   318     -5.36427    0.33905
  1   319     -5.34377    0.32169
  1   320     -5.32433    0.30369
  1   321     -5.26429    0.24092



Forces in eV/Ang:
  0 O    -0.00000    0.00698    0.77603
  1 Mo    0.00000   -0.02386   -3.07354
  2 Mo    0.00000   -0.00340    2.34954
  3 O     2.47228    0.00105   -0.41026
  4 O    -2.47228    0.00105   -0.41026
  5 O     0.00000   -0.01752    2.31721
  6 O    -0.00000    0.00139   -3.03547
  7 Mo    0.00000   -0.18145   -0.17278
  8 Mo   -0.00000    0.05492   -0.16064
  9 O     2.62279    0.01834   -0.23557
 10 O    -2.62279    0.01834   -0.23557
 11 O     0.00000   -0.03295    2.20330
 12 O    -0.00000    0.01097    0.00752
 13 Mo    0.00000   -0.15670   -0.02941
 14 Mo    0.00000   -0.00201   -0.02157
 15 O    -0.01486    0.01703    0.03738
 16 O     0.01486    0.01703    0.03738
 17 O     0.00000   -0.09384    0.62053
 18 O     0.00000   -0.01654   -0.04265
 19 Mo   -0.00000    0.02762    0.05285
 20 Mo   -0.00000    0.09554   -1.50852
 21 O    -0.10872    0.15692    0.22664
 22 O     0.10872    0.15692    0.22664
 23 O    -0.00000    0.02430   -0.08528
 24 O     0.00000   -0.00308    0.76734
 25 Mo    0.00000   -0.00126   -3.10864
 26 Mo    0.00000   -0.00199    2.35952
 27 O     2.47620   -0.00052   -0.41139
 28 O    -2.47620   -0.00052   -0.41139
 29 O    -0.00000    0.00630    2.29859
 30 O     0.00000   -0.01760   -3.01405
 31 Mo   -0.00000    0.25919   -0.09240
 32 Mo    0.00000   -0.01412    0.02187
 33 O     2.61374   -0.03241   -0.25458
 34 O    -2.61374   -0.03241   -0.25458
 35 O    -0.00000    0.03284    2.21868
 36 O     0.00000   -0.04158    0.03689
 37 Mo   -0.00000    0.16792   -0.07799
 38 Mo    0.00000    0.00677   -0.02552
 39 O    -0.00834   -0.00955    0.03421
 40 O     0.00834   -0.00955    0.03421
 41 O     0.00000   -0.03578   -0.00389
 42 O     0.00000   -0.01705   -0.00449
 43 Mo    0.00000   -0.01973    0.09857
 44 Mo    0.00000   -0.02071    1.07104
 45 O    -0.18992   -0.17925    0.11125
 46 O     0.18992   -0.17925    0.11125
 47 O     0.00000   -0.03171   -0.01933
 48 O     0.00000   -0.00193    0.76096
 49 Mo   -0.00000    0.01647   -3.09211
 50 Mo   -0.00000    0.00419    2.34156
 51 O     2.47086    0.00021   -0.41295
 52 O    -2.47086    0.00021   -0.41295
 53 O    -0.00000    0.01824    2.31142
 54 O    -0.00000    0.00630   -3.01030
 55 Mo    0.00000   -0.02940    0.13045
 56 Mo    0.00000   -0.01488   -0.04283
 57 O     2.60236    0.02493   -0.26554
 58 O    -2.60236    0.02493   -0.26554
 59 O     0.00000   -0.07535    2.42885
 60 O     0.00000   -0.00151    0.01987
 61 Mo   -0.00000    0.01158   -0.03357
 62 Mo    0.00000    0.00166   -0.02293
 63 O     0.00173    0.00095    0.00374
 64 O    -0.00173    0.00095    0.00374
 65 O    -0.00000    0.05476   -0.08099
 66 O     0.00000   -0.00676    0.03419
 67 Mo   -0.00000    0.00508    0.03266
 68 Mo   -0.00000    0.06984    0.12337
 69 O    -0.02374   -0.01941    0.01916
 70 O     0.02374   -0.01941    0.01916
 71 O     0.00000   -0.01641   -0.02794
 72 N     0.00000   -4.37337   -3.91640
 73 N    -0.00000    4.14922    4.54591
 74 O    -0.00000    0.14671   -1.58963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.616128   27.111229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.314126   27.942438    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.134513   24.648229    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:51:55  -2.04   +inf  -637.488954    35     1      
iter:   2  07:54:15  -2.56  -2.73  -637.905703    4      1      
iter:   3  07:56:36  -2.91  -2.23  -637.497879    4      1      
iter:   4  07:58:53  -3.23  -2.68  -637.431499    3      1      
iter:   5  08:01:14  -3.42  -3.21  -637.417783    3      1      
iter:   6  08:03:34  -3.35  -3.45  -637.407632    4      1      
iter:   7  08:05:56  -3.55  -3.39  -637.401220    3      1      
iter:   8  08:08:15  -3.88  -3.39  -637.401953    3      1      
iter:   9  08:10:36  -4.17  -3.42  -637.398889    3      1      
iter:  10  08:12:56  -4.36  -3.30  -637.397375    3      1      
iter:  11  08:15:13  -4.66  -3.79  -637.397486    3      1      
iter:  12  08:17:27  -4.87  -3.82  -637.396816    3      1      
iter:  13  08:19:48  -5.13  -3.92  -637.396960    3      1      
iter:  14  08:22:09  -5.09  -3.93  -637.396146    3      1      
iter:  15  08:24:30  -5.01  -3.95  -637.399585    3      1      
iter:  16  08:26:47  -5.32  -3.52  -637.396156    2      1      
iter:  17  08:29:08  -5.73  -4.08  -637.396343    3      1      
iter:  18  08:31:28  -5.89  -4.55  -637.396464    2      1      
iter:  19  08:33:43  -5.94  -4.51  -637.396425    2      1      
iter:  20  08:35:58  -6.39  -4.58  -637.396431    2      1      
iter:  21  08:38:14  -6.53  -4.62  -637.396189    2      1      
iter:  22  08:40:29  -6.61  -4.54  -637.396406    2      1      
iter:  23  08:42:43  -7.01  -4.77  -637.396299    2      1      
iter:  24  08:44:57  -7.12  -4.80  -637.396311    2      1      
iter:  25  08:47:06  -7.49  -5.12  -637.396344    2      1      

Converged after 25 iterations.

Dipole moment: (-59.239760, -42.728568, -0.381353) |e|*Ang

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

Kinetic:       +217.045506
Potential:     -428.193273
External:        +0.000000
XC:            -438.512789
Entropy (-ST):   -1.244843
Local:          +12.886634
--------------------------
Free energy:   -638.018766
Extrapolated:  -637.396344

Fermi level: -5.22444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.09530    0.04792
  0   319     -5.04173    0.03080
  0   320     -5.03432    0.02888
  0   321     -5.01462    0.02428

  1   318     -5.34135    0.33911
  1   319     -5.32078    0.32169
  1   320     -5.30147    0.30382
  1   321     -5.24119    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00699    0.77502
  1 Mo    0.00000   -0.02386   -3.07368
  2 Mo    0.00000   -0.00340    2.34733
  3 O     2.47219    0.00106   -0.41118
  4 O    -2.47219    0.00106   -0.41118
  5 O     0.00000   -0.01755    2.31699
  6 O    -0.00000    0.00136   -3.03530
  7 Mo    0.00000   -0.18148   -0.17286
  8 Mo   -0.00000    0.05471   -0.16020
  9 O     2.62282    0.01837   -0.23551
 10 O    -2.62282    0.01837   -0.23551
 11 O     0.00000   -0.03290    2.20333
 12 O    -0.00000    0.01004    0.00676
 13 Mo    0.00000   -0.15676   -0.02939
 14 Mo    0.00000   -0.00231   -0.02194
 15 O    -0.01444    0.01727    0.03739
 16 O     0.01444    0.01727    0.03739
 17 O     0.00000   -0.09155    0.61849
 18 O     0.00000   -0.01670   -0.04233
 19 Mo   -0.00000    0.02749    0.04709
 20 Mo   -0.00000    0.09137   -1.51476
 21 O    -0.10745    0.15671    0.23022
 22 O     0.10745    0.15671    0.23022
 23 O    -0.00000    0.02489   -0.07706
 24 O     0.00000   -0.00307    0.76622
 25 Mo    0.00000   -0.00115   -3.10878
 26 Mo    0.00000   -0.00201    2.35729
 27 O     2.47610   -0.00051   -0.41232
 28 O    -2.47610   -0.00051   -0.41232
 29 O    -0.00000    0.00629    2.29831
 30 O     0.00000   -0.01757   -3.01383
 31 Mo   -0.00000    0.25916   -0.09242
 32 Mo    0.00000   -0.01400    0.02241
 33 O     2.61377   -0.03246   -0.25458
 34 O    -2.61377   -0.03246   -0.25458
 35 O    -0.00000    0.03294    2.21870
 36 O     0.00000   -0.04145    0.03602
 37 Mo   -0.00000    0.17271   -0.07552
 38 Mo    0.00000    0.00689   -0.02488
 39 O    -0.00876   -0.00980    0.03381
 40 O     0.00876   -0.00980    0.03381
 41 O     0.00000   -0.03387   -0.03370
 42 O     0.00000   -0.01677   -0.00357
 43 Mo    0.00000   -0.02262    0.09399
 44 Mo    0.00000   -0.01542    0.19786
 45 O    -0.17872   -0.19444    0.11107
 46 O     0.17872   -0.19444    0.11107
 47 O     0.00000   -0.03824   -0.00851
 48 O     0.00000   -0.00193    0.75995
 49 Mo   -0.00000    0.01633   -3.09225
 50 Mo   -0.00000    0.00418    2.33937
 51 O     2.47075    0.00021   -0.41389
 52 O    -2.47075    0.00021   -0.41389
 53 O    -0.00000    0.01826    2.31122
 54 O    -0.00000    0.00627   -3.01011
 55 Mo    0.00000   -0.02931    0.13043
 56 Mo    0.00000   -0.01468   -0.04227
 57 O     2.60241    0.02493   -0.26554
 58 O    -2.60241    0.02493   -0.26554
 59 O     0.00000   -0.07542    2.42881
 60 O     0.00000   -0.00024    0.01895
 61 Mo   -0.00000    0.00551   -0.03073
 62 Mo    0.00000    0.00155   -0.02285
 63 O     0.00160    0.00110    0.00317
 64 O    -0.00160    0.00110    0.00317
 65 O    -0.00000    0.05403   -0.08316
 66 O     0.00000   -0.00707    0.03490
 67 Mo   -0.00000    0.01561    0.01872
 68 Mo   -0.00000    0.06730    0.11773
 69 O    -0.00678   -0.00185    0.01372
 70 O     0.00678   -0.00185    0.01372
 71 O     0.00000   -0.01632   -0.02063
 72 N     0.00000   -2.19470   -1.75107
 73 N    -0.00000    2.05397    2.25017
 74 O    -0.00000    0.15775   -0.64734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.621628   27.091501    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.303634   27.952896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.140653   24.633584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:11  -2.32   +inf  -637.459696    36     1      
iter:   2  08:54:31  -2.88  -2.87  -637.552517    4      1      
iter:   3  08:56:40  -3.20  -2.54  -637.505739    3      1      
iter:   4  08:58:59  -3.55  -2.68  -637.432598    3      1      
iter:   5  09:01:16  -3.71  -3.38  -637.424857    3      1      
iter:   6  09:03:32  -3.65  -3.56  -637.420136    3      1      
iter:   7  09:05:47  -3.85  -3.53  -637.416332    3      1      
iter:   8  09:08:01  -4.21  -3.50  -637.415270    3      1      
iter:   9  09:10:18  -4.28  -3.69  -637.418396    3      1      
iter:  10  09:12:35  -4.79  -3.41  -637.414212    3      1      
iter:  11  09:14:53  -5.09  -3.70  -637.414672    3      1      
iter:  12  09:17:09  -5.17  -4.00  -637.414342    3      1      
iter:  13  09:19:23  -5.46  -4.07  -637.414520    3      1      
iter:  14  09:21:38  -5.46  -4.07  -637.414129    3      1      
iter:  15  09:23:54  -5.55  -4.27  -637.413922    3      1      
iter:  16  09:26:11  -5.79  -4.15  -637.415694    2      1      
iter:  17  09:28:29  -5.85  -3.77  -637.414092    3      1      
iter:  18  09:30:43  -6.36  -4.68  -637.414143    2      1      
iter:  19  09:32:58  -6.43  -4.77  -637.414143    2      1      
iter:  20  09:35:04  -6.61  -4.69  -637.414149    2      1      
iter:  21  09:37:18  -6.85  -4.90  -637.414158    2      1      
iter:  22  09:39:31  -6.98  -4.93  -637.414033    2      1      
iter:  23  09:41:45  -7.21  -4.88  -637.414120    2      1      
iter:  24  09:44:00  -7.39  -5.28  -637.414097    2      1      
iter:  25  09:46:04  -7.60  -5.34  -637.414095    2      1      

Converged after 25 iterations.

Dipole moment: (-59.239635, -42.728523, -0.363447) |e|*Ang

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

Kinetic:       +216.515967
Potential:     -427.805427
External:        +0.000000
XC:            -438.358314
Entropy (-ST):   -1.244733
Local:          +12.856045
--------------------------
Free energy:   -638.036461
Extrapolated:  -637.414095

Fermi level: -5.20701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07798    0.04796
  0   319     -5.02428    0.03079
  0   320     -5.01714    0.02895
  0   321     -4.99645    0.02412

  1   318     -5.32390    0.33908
  1   319     -5.30343    0.32175
  1   320     -5.28398    0.30376
  1   321     -5.22387    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77446
  1 Mo    0.00000   -0.02385   -3.07268
  2 Mo    0.00000   -0.00340    2.34852
  3 O     2.47253    0.00108   -0.41068
  4 O    -2.47253    0.00108   -0.41068
  5 O     0.00000   -0.01756    2.31693
  6 O    -0.00000    0.00135   -3.03505
  7 Mo    0.00000   -0.18143   -0.17278
  8 Mo   -0.00000    0.05456   -0.15961
  9 O     2.62279    0.01839   -0.23545
 10 O    -2.62279    0.01839   -0.23545
 11 O     0.00000   -0.03288    2.20335
 12 O    -0.00000    0.00950    0.00621
 13 Mo    0.00000   -0.15691   -0.02890
 14 Mo    0.00000   -0.00259   -0.02207
 15 O    -0.01431    0.01738    0.03752
 16 O     0.01431    0.01738    0.03752
 17 O     0.00000   -0.08987    0.61833
 18 O     0.00000   -0.01682   -0.04170
 19 Mo   -0.00000    0.02749    0.04102
 20 Mo   -0.00000    0.08819   -1.52214
 21 O    -0.10669    0.15660    0.23029
 22 O     0.10669    0.15660    0.23029
 23 O    -0.00000    0.02578   -0.07101
 24 O     0.00000   -0.00306    0.76560
 25 Mo    0.00000   -0.00107   -3.10778
 26 Mo    0.00000   -0.00201    2.35847
 27 O     2.47643   -0.00050   -0.41184
 28 O    -2.47643   -0.00050   -0.41184
 29 O    -0.00000    0.00630    2.29818
 30 O     0.00000   -0.01757   -3.01351
 31 Mo   -0.00000    0.25907   -0.09229
 32 Mo    0.00000   -0.01390    0.02306
 33 O     2.61377   -0.03251   -0.25453
 34 O    -2.61377   -0.03251   -0.25453
 35 O    -0.00000    0.03299    2.21860
 36 O     0.00000   -0.04137    0.03547
 37 Mo   -0.00000    0.17615   -0.07351
 38 Mo    0.00000    0.00691   -0.02382
 39 O    -0.00913   -0.00999    0.03351
 40 O     0.00913   -0.00999    0.03351
 41 O     0.00000   -0.03181   -0.05587
 42 O     0.00000   -0.01663   -0.00269
 43 Mo    0.00000   -0.02400    0.08949
 44 Mo    0.00000   -0.01328   -0.48980
 45 O    -0.17100   -0.20480    0.11076
 46 O     0.17100   -0.20480    0.11076
 47 O     0.00000   -0.04346   -0.00060
 48 O     0.00000   -0.00193    0.75941
 49 Mo   -0.00000    0.01622   -3.09126
 50 Mo   -0.00000    0.00416    2.34057
 51 O     2.47107    0.00021   -0.41340
 52 O    -2.47107    0.00021   -0.41340
 53 O    -0.00000    0.01826    2.31119
 54 O    -0.00000    0.00624   -3.00983
 55 Mo    0.00000   -0.02924    0.13046
 56 Mo    0.00000   -0.01455   -0.04165
 57 O     2.60243    0.02494   -0.26551
 58 O    -2.60243    0.02494   -0.26551
 59 O     0.00000   -0.07546    2.42879
 60 O     0.00000    0.00069    0.01826
 61 Mo   -0.00000    0.00070   -0.02801
 62 Mo    0.00000    0.00169   -0.02238
 63 O     0.00144    0.00133    0.00272
 64 O    -0.00144    0.00133    0.00272
 65 O    -0.00000    0.05415   -0.08345
 66 O     0.00000   -0.00704    0.03537
 67 Mo   -0.00000    0.02261    0.00787
 68 Mo   -0.00000    0.06368    0.10959
 69 O     0.00717    0.01181    0.00669
 70 O    -0.00717    0.01181    0.00669
 71 O     0.00000   -0.01616   -0.01532
 72 N     0.00000   -0.85641   -0.15147
 73 N    -0.00000    0.68051    0.80477
 74 O    -0.00000    0.16347    0.07430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.624103   27.079430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.294727   27.961577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.147771   24.625551    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:06  -2.66   +inf  -637.451254    4      1      
iter:   2  09:53:26  -3.02  -2.86  -637.820100    4      1      
iter:   3  09:55:46  -3.41  -2.28  -637.442302    3      1      
iter:   4  09:58:06  -3.76  -2.90  -637.416124    3      1      
iter:   5  10:00:28  -4.10  -3.54  -637.413028    3      1      
iter:   6  10:02:47  -4.04  -3.72  -637.410042    3      1      
iter:   7  10:05:08  -4.12  -3.72  -637.407849    3      1      
iter:   8  10:07:14  -4.42  -3.65  -637.411286    3      1      
iter:   9  10:09:32  -4.79  -3.45  -637.407292    3      1      
iter:  10  10:11:48  -5.18  -3.70  -637.407133    3      1      
iter:  11  10:14:04  -5.53  -4.04  -637.407511    3      1      
iter:  12  10:16:18  -5.59  -4.08  -637.407345    3      1      
iter:  13  10:18:33  -5.78  -4.16  -637.407351    3      1      
iter:  14  10:20:47  -5.77  -4.21  -637.406783    3      1      
iter:  15  10:23:02  -5.80  -4.11  -637.408110    2      1      
iter:  16  10:25:17  -5.92  -3.87  -637.406975    3      1      
iter:  17  10:27:32  -6.20  -4.40  -637.406971    2      1      
iter:  18  10:29:47  -6.66  -4.64  -637.407036    2      1      
iter:  19  10:32:03  -6.90  -4.88  -637.407051    2      1      
iter:  20  10:34:18  -7.08  -4.90  -637.407101    2      1      
iter:  21  10:36:33  -7.19  -4.81  -637.406832    2      1      
iter:  22  10:38:49  -7.25  -4.45  -637.407067    2      1      
iter:  23  10:41:03  -7.58  -5.05  -637.407044    2      1      

Converged after 23 iterations.

Dipole moment: (-59.239586, -42.728835, -0.352859) |e|*Ang

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

Kinetic:       +215.949190
Potential:     -427.361766
External:        +0.000000
XC:            -438.210474
Entropy (-ST):   -1.244638
Local:          +12.838325
--------------------------
Free energy:   -638.029363
Extrapolated:  -637.407044

Fermi level: -5.19715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06810    0.04795
  0   319     -5.01437    0.03078
  0   320     -5.00750    0.02900
  0   321     -4.98629    0.02406

  1   318     -5.31404    0.33909
  1   319     -5.29356    0.32175
  1   320     -5.27415    0.30379
  1   321     -5.21397    0.24086



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.77391
  1 Mo    0.00000   -0.02381   -3.07313
  2 Mo    0.00000   -0.00339    2.34758
  3 O     2.47247    0.00108   -0.41106
  4 O    -2.47247    0.00108   -0.41106
  5 O     0.00000   -0.01757    2.31677
  6 O    -0.00000    0.00135   -3.03494
  7 Mo    0.00000   -0.18141   -0.17280
  8 Mo   -0.00000    0.05447   -0.15939
  9 O     2.62275    0.01842   -0.23552
 10 O    -2.62275    0.01842   -0.23552
 11 O     0.00000   -0.03283    2.20324
 12 O    -0.00000    0.00928    0.00589
 13 Mo    0.00000   -0.15712   -0.02917
 14 Mo    0.00000   -0.00274   -0.02261
 15 O    -0.01413    0.01745    0.03733
 16 O     0.01413    0.01745    0.03733
 17 O     0.00000   -0.08810    0.61764
 18 O     0.00000   -0.01698   -0.04179
 19 Mo   -0.00000    0.02693    0.03913
 20 Mo   -0.00000    0.08505   -1.52300
 21 O    -0.10637    0.15646    0.23112
 22 O     0.10637    0.15646    0.23112
 23 O    -0.00000    0.02574   -0.06675
 24 O     0.00000   -0.00305    0.76502
 25 Mo    0.00000   -0.00105   -3.10821
 26 Mo    0.00000   -0.00203    2.35753
 27 O     2.47636   -0.00049   -0.41222
 28 O    -2.47636   -0.00049   -0.41222
 29 O    -0.00000    0.00629    2.29800
 30 O     0.00000   -0.01757   -3.01336
 31 Mo   -0.00000    0.25909   -0.09223
 32 Mo    0.00000   -0.01382    0.02334
 33 O     2.61371   -0.03252   -0.25461
 34 O    -2.61371   -0.03252   -0.25461
 35 O    -0.00000    0.03302    2.21852
 36 O     0.00000   -0.04133    0.03508
 37 Mo   -0.00000    0.17739   -0.07330
 38 Mo    0.00000    0.00707   -0.02388
 39 O    -0.00935   -0.01005    0.03321
 40 O     0.00935   -0.01005    0.03321
 41 O     0.00000   -0.02956   -0.06803
 42 O     0.00000   -0.01638   -0.00245
 43 Mo    0.00000   -0.02452    0.08796
 44 Mo    0.00000   -0.01193   -0.88888
 45 O    -0.16811   -0.20992    0.11323
 46 O     0.16811   -0.20992    0.11323
 47 O     0.00000   -0.04654    0.00458
 48 O     0.00000   -0.00193    0.75888
 49 Mo   -0.00000    0.01615   -3.09172
 50 Mo   -0.00000    0.00415    2.33963
 51 O     2.47099    0.00020   -0.41379
 52 O    -2.47099    0.00020   -0.41379
 53 O    -0.00000    0.01826    2.31103
 54 O    -0.00000    0.00622   -3.00971
 55 Mo    0.00000   -0.02925    0.13050
 56 Mo    0.00000   -0.01451   -0.04131
 57 O     2.60240    0.02494   -0.26560
 58 O    -2.60240    0.02494   -0.26560
 59 O     0.00000   -0.07550    2.42871
 60 O     0.00000    0.00134    0.01777
 61 Mo    0.00000   -0.00211   -0.02671
 62 Mo    0.00000    0.00157   -0.02260
 63 O     0.00134    0.00142    0.00230
 64 O    -0.00134    0.00142    0.00230
 65 O    -0.00000    0.05455   -0.08470
 66 O     0.00000   -0.00697    0.03565
 67 Mo   -0.00000    0.02738    0.00373
 68 Mo   -0.00000    0.05939    0.10716
 69 O     0.01698    0.02119    0.00075
 70 O    -0.01698    0.02119    0.00075
 71 O     0.00000   -0.01639   -0.01222
 72 N     0.00000   -0.03959    0.94961
 73 N     0.00000   -0.12657   -0.23683
 74 O    -0.00000    0.12129    0.51641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.622763   27.076161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.288715   27.966211    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.155167   24.624383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:49:55  -3.38   +inf  -637.415388    4      1      
iter:   2  10:52:10  -3.62  -3.13  -637.531060    3      1      
iter:   3  10:54:26  -3.99  -2.52  -637.412877    3      1      
iter:   4  10:56:43  -4.36  -3.19  -637.404088    3      1      
iter:   5  10:59:00  -4.81  -3.93  -637.403311    3      1      
iter:   6  11:01:18  -4.90  -4.04  -637.403195    3      1      
iter:   7  11:03:36  -5.01  -4.18  -637.402679    3      1      
iter:   8  11:05:52  -5.17  -4.06  -637.403367    3      1      
iter:   9  11:08:09  -5.62  -4.01  -637.402620    3      1      
iter:  10  11:10:27  -5.86  -4.17  -637.402687    2      1      
iter:  11  11:12:43  -6.50  -4.45  -637.402820    2      1      
iter:  12  11:14:48  -6.44  -4.48  -637.402707    2      1      
iter:  13  11:17:05  -6.51  -4.72  -637.402804    3      1      
iter:  14  11:19:22  -6.73  -4.64  -637.402714    3      1      
iter:  15  11:21:39  -6.98  -4.90  -637.402821    2      1      
iter:  16  11:23:51  -7.26  -4.79  -637.402725    2      1      
iter:  17  11:26:05  -7.48  -5.01  -637.402719    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239557, -42.729326, -0.352806) |e|*Ang

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

Kinetic:       +215.565306
Potential:     -427.060667
External:        +0.000000
XC:            -438.121389
Entropy (-ST):   -1.244682
Local:          +12.836372
--------------------------
Free energy:   -638.025060
Extrapolated:  -637.402719

Fermi level: -5.19664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06761    0.04796
  0   319     -5.01384    0.03077
  0   320     -5.00709    0.02903
  0   321     -4.98592    0.02409

  1   318     -5.31347    0.33904
  1   319     -5.29301    0.32172
  1   320     -5.27357    0.30372
  1   321     -5.21351    0.24092



Forces in eV/Ang:
  0 O    -0.00000    0.00700    0.77436
  1 Mo    0.00000   -0.02375   -3.07136
  2 Mo    0.00000   -0.00339    2.35066
  3 O     2.47259    0.00109   -0.40972
  4 O    -2.47259    0.00109   -0.40972
  5 O     0.00000   -0.01756    2.31677
  6 O    -0.00000    0.00136   -3.03498
  7 Mo    0.00000   -0.18136   -0.17292
  8 Mo   -0.00000    0.05442   -0.15946
  9 O     2.62267    0.01844   -0.23550
 10 O    -2.62267    0.01844   -0.23550
 11 O     0.00000   -0.03279    2.20324
 12 O    -0.00000    0.00948    0.00591
 13 Mo    0.00000   -0.15752   -0.02862
 14 Mo    0.00000   -0.00282   -0.02225
 15 O    -0.01412    0.01739    0.03771
 16 O     0.01412    0.01739    0.03771
 17 O     0.00000   -0.08698    0.61942
 18 O     0.00000   -0.01701   -0.04131
 19 Mo   -0.00000    0.02693    0.03616
 20 Mo   -0.00000    0.08305   -1.52634
 21 O    -0.10636    0.15647    0.22812
 22 O     0.10636    0.15647    0.22812
 23 O    -0.00000    0.02539   -0.06593
 24 O     0.00000   -0.00305    0.76549
 25 Mo    0.00000   -0.00107   -3.10640
 26 Mo    0.00000   -0.00203    2.36063
 27 O     2.47649   -0.00050   -0.41088
 28 O    -2.47649   -0.00050   -0.41088
 29 O    -0.00000    0.00629    2.29799
 30 O     0.00000   -0.01757   -3.01336
 31 Mo   -0.00000    0.25905   -0.09227
 32 Mo    0.00000   -0.01375    0.02331
 33 O     2.61362   -0.03252   -0.25459
 34 O    -2.61362   -0.03252   -0.25459
 35 O    -0.00000    0.03299    2.21851
 36 O     0.00000   -0.04130    0.03504
 37 Mo   -0.00000    0.17672   -0.07342
 38 Mo    0.00000    0.00703   -0.02347
 39 O    -0.00950   -0.01004    0.03349
 40 O     0.00950   -0.01004    0.03349
 41 O     0.00000   -0.02743   -0.06853
 42 O     0.00000   -0.01652   -0.00236
 43 Mo    0.00000   -0.02460    0.08505
 44 Mo    0.00000   -0.00740   -0.94739
 45 O    -0.17001   -0.20890    0.11394
 46 O     0.17001   -0.20890    0.11394
 47 O     0.00000   -0.04783    0.00471
 48 O     0.00000   -0.00192    0.75937
 49 Mo   -0.00000    0.01613   -3.08995
 50 Mo   -0.00000    0.00414    2.34271
 51 O     2.47111    0.00021   -0.41245
 52 O    -2.47111    0.00021   -0.41245
 53 O    -0.00000    0.01825    2.31099
 54 O    -0.00000    0.00620   -3.00974
 55 Mo    0.00000   -0.02926    0.13033
 56 Mo    0.00000   -0.01453   -0.04128
 57 O     2.60234    0.02494   -0.26558
 58 O    -2.60234    0.02494   -0.26558
 59 O     0.00000   -0.07551    2.42880
 60 O     0.00000    0.00153    0.01774
 61 Mo    0.00000   -0.00294   -0.02553
 62 Mo    0.00000    0.00173   -0.02219
 63 O     0.00132    0.00152    0.00241
 64 O    -0.00132    0.00152    0.00241
 65 O    -0.00000    0.05587   -0.08396
 66 O     0.00000   -0.00658    0.03582
 67 Mo   -0.00000    0.02907    0.00171
 68 Mo   -0.00000    0.05415    0.10159
 69 O     0.02178    0.02488   -0.00704
 70 O    -0.02178    0.02488   -0.00704
 71 O     0.00000   -0.01648   -0.01269
 72 N    -0.00000    0.25409    1.34444
 73 N     0.00000   -0.36746   -0.62948
 74 O    -0.00000    0.06799    0.58151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.616887   27.078610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.285346   27.967916    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.164302   24.627280    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:48:43  -3.46   +inf  -637.420527    3      1      
iter:   2  11:51:02  -3.64  -3.12  -637.593049    3      1      
iter:   3  11:53:21  -4.01  -2.45  -637.409784    3      1      
iter:   4  11:55:41  -4.42  -3.45  -637.407024    3      1      
iter:   5  11:58:00  -4.88  -4.02  -637.406135    3      1      
iter:   6  12:00:19  -4.95  -3.93  -637.406491    3      1      
iter:   7  12:02:39  -5.47  -4.28  -637.406369    2      1      
iter:   8  12:05:00  -5.63  -4.20  -637.406540    2      1      
iter:   9  12:07:20  -5.76  -4.56  -637.406512    3      1      
iter:  10  12:09:39  -5.98  -4.64  -637.406590    2      1      
iter:  11  12:12:01  -6.40  -4.47  -637.406345    2      1      
iter:  12  12:14:21  -6.62  -4.42  -637.406670    2      1      
iter:  13  12:16:30  -6.89  -4.55  -637.406471    2      1      
iter:  14  12:18:49  -7.31  -4.92  -637.406472    2      1      
iter:  15  12:21:12  -7.47  -4.98  -637.406517    2      1      

Converged after 15 iterations.

Dipole moment: (-59.239620, -42.730350, -0.355686) |e|*Ang

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

Kinetic:       +214.944203
Potential:     -426.552138
External:        +0.000000
XC:            -438.019507
Entropy (-ST):   -1.244659
Local:          +12.843255
--------------------------
Free energy:   -638.028846
Extrapolated:  -637.406517

Fermi level: -5.19961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07043    0.04790
  0   319     -5.01672    0.03075
  0   320     -5.01030    0.02909
  0   321     -4.98932    0.02418

  1   318     -5.31646    0.33905
  1   319     -5.29592    0.32166
  1   320     -5.27663    0.30380
  1   321     -5.21635    0.24078



Forces in eV/Ang:
  0 O    -0.00000    0.00699    0.77411
  1 Mo    0.00000   -0.02368   -3.07242
  2 Mo    0.00000   -0.00339    2.34898
  3 O     2.47228    0.00110   -0.41032
  4 O    -2.47228    0.00110   -0.41032
  5 O     0.00000   -0.01756    2.31686
  6 O    -0.00000    0.00135   -3.03527
  7 Mo    0.00000   -0.18139   -0.17329
  8 Mo   -0.00000    0.05442   -0.15987
  9 O     2.62270    0.01845   -0.23558
 10 O    -2.62270    0.01845   -0.23558
 11 O     0.00000   -0.03276    2.20299
 12 O    -0.00000    0.00993    0.00597
 13 Mo    0.00000   -0.15780   -0.02899
 14 Mo    0.00000   -0.00278   -0.02232
 15 O    -0.01412    0.01739    0.03750
 16 O     0.01412    0.01739    0.03750
 17 O     0.00000   -0.08520    0.61936
 18 O     0.00000   -0.01677   -0.04166
 19 Mo   -0.00000    0.02637    0.03907
 20 Mo   -0.00000    0.08103   -1.51832
 21 O    -0.10686    0.15632    0.22897
 22 O     0.10686    0.15632    0.22897
 23 O    -0.00000    0.02501   -0.06570
 24 O     0.00000   -0.00304    0.76527
 25 Mo    0.00000   -0.00114   -3.10744
 26 Mo    0.00000   -0.00203    2.35894
 27 O     2.47620   -0.00051   -0.41149
 28 O    -2.47620   -0.00051   -0.41149
 29 O    -0.00000    0.00630    2.29807
 30 O     0.00000   -0.01754   -3.01368
 31 Mo   -0.00000    0.25910   -0.09258
 32 Mo    0.00000   -0.01368    0.02297
 33 O     2.61361   -0.03251   -0.25464
 34 O    -2.61361   -0.03251   -0.25464
 35 O    -0.00000    0.03298    2.21832
 36 O     0.00000   -0.04134    0.03507
 37 Mo   -0.00000    0.17431   -0.07503
 38 Mo    0.00000    0.00708   -0.02390
 39 O    -0.00933   -0.00997    0.03357
 40 O     0.00933   -0.00997    0.03357
 41 O     0.00000   -0.02473   -0.06115
 42 O     0.00000   -0.01648   -0.00256
 43 Mo    0.00000   -0.02347    0.08753
 44 Mo    0.00000   -0.00350   -0.78398
 45 O    -0.17543   -0.20440    0.12027
 46 O     0.17543   -0.20440    0.12027
 47 O     0.00000   -0.04762    0.00453
 48 O     0.00000   -0.00193    0.75917
 49 Mo   -0.00000    0.01613   -3.09103
 50 Mo   -0.00000    0.00415    2.34103
 51 O     2.47082    0.00021   -0.41305
 52 O    -2.47082    0.00021   -0.41305
 53 O    -0.00000    0.01823    2.31108
 54 O    -0.00000    0.00617   -3.01003
 55 Mo    0.00000   -0.02926    0.13001
 56 Mo    0.00000   -0.01463   -0.04157
 57 O     2.60236    0.02497   -0.26566
 58 O    -2.60236    0.02497   -0.26566
 59 O     0.00000   -0.07551    2.42857
 60 O     0.00000    0.00160    0.01757
 61 Mo    0.00000   -0.00248   -0.02532
 62 Mo    0.00000    0.00165   -0.02265
 63 O     0.00156    0.00148    0.00245
 64 O    -0.00156    0.00148    0.00245
 65 O    -0.00000    0.05694   -0.08451
 66 O     0.00000   -0.00636    0.03565
 67 Mo   -0.00000    0.02908    0.00699
 68 Mo   -0.00000    0.04821    0.10522
 69 O     0.02455    0.02579   -0.01380
 70 O    -0.02455    0.02579   -0.01380
 71 O     0.00000   -0.01750   -0.01373
 72 N    -0.00000    0.33705    1.40845
 73 N     0.00000   -0.43786   -0.70167
 74 O    -0.00000    0.05297    0.39972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.606077   27.088939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.284633   27.966591    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.175427   24.632267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:32  -3.03   +inf  -637.420567    4      1      
iter:   2  12:51:49  -3.68  -3.42  -637.453268    3      1      
iter:   3  12:54:10  -4.06  -2.89  -637.419112    3      1      
iter:   4  12:56:27  -4.38  -3.55  -637.420207    3      1      
iter:   5  12:58:47  -4.45  -3.69  -637.419239    3      1      
iter:   6  13:01:08  -4.75  -4.00  -637.419237    3      1      
iter:   7  13:03:27  -4.91  -4.06  -637.418874    3      1      
iter:   8  13:05:47  -5.04  -4.25  -637.419746    3      1      
iter:   9  13:08:07  -5.49  -3.88  -637.418504    2      1      
iter:  10  13:10:28  -6.05  -4.12  -637.418706    3      1      
iter:  11  13:12:47  -6.38  -4.45  -637.418738    2      1      
iter:  12  13:15:06  -6.58  -4.49  -637.418682    2      1      
iter:  13  13:17:10  -6.54  -4.61  -637.418671    2      1      
iter:  14  13:19:25  -6.86  -4.70  -637.418646    2      1      
iter:  15  13:21:41  -6.98  -4.79  -637.419008    2      1      
iter:  16  13:23:56  -7.28  -4.38  -637.418672    2      1      
iter:  17  13:26:09  -7.74  -5.04  -637.418726    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239697, -42.731711, -0.364089) |e|*Ang

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

Kinetic:       +214.693528
Potential:     -426.344083
External:        +0.000000
XC:            -438.001030
Entropy (-ST):   -1.244747
Local:          +12.855232
--------------------------
Free energy:   -638.041100
Extrapolated:  -637.418726

Fermi level: -5.20779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07860    0.04790
  0   319     -5.02483    0.03073
  0   320     -5.01861    0.02912
  0   321     -4.99810    0.02431

  1   318     -5.32458    0.33901
  1   319     -5.30403    0.32160
  1   320     -5.28479    0.30378
  1   321     -5.22450    0.24075



Forces in eV/Ang:
  0 O    -0.00000    0.00698    0.77353
  1 Mo    0.00000   -0.02359   -3.07365
  2 Mo    0.00000   -0.00338    2.34721
  3 O     2.47229    0.00110   -0.41105
  4 O    -2.47229    0.00110   -0.41105
  5 O     0.00000   -0.01754    2.31707
  6 O    -0.00000    0.00136   -3.03466
  7 Mo    0.00000   -0.18136   -0.17315
  8 Mo   -0.00000    0.05443   -0.16026
  9 O     2.62261    0.01849   -0.23544
 10 O    -2.62261    0.01849   -0.23544
 11 O     0.00000   -0.03272    2.20303
 12 O    -0.00000    0.01056    0.00638
 13 Mo    0.00000   -0.15829   -0.02948
 14 Mo    0.00000   -0.00273   -0.02242
 15 O    -0.01432    0.01729    0.03712
 16 O     0.01432    0.01729    0.03712
 17 O     0.00000   -0.08324    0.61933
 18 O     0.00000   -0.01647   -0.04262
 19 Mo   -0.00000    0.02599    0.04339
 20 Mo   -0.00000    0.07682   -1.51243
 21 O    -0.10813    0.15615    0.23079
 22 O     0.10813    0.15615    0.23079
 23 O    -0.00000    0.02402   -0.06642
 24 O     0.00000   -0.00302    0.76476
 25 Mo    0.00000   -0.00121   -3.10863
 26 Mo    0.00000   -0.00205    2.35716
 27 O     2.47620   -0.00051   -0.41223
 28 O    -2.47620   -0.00051   -0.41223
 29 O    -0.00000    0.00631    2.29830
 30 O     0.00000   -0.01759   -3.01308
 31 Mo   -0.00000    0.25913   -0.09245
 32 Mo    0.00000   -0.01362    0.02273
 33 O     2.61347   -0.03248   -0.25450
 34 O    -2.61347   -0.03248   -0.25450
 35 O    -0.00000    0.03292    2.21833
 36 O     0.00000   -0.04136    0.03536
 37 Mo   -0.00000    0.17096   -0.07704
 38 Mo    0.00000    0.00699   -0.02431
 39 O    -0.00944   -0.00986    0.03357
 40 O     0.00944   -0.00986    0.03357
 41 O     0.00000   -0.02224   -0.05072
 42 O     0.00000   -0.01681   -0.00327
 43 Mo    0.00000   -0.02199    0.08930
 44 Mo   -0.00000    0.02526   -0.51600
 45 O    -0.18261   -0.19729    0.12682
 46 O     0.18261   -0.19729    0.12682
 47 O     0.00000   -0.04660    0.00222
 48 O     0.00000   -0.00194    0.75867
 49 Mo   -0.00000    0.01613   -3.09230
 50 Mo   -0.00000    0.00415    2.33928
 51 O     2.47083    0.00020   -0.41378
 52 O    -2.47083    0.00020   -0.41378
 53 O    -0.00000    0.01821    2.31120
 54 O    -0.00000    0.00620   -3.00943
 55 Mo    0.00000   -0.02931    0.13010
 56 Mo    0.00000   -0.01476   -0.04186
 57 O     2.60226    0.02495   -0.26551
 58 O    -2.60226    0.02495   -0.26551
 59 O     0.00000   -0.07550    2.42882
 60 O     0.00000    0.00158    0.01783
 61 Mo    0.00000   -0.00131   -0.02539
 62 Mo    0.00000    0.00181   -0.02290
 63 O     0.00146    0.00152    0.00225
 64 O    -0.00146    0.00152    0.00225
 65 O    -0.00000    0.05846   -0.08611
 66 O     0.00000   -0.00564    0.03463
 67 Mo   -0.00000    0.02780    0.01449
 68 Mo   -0.00000    0.04034    0.11030
 69 O     0.02563    0.02655   -0.01880
 70 O    -0.02563    0.02655   -0.01880
 71 O     0.00000   -0.01880   -0.01538
 72 N    -0.00000    0.11768    0.98061
 73 N     0.00000   -0.20956   -0.36343
 74 O    -0.00000    0.03804    0.14015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.593341   27.101955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.284599   27.965084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.187464   24.636252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:31  -2.90   +inf  -637.441559    4      1      
iter:   2  13:56:50  -3.35  -3.05  -637.679521    3      1      
iter:   3  13:59:06  -3.71  -2.43  -637.431634    3      1      
iter:   4  14:01:23  -4.13  -3.38  -637.432555    3      1      
iter:   5  14:03:39  -4.39  -3.72  -637.431456    3      1      
iter:   6  14:05:56  -4.51  -3.87  -637.431764    3      1      
iter:   7  14:08:11  -4.79  -3.92  -637.431131    3      1      
iter:   8  14:10:28  -5.08  -4.13  -637.431914    3      1      
iter:   9  14:12:44  -5.33  -3.88  -637.430597    2      1      
iter:  10  14:15:01  -5.87  -3.98  -637.430921    3      1      
iter:  11  14:17:07  -6.14  -4.41  -637.430912    2      1      
iter:  12  14:19:21  -6.45  -4.34  -637.430824    2      1      
iter:  13  14:21:36  -6.56  -4.47  -637.430895    2      1      
iter:  14  14:23:51  -6.60  -4.65  -637.430848    2      1      
iter:  15  14:26:04  -6.78  -4.65  -637.431219    2      1      
iter:  16  14:28:20  -7.14  -4.33  -637.430862    2      1      
iter:  17  14:30:36  -7.48  -4.82  -637.430928    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239741, -42.733133, -0.370425) |e|*Ang

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

Kinetic:       +214.667486
Potential:     -426.326210
External:        +0.000000
XC:            -438.014973
Entropy (-ST):   -1.244823
Local:          +12.865180
--------------------------
Free energy:   -638.053339
Extrapolated:  -637.430928

Fermi level: -5.21374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08456    0.04790
  0   319     -5.03071    0.03071
  0   320     -5.02475    0.02917
  0   321     -5.00460    0.02443

  1   318     -5.33048    0.33896
  1   319     -5.30995    0.32157
  1   320     -5.29067    0.30372
  1   321     -5.23046    0.24076



Forces in eV/Ang:
  0 O    -0.00000    0.00697    0.77374
  1 Mo    0.00000   -0.02349   -3.07372
  2 Mo    0.00000   -0.00339    2.34763
  3 O     2.47229    0.00111   -0.41106
  4 O    -2.47229    0.00111   -0.41106
  5 O     0.00000   -0.01753    2.31707
  6 O    -0.00000    0.00133   -3.03457
  7 Mo    0.00000   -0.18136   -0.17334
  8 Mo   -0.00000    0.05443   -0.16059
  9 O     2.62258    0.01851   -0.23545
 10 O    -2.62258    0.01851   -0.23545
 11 O     0.00000   -0.03269    2.20280
 12 O    -0.00000    0.01124    0.00662
 13 Mo    0.00000   -0.15872   -0.02988
 14 Mo    0.00000   -0.00269   -0.02266
 15 O    -0.01433    0.01718    0.03669
 16 O     0.01433    0.01718    0.03669
 17 O     0.00000   -0.08128    0.61991
 18 O     0.00000   -0.01631   -0.04281
 19 Mo   -0.00000    0.02541    0.04557
 20 Mo   -0.00000    0.07328   -1.50701
 21 O    -0.10879    0.15601    0.23009
 22 O     0.10879    0.15601    0.23009
 23 O    -0.00000    0.02315   -0.06807
 24 O     0.00000   -0.00301    0.76504
 25 Mo    0.00000   -0.00130   -3.10866
 26 Mo    0.00000   -0.00204    2.35758
 27 O     2.47622   -0.00051   -0.41224
 28 O    -2.47622   -0.00051   -0.41224
 29 O    -0.00000    0.00631    2.29828
 30 O     0.00000   -0.01760   -3.01301
 31 Mo   -0.00000    0.25917   -0.09254
 32 Mo    0.00000   -0.01355    0.02255
 33 O     2.61339   -0.03248   -0.25449
 34 O    -2.61339   -0.03248   -0.25449
 35 O    -0.00000    0.03288    2.21820
 36 O     0.00000   -0.04137    0.03557
 37 Mo   -0.00000    0.16786   -0.07914
 38 Mo    0.00000    0.00693   -0.02483
 39 O    -0.00937   -0.00970    0.03334
 40 O     0.00937   -0.00970    0.03334
 41 O     0.00000   -0.01923   -0.04174
 42 O     0.00000   -0.01708   -0.00365
 43 Mo    0.00000   -0.02078    0.09049
 44 Mo   -0.00000    0.04676   -0.30369
 45 O    -0.18948   -0.19145    0.13384
 46 O     0.18948   -0.19145    0.13384
 47 O     0.00000   -0.04607   -0.00006
 48 O     0.00000   -0.00195    0.75894
 49 Mo   -0.00000    0.01614   -3.09240
 50 Mo   -0.00000    0.00415    2.33970
 51 O     2.47084    0.00020   -0.41378
 52 O    -2.47084    0.00020   -0.41378
 53 O    -0.00000    0.01820    2.31113
 54 O    -0.00000    0.00623   -3.00933
 55 Mo    0.00000   -0.02933    0.12994
 56 Mo    0.00000   -0.01488   -0.04211
 57 O     2.60225    0.02499   -0.26549
 58 O    -2.60225    0.02499   -0.26549
 59 O     0.00000   -0.07549    2.42877
 60 O     0.00000    0.00150    0.01791
 61 Mo    0.00000   -0.00059   -0.02524
 62 Mo    0.00000    0.00190   -0.02322
 63 O     0.00161    0.00151    0.00192
 64 O    -0.00161    0.00151    0.00192
 65 O    -0.00000    0.06022   -0.08672
 66 O     0.00000   -0.00509    0.03444
 67 Mo   -0.00000    0.02776    0.02027
 68 Mo   -0.00000    0.03230    0.11201
 69 O     0.02889    0.02797   -0.02701
 70 O    -0.02889    0.02797   -0.02701
 71 O     0.00000   -0.02019   -0.01848
 72 N     0.00000   -0.23777    0.64668
 73 N    -0.00000    0.07413    0.00535
 74 O    -0.00000    0.04751   -0.01075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.578642   27.116907    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.283292   27.963649    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.201474   24.638892    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:53:16  -2.80   +inf  -637.467235    4      1      
iter:   2  14:55:33  -3.14  -2.90  -637.947454    3      1      
iter:   3  14:57:52  -3.50  -2.27  -637.443569    3      1      
iter:   4  15:00:11  -3.97  -3.21  -637.443942    3      1      
iter:   5  15:02:26  -4.37  -3.68  -637.442588    3      1      
iter:   6  15:04:43  -4.39  -3.81  -637.442621    3      1      
iter:   7  15:07:02  -4.52  -3.78  -637.441967    3      1      
iter:   8  15:09:21  -4.96  -3.95  -637.442235    3      1      
iter:   9  15:11:35  -5.22  -3.93  -637.441220    2      1      
iter:  10  15:13:52  -5.85  -4.01  -637.441668    3      1      
iter:  11  15:16:10  -5.93  -4.23  -637.441594    2      1      
iter:  12  15:18:28  -6.27  -4.28  -637.441329    3      1      
iter:  13  15:20:35  -6.44  -4.37  -637.441429    3      1      
iter:  14  15:22:48  -6.59  -4.58  -637.441515    3      1      
iter:  15  15:25:03  -6.78  -4.73  -637.441557    2      1      
iter:  16  15:27:17  -6.93  -4.79  -637.441298    2      1      
iter:  17  15:29:31  -7.27  -4.47  -637.441564    2      1      
iter:  18  15:31:47  -7.73  -4.90  -637.441482    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239763, -42.735096, -0.370703) |e|*Ang

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

Kinetic:       +214.856690
Potential:     -426.476537
External:        +0.000000
XC:            -438.070245
Entropy (-ST):   -1.244935
Local:          +12.871078
--------------------------
Free energy:   -638.063950
Extrapolated:  -637.441482

Fermi level: -5.21400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08499    0.04796
  0   319     -5.03094    0.03070
  0   320     -5.02504    0.02918
  0   321     -5.00532    0.02453

  1   318     -5.33070    0.33893
  1   319     -5.31037    0.32172
  1   320     -5.29071    0.30350
  1   321     -5.23082    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00694    0.77349
  1 Mo    0.00000   -0.02342   -3.07423
  2 Mo    0.00000   -0.00340    2.34719
  3 O     2.47241    0.00107   -0.41103
  4 O    -2.47241    0.00107   -0.41103
  5 O     0.00000   -0.01756    2.31740
  6 O    -0.00000    0.00132   -3.03483
  7 Mo    0.00000   -0.18129   -0.17316
  8 Mo   -0.00000    0.05441   -0.16051
  9 O     2.62287    0.01851   -0.23540
 10 O    -2.62287    0.01851   -0.23540
 11 O     0.00000   -0.03269    2.20282
 12 O    -0.00000    0.01176    0.00676
 13 Mo    0.00000   -0.15921   -0.02977
 14 Mo    0.00000   -0.00268   -0.02254
 15 O    -0.01454    0.01709    0.03666
 16 O     0.01454    0.01709    0.03666
 17 O     0.00000   -0.07875    0.62068
 18 O     0.00000   -0.01590   -0.04353
 19 Mo   -0.00000    0.02527    0.04957
 20 Mo   -0.00000    0.06939   -1.49908
 21 O    -0.11001    0.15564    0.23014
 22 O     0.11001    0.15564    0.23014
 23 O    -0.00000    0.02261   -0.06814
 24 O     0.00000   -0.00297    0.76486
 25 Mo    0.00000   -0.00138   -3.10913
 26 Mo    0.00000   -0.00202    2.35712
 27 O     2.47636   -0.00049   -0.41222
 28 O    -2.47636   -0.00049   -0.41222
 29 O    -0.00000    0.00636    2.29861
 30 O     0.00000   -0.01760   -3.01332
 31 Mo   -0.00000    0.25912   -0.09227
 32 Mo    0.00000   -0.01345    0.02273
 33 O     2.61363   -0.03244   -0.25446
 34 O    -2.61363   -0.03244   -0.25446
 35 O    -0.00000    0.03283    2.21822
 36 O     0.00000   -0.04137    0.03552
 37 Mo   -0.00000    0.16487   -0.08049
 38 Mo    0.00000    0.00704   -0.02444
 39 O    -0.00954   -0.00964    0.03355
 40 O     0.00954   -0.00964    0.03355
 41 O     0.00000   -0.01604   -0.03428
 42 O     0.00000   -0.01700   -0.00479
 43 Mo    0.00000   -0.01943    0.09297
 44 Mo   -0.00000    0.07621   -0.14618
 45 O    -0.19660   -0.18520    0.14100
 46 O     0.19660   -0.18520    0.14100
 47 O     0.00000   -0.04609   -0.00058
 48 O     0.00000   -0.00198    0.75879
 49 Mo   -0.00000    0.01616   -3.09295
 50 Mo   -0.00000    0.00413    2.33919
 51 O     2.47094    0.00022   -0.41376
 52 O    -2.47094    0.00022   -0.41376
 53 O    -0.00000    0.01817    2.31140
 54 O    -0.00000    0.00621   -3.00963
 55 Mo    0.00000   -0.02933    0.13006
 56 Mo    0.00000   -0.01500   -0.04196
 57 O     2.60253    0.02502   -0.26549
 58 O    -2.60253    0.02502   -0.26549
 59 O     0.00000   -0.07546    2.42900
 60 O     0.00000    0.00163    0.01786
 61 Mo    0.00000   -0.00044   -0.02395
 62 Mo    0.00000    0.00190   -0.02323
 63 O     0.00136    0.00163    0.00176
 64 O    -0.00136    0.00163    0.00176
 65 O    -0.00000    0.06197   -0.08717
 66 O     0.00000   -0.00464    0.03351
 67 Mo   -0.00000    0.02801    0.02740
 68 Mo   -0.00000    0.02325    0.11380
 69 O     0.03390    0.03156   -0.03642
 70 O    -0.03390    0.03156   -0.03642
 71 O     0.00000   -0.02166   -0.01986
 72 N     0.00000   -0.65738    0.03092
 73 N    -0.00000    0.44223    0.45390
 74 O     0.00000   -0.01734   -0.13878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.562896   27.131810    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.280724   27.962653    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.214544   24.639643    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:50:03  -2.82   +inf  -637.458580    4      1      
iter:   2  15:52:20  -3.41  -3.16  -637.544193    4      1      
iter:   3  15:54:37  -3.78  -2.64  -637.451427    3      1      
iter:   4  15:56:45  -4.19  -3.11  -637.449683    3      1      
iter:   5  15:59:01  -4.46  -3.79  -637.449554    3      1      
iter:   6  16:01:21  -4.40  -3.82  -637.448338    3      1      
iter:   7  16:03:39  -4.59  -3.96  -637.448855    3      1      
iter:   8  16:05:57  -5.03  -3.92  -637.448022    3      1      
iter:   9  16:08:16  -5.50  -4.28  -637.448158    2      1      
iter:  10  16:10:33  -6.07  -4.32  -637.448329    3      1      
iter:  11  16:12:52  -6.03  -4.09  -637.447804    2      1      
iter:  12  16:15:10  -6.28  -4.16  -637.448023    3      1      
iter:  13  16:17:27  -6.40  -4.50  -637.447888    2      1      
iter:  14  16:19:44  -6.81  -4.50  -637.448049    2      1      
iter:  15  16:22:02  -6.95  -4.80  -637.448053    2      1      
iter:  16  16:24:09  -7.02  -4.80  -637.447925    2      1      
iter:  17  16:26:25  -7.11  -4.57  -637.448150    2      1      
iter:  18  16:28:42  -7.44  -4.63  -637.448013    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239796, -42.736432, -0.372159) |e|*Ang

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

Kinetic:       +215.222238
Potential:     -426.776401
External:        +0.000000
XC:            -438.147158
Entropy (-ST):   -1.244960
Local:          +12.875788
--------------------------
Free energy:   -638.070493
Extrapolated:  -637.448013

Fermi level: -5.21539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08633    0.04794
  0   319     -5.03225    0.03068
  0   320     -5.02667    0.02924
  0   321     -5.00712    0.02462

  1   318     -5.33207    0.33892
  1   319     -5.31171    0.32167
  1   320     -5.29209    0.30349
  1   321     -5.23215    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00694    0.77372
  1 Mo    0.00000   -0.02331   -3.07376
  2 Mo    0.00000   -0.00339    2.34849
  3 O     2.47237    0.00111   -0.41038
  4 O    -2.47237    0.00111   -0.41038
  5 O     0.00000   -0.01755    2.31760
  6 O    -0.00000    0.00133   -3.03514
  7 Mo    0.00000   -0.18125   -0.17296
  8 Mo   -0.00000    0.05440   -0.16059
  9 O     2.62297    0.01855   -0.23518
 10 O    -2.62297    0.01855   -0.23518
 11 O     0.00000   -0.03266    2.20298
 12 O    -0.00000    0.01235    0.00726
 13 Mo    0.00000   -0.15980   -0.02959
 14 Mo    0.00000   -0.00280   -0.02235
 15 O    -0.01457    0.01698    0.03693
 16 O     0.01457    0.01698    0.03693
 17 O     0.00000   -0.07673    0.62190
 18 O     0.00000   -0.01581   -0.04324
 19 Mo   -0.00000    0.02550    0.04939
 20 Mo   -0.00000    0.06594   -1.49675
 21 O    -0.11071    0.15559    0.22820
 22 O     0.11071    0.15559    0.22820
 23 O    -0.00000    0.02236   -0.06984
 24 O     0.00000   -0.00297    0.76513
 25 Mo    0.00000   -0.00147   -3.10862
 26 Mo    0.00000   -0.00206    2.35843
 27 O     2.47633   -0.00052   -0.41157
 28 O    -2.47633   -0.00052   -0.41157
 29 O    -0.00000    0.00636    2.29879
 30 O     0.00000   -0.01762   -3.01362
 31 Mo   -0.00000    0.25911   -0.09202
 32 Mo    0.00000   -0.01336    0.02284
 33 O     2.61370   -0.03245   -0.25424
 34 O    -2.61370   -0.03245   -0.25424
 35 O    -0.00000    0.03279    2.21856
 36 O     0.00000   -0.04140    0.03588
 37 Mo   -0.00000    0.16235   -0.08175
 38 Mo    0.00000    0.00726   -0.02433
 39 O    -0.00957   -0.00954    0.03398
 40 O     0.00957   -0.00954    0.03398
 41 O     0.00000   -0.01281   -0.02895
 42 O     0.00000   -0.01679   -0.00494
 43 Mo    0.00000   -0.01876    0.09287
 44 Mo   -0.00000    0.09813   -0.08367
 45 O    -0.20203   -0.18149    0.14697
 46 O     0.20203   -0.18149    0.14697
 47 O     0.00000   -0.04685   -0.00258
 48 O     0.00000   -0.00197    0.75908
 49 Mo   -0.00000    0.01616   -3.09251
 50 Mo   -0.00000    0.00415    2.34050
 51 O     2.47092    0.00021   -0.41310
 52 O    -2.47092    0.00021   -0.41310
 53 O    -0.00000    0.01816    2.31156
 54 O    -0.00000    0.00621   -3.00991
 55 Mo    0.00000   -0.02934    0.13026
 56 Mo    0.00000   -0.01512   -0.04190
 57 O     2.60263    0.02505   -0.26524
 58 O    -2.60263    0.02505   -0.26524
 59 O     0.00000   -0.07544    2.42955
 60 O     0.00000    0.00175    0.01826
 61 Mo    0.00000   -0.00033   -0.02274
 62 Mo    0.00000    0.00186   -0.02322
 63 O     0.00133    0.00171    0.00210
 64 O    -0.00133    0.00171    0.00210
 65 O    -0.00000    0.06379   -0.08692
 66 O     0.00000   -0.00434    0.03349
 67 Mo   -0.00000    0.02879    0.02940
 68 Mo   -0.00000    0.01475    0.11176
 69 O     0.04021    0.03578   -0.04733
 70 O    -0.04021    0.03578   -0.04733
 71 O     0.00000   -0.02294   -0.02300
 72 N     0.00000   -0.93379   -0.40108
 73 N    -0.00000    0.74733    0.82499
 74 O     0.00000   -0.05978   -0.19023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.548130   27.145888    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.276267   27.963041    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.227203   24.638473    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:44:24  -2.86   +inf  -637.475625    4      1      
iter:   2  16:46:40  -3.21  -2.94  -637.869602    3      1      
iter:   3  16:48:57  -3.57  -2.31  -637.454055    3      1      
iter:   4  16:51:13  -4.04  -3.19  -637.454000    3      1      
iter:   5  16:53:31  -4.46  -3.73  -637.453076    3      1      
iter:   6  16:55:47  -4.48  -3.83  -637.452476    3      1      
iter:   7  16:58:02  -4.65  -3.90  -637.452384    3      1      
iter:   8  17:00:07  -4.93  -4.01  -637.451623    3      1      
iter:   9  17:02:25  -5.43  -4.21  -637.452492    3      1      
iter:  10  17:04:39  -5.72  -3.98  -637.451691    2      1      
iter:  11  17:06:55  -6.30  -4.29  -637.451807    2      1      
iter:  12  17:09:09  -6.24  -4.28  -637.451624    2      1      
iter:  13  17:11:26  -6.30  -4.42  -637.451661    2      1      
iter:  14  17:13:41  -6.60  -4.56  -637.451800    3      1      
iter:  15  17:15:57  -6.68  -4.68  -637.451588    3      1      
iter:  16  17:18:11  -6.94  -4.60  -637.451862    2      1      
iter:  17  17:20:25  -7.28  -4.64  -637.451670    2      1      
iter:  18  17:22:40  -7.56  -5.07  -637.451742    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239778, -42.738008, -0.367836) |e|*Ang

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

Kinetic:       +215.768415
Potential:     -427.221779
External:        +0.000000
XC:            -438.254651
Entropy (-ST):   -1.244896
Local:          +12.878721
--------------------------
Free energy:   -638.074191
Extrapolated:  -637.451742

Fermi level: -5.21135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08204    0.04785
  0   319     -5.02811    0.03066
  0   320     -5.02306    0.02935
  0   321     -5.00341    0.02469

  1   318     -5.32802    0.33891
  1   319     -5.30752    0.32154
  1   320     -5.28815    0.30360
  1   321     -5.22794    0.24061



Forces in eV/Ang:
  0 O    -0.00000    0.00694    0.77384
  1 Mo    0.00000   -0.02322   -3.07392
  2 Mo    0.00000   -0.00338    2.34752
  3 O     2.47198    0.00112   -0.41092
  4 O    -2.47198    0.00112   -0.41092
  5 O     0.00000   -0.01752    2.31726
  6 O     0.00000    0.00132   -3.03494
  7 Mo    0.00000   -0.18125   -0.17366
  8 Mo   -0.00000    0.05435   -0.16148
  9 O     2.62275    0.01858   -0.23549
 10 O    -2.62275    0.01858   -0.23549
 11 O     0.00000   -0.03260    2.20253
 12 O    -0.00000    0.01272    0.00712
 13 Mo    0.00000   -0.16023   -0.03020
 14 Mo    0.00000   -0.00279   -0.02248
 15 O    -0.01444    0.01699    0.03646
 16 O     0.01444    0.01699    0.03646
 17 O     0.00000   -0.07445    0.62158
 18 O     0.00000   -0.01556   -0.04366
 19 Mo   -0.00000    0.02486    0.05012
 20 Mo   -0.00000    0.06171   -1.49296
 21 O    -0.11076    0.15535    0.22882
 22 O     0.11076    0.15535    0.22882
 23 O    -0.00000    0.02183   -0.06928
 24 O     0.00000   -0.00295    0.76530
 25 Mo    0.00000   -0.00153   -3.10873
 26 Mo    0.00000   -0.00206    2.35743
 27 O     2.47595   -0.00051   -0.41211
 28 O    -2.47595   -0.00051   -0.41211
 29 O    -0.00000    0.00636    2.29847
 30 O     0.00000   -0.01762   -3.01344
 31 Mo   -0.00000    0.25915   -0.09266
 32 Mo    0.00000   -0.01326    0.02208
 33 O     2.61344   -0.03244   -0.25456
 34 O    -2.61344   -0.03244   -0.25456
 35 O    -0.00000    0.03277    2.21811
 36 O     0.00000   -0.04137    0.03567
 37 Mo   -0.00000    0.16023   -0.08318
 38 Mo    0.00000    0.00721   -0.02474
 39 O    -0.00956   -0.00944    0.03379
 40 O     0.00956   -0.00944    0.03379
 41 O     0.00000   -0.00984   -0.02670
 42 O     0.00000   -0.01708   -0.00517
 43 Mo    0.00000   -0.01792    0.09248
 44 Mo   -0.00000    0.11699   -0.10635
 45 O    -0.20559   -0.17907    0.15299
 46 O     0.20559   -0.17907    0.15299
 47 O     0.00000   -0.04847   -0.00188
 48 O     0.00000   -0.00199    0.75927
 49 Mo   -0.00000    0.01613   -3.09269
 50 Mo   -0.00000    0.00414    2.33953
 51 O     2.47053    0.00020   -0.41365
 52 O    -2.47053    0.00020   -0.41365
 53 O    -0.00000    0.01812    2.31116
 54 O    -0.00000    0.00620   -3.00972
 55 Mo    0.00000   -0.02935    0.12957
 56 Mo    0.00000   -0.01520   -0.04265
 57 O     2.60242    0.02505   -0.26559
 58 O    -2.60242    0.02505   -0.26559
 59 O     0.00000   -0.07546    2.42913
 60 O     0.00000    0.00196    0.01788
 61 Mo    0.00000   -0.00077   -0.02200
 62 Mo    0.00000    0.00190   -0.02355
 63 O     0.00151    0.00166    0.00172
 64 O    -0.00151    0.00166    0.00172
 65 O    -0.00000    0.06542   -0.08856
 66 O     0.00000   -0.00379    0.03322
 67 Mo   -0.00000    0.03117    0.03070
 68 Mo    0.00000    0.00697    0.11158
 69 O     0.04776    0.04182   -0.05658
 70 O    -0.04776    0.04182   -0.05658
 71 O     0.00000   -0.02372   -0.02369
 72 N     0.00000   -1.26659   -0.76853
 73 N    -0.00000    1.06344    1.20895
 74 O     0.00000   -0.09449   -0.16695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.532073   27.158795    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.269348   27.966092    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.240275   24.635689    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:43:06  -2.84   +inf  -637.498417    4      1      
iter:   2  17:45:22  -2.94  -2.76  -638.552889    2      1      
iter:   3  17:47:39  -3.33  -2.11  -637.457879    3      1      
iter:   4  17:49:53  -3.99  -3.65  -637.457676    3      1      
iter:   5  17:52:08  -4.24  -3.83  -637.456622    3      1      
iter:   6  17:54:22  -4.55  -3.71  -637.457400    2      1      
iter:   7  17:56:37  -4.77  -3.84  -637.456634    3      1      
iter:   8  17:58:53  -4.99  -4.01  -637.457007    3      1      
iter:   9  18:01:09  -5.10  -4.03  -637.455900    2      1      
iter:  10  18:03:25  -5.69  -3.81  -637.456646    3      1      
iter:  11  18:05:43  -6.08  -4.34  -637.456398    2      1      
iter:  12  18:07:55  -6.27  -4.49  -637.456412    3      1      
iter:  13  18:10:08  -6.36  -4.43  -637.456434    2      1      
iter:  14  18:12:23  -6.58  -4.52  -637.456427    3      1      
iter:  15  18:14:39  -6.87  -4.74  -637.456611    2      1      
iter:  16  18:16:56  -7.14  -4.56  -637.456360    2      1      
iter:  17  18:19:13  -7.33  -4.71  -637.456489    2      1      
iter:  18  18:21:27  -7.20  -4.96  -637.456436    2      1      
iter:  19  18:23:43  -7.86  -5.15  -637.456457    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239759, -42.739192, -0.364595) |e|*Ang

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

Kinetic:       +216.135823
Potential:     -427.527979
External:        +0.000000
XC:            -438.318168
Entropy (-ST):   -1.244940
Local:          +12.876337
--------------------------
Free energy:   -638.078927
Extrapolated:  -637.456457

Fermi level: -5.20812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07895    0.04790
  0   319     -5.02483    0.03064
  0   320     -5.02008    0.02941
  0   321     -5.00034    0.02473

  1   318     -5.32472    0.33886
  1   319     -5.30436    0.32160
  1   320     -5.28477    0.30345
  1   321     -5.22482    0.24073



Forces in eV/Ang:
  0 O    -0.00000    0.00692    0.77402
  1 Mo    0.00000   -0.02312   -3.07354
  2 Mo    0.00000   -0.00339    2.34862
  3 O     2.47213    0.00115   -0.41068
  4 O    -2.47213    0.00115   -0.41068
  5 O     0.00000   -0.01753    2.31721
  6 O    -0.00000    0.00130   -3.03511
  7 Mo    0.00000   -0.18117   -0.17381
  8 Mo   -0.00000    0.05430   -0.16166
  9 O     2.62280    0.01861   -0.23574
 10 O    -2.62280    0.01861   -0.23574
 11 O     0.00000   -0.03257    2.20232
 12 O    -0.00000    0.01312    0.00718
 13 Mo    0.00000   -0.16068   -0.03029
 14 Mo    0.00000   -0.00288   -0.02266
 15 O    -0.01441    0.01692    0.03644
 16 O     0.01441    0.01692    0.03644
 17 O     0.00000   -0.07214    0.62238
 18 O     0.00000   -0.01547   -0.04384
 19 Mo   -0.00000    0.02458    0.04969
 20 Mo   -0.00000    0.05719   -1.49157
 21 O    -0.11100    0.15511    0.22745
 22 O     0.11100    0.15511    0.22745
 23 O    -0.00000    0.02130   -0.06892
 24 O     0.00000   -0.00296    0.76550
 25 Mo    0.00000   -0.00161   -3.10831
 26 Mo    0.00000   -0.00208    2.35857
 27 O     2.47611   -0.00055   -0.41189
 28 O    -2.47611   -0.00055   -0.41189
 29 O    -0.00000    0.00635    2.29842
 30 O     0.00000   -0.01761   -3.01352
 31 Mo   -0.00000    0.25908   -0.09269
 32 Mo    0.00000   -0.01315    0.02207
 33 O     2.61349   -0.03244   -0.25482
 34 O    -2.61349   -0.03244   -0.25482
 35 O    -0.00000    0.03273    2.21797
 36 O     0.00000   -0.04136    0.03562
 37 Mo   -0.00000    0.15867   -0.08389
 38 Mo    0.00000    0.00724   -0.02429
 39 O    -0.00972   -0.00940    0.03380
 40 O     0.00972   -0.00940    0.03380
 41 O     0.00000   -0.00665   -0.02637
 42 O     0.00000   -0.01693   -0.00560
 43 Mo    0.00000   -0.01760    0.09143
 44 Mo   -0.00000    0.13143   -0.19947
 45 O    -0.20827   -0.17824    0.15743
 46 O     0.20827   -0.17824    0.15743
 47 O     0.00000   -0.04975   -0.00140
 48 O     0.00000   -0.00196    0.75951
 49 Mo   -0.00000    0.01612   -3.09233
 50 Mo   -0.00000    0.00416    2.34065
 51 O     2.47071    0.00021   -0.41340
 52 O    -2.47071    0.00021   -0.41340
 53 O    -0.00000    0.01813    2.31109
 54 O    -0.00000    0.00619   -3.00981
 55 Mo    0.00000   -0.02934    0.12936
 56 Mo    0.00000   -0.01527   -0.04279
 57 O     2.60251    0.02507   -0.26583
 58 O    -2.60251    0.02507   -0.26583
 59 O     0.00000   -0.07545    2.42912
 60 O     0.00000    0.00225    0.01780
 61 Mo    0.00000   -0.00169   -0.02043
 62 Mo    0.00000    0.00200   -0.02336
 63 O     0.00150    0.00179    0.00156
 64 O    -0.00150    0.00179    0.00156
 65 O    -0.00000    0.06706   -0.08899
 66 O     0.00000   -0.00342    0.03298
 67 Mo   -0.00000    0.03391    0.03158
 68 Mo    0.00000   -0.00151    0.10939
 69 O     0.05694    0.04911   -0.06833
 70 O    -0.05694    0.04911   -0.06833
 71 O     0.00000   -0.02501   -0.02505
 72 N     0.00000   -1.38149   -0.93560
 73 N    -0.00000    1.15584    1.36912
 74 O     0.00000   -0.15254   -0.03498

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.516191   27.170315    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.261425   27.970114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.252676   24.633844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:33:18  -2.89   +inf  -637.472036    3      1      
iter:   2  18:35:35  -3.35  -3.03  -637.774954    3      1      
iter:   3  18:37:44  -3.74  -2.38  -637.462153    3      1      
iter:   4  18:39:59  -4.26  -3.56  -637.462754    3      1      
iter:   5  18:42:15  -4.61  -3.94  -637.461934    3      1      
iter:   6  18:44:31  -4.60  -3.87  -637.462204    3      1      
iter:   7  18:46:48  -4.85  -4.04  -637.461735    3      1      
iter:   8  18:49:05  -5.36  -4.36  -637.462686    2      1      
iter:   9  18:51:22  -5.66  -3.95  -637.461803    2      1      
iter:  10  18:53:36  -6.04  -4.42  -637.461921    2      1      
iter:  11  18:55:51  -6.27  -4.55  -637.461926    2      1      
iter:  12  18:58:08  -6.62  -4.52  -637.461852    2      1      
iter:  13  19:00:25  -6.46  -4.70  -637.461873    2      1      
iter:  14  19:02:38  -6.86  -4.82  -637.461741    2      1      
iter:  15  19:04:53  -7.17  -4.59  -637.462133    2      1      
iter:  16  19:07:09  -7.16  -4.42  -637.461919    2      1      
iter:  17  19:09:23  -7.30  -5.04  -637.461940    2      1      
iter:  18  19:11:38  -7.18  -4.84  -637.461875    2      1      
iter:  19  19:13:54  -7.63  -4.99  -637.461865    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239758, -42.740397, -0.361936) |e|*Ang

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

Kinetic:       +216.196878
Potential:     -427.582559
External:        +0.000000
XC:            -438.327435
Entropy (-ST):   -1.245031
Local:          +12.873765
--------------------------
Free energy:   -638.084381
Extrapolated:  -637.461865

Fermi level: -5.20539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07640    0.04797
  0   319     -5.02207    0.03064
  0   320     -5.01750    0.02945
  0   321     -4.99776    0.02476

  1   318     -5.32195    0.33882
  1   319     -5.30181    0.32176
  1   320     -5.28179    0.30321
  1   321     -5.22222    0.24088



Forces in eV/Ang:
  0 O    -0.00000    0.00692    0.77381
  1 Mo    0.00000   -0.02306   -3.07306
  2 Mo    0.00000   -0.00339    2.34902
  3 O     2.47253    0.00112   -0.41035
  4 O    -2.47253    0.00112   -0.41035
  5 O     0.00000   -0.01754    2.31762
  6 O    -0.00000    0.00130   -3.03508
  7 Mo    0.00000   -0.18114   -0.17325
  8 Mo   -0.00000    0.05427   -0.16147
  9 O     2.62315    0.01862   -0.23537
 10 O    -2.62315    0.01862   -0.23537
 11 O     0.00000   -0.03257    2.20257
 12 O    -0.00000    0.01353    0.00767
 13 Mo    0.00000   -0.16119   -0.02924
 14 Mo    0.00000   -0.00298   -0.02135
 15 O    -0.01449    0.01680    0.03687
 16 O     0.01449    0.01680    0.03687
 17 O     0.00000   -0.07001    0.62328
 18 O     0.00000   -0.01533   -0.04338
 19 Mo   -0.00000    0.02504    0.04992
 20 Mo   -0.00000    0.05317   -1.48822
 21 O    -0.11174    0.15477    0.22694
 22 O     0.11174    0.15477    0.22694
 23 O    -0.00000    0.02096   -0.07003
 24 O     0.00000   -0.00291    0.76535
 25 Mo    0.00000   -0.00166   -3.10782
 26 Mo    0.00000   -0.00207    2.35893
 27 O     2.47651   -0.00051   -0.41157
 28 O    -2.47651   -0.00051   -0.41157
 29 O    -0.00000    0.00639    2.29876
 30 O     0.00000   -0.01767   -3.01355
 31 Mo   -0.00000    0.25908   -0.09201
 32 Mo    0.00000   -0.01306    0.02243
 33 O     2.61381   -0.03244   -0.25447
 34 O    -2.61381   -0.03244   -0.25447
 35 O    -0.00000    0.03271    2.21842
 36 O     0.00000   -0.04134    0.03586
 37 Mo   -0.00000    0.15673   -0.08379
 38 Mo    0.00000    0.00745   -0.02267
 39 O    -0.00990   -0.00936    0.03419
 40 O     0.00990   -0.00936    0.03419
 41 O     0.00000   -0.00373   -0.02431
 42 O     0.00000   -0.01690   -0.00637
 43 Mo    0.00000   -0.01769    0.09107
 44 Mo   -0.00000    0.14663   -0.24606
 45 O    -0.21152   -0.17677    0.16259
 46 O     0.21152   -0.17677    0.16259
 47 O     0.00000   -0.05101   -0.00159
 48 O     0.00000   -0.00200    0.75937
 49 Mo   -0.00000    0.01611   -3.09191
 50 Mo   -0.00000    0.00414    2.34099
 51 O     2.47108    0.00021   -0.41307
 52 O    -2.47108    0.00021   -0.41307
 53 O    -0.00000    0.01809    2.31145
 54 O    -0.00000    0.00621   -3.00983
 55 Mo    0.00000   -0.02935    0.12997
 56 Mo    0.00000   -0.01535   -0.04250
 57 O     2.60286    0.02510   -0.26548
 58 O    -2.60286    0.02510   -0.26548
 59 O     0.00000   -0.07544    2.42969
 60 O     0.00000    0.00242    0.01818
 61 Mo    0.00000   -0.00209   -0.01806
 62 Mo    0.00000    0.00197   -0.02217
 63 O     0.00119    0.00197    0.00174
 64 O    -0.00119    0.00197    0.00174
 65 O    -0.00000    0.06854   -0.08873
 66 O     0.00000   -0.00305    0.03257
 67 Mo   -0.00000    0.03642    0.03285
 68 Mo    0.00000   -0.00880    0.10689
 69 O     0.06525    0.05587   -0.07928
 70 O    -0.06525    0.05587   -0.07928
 71 O     0.00000   -0.02615   -0.02680
 72 N     0.00000   -1.42398   -0.94778
 73 N    -0.00000    1.26204    1.33226
 74 O     0.00000   -0.19279    0.07251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.499142   27.181173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.253293   27.974019    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.264525   24.632537    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:23:41  -2.89   +inf  -637.473572    3      1      
iter:   2  19:26:03  -3.60  -3.29  -637.533476    3      1      
iter:   3  19:28:22  -4.01  -2.65  -637.468751    3      1      
iter:   4  19:30:43  -4.44  -3.69  -637.468066    3      1      
iter:   5  19:33:02  -4.67  -3.97  -637.467141    2      1      
iter:   6  19:35:23  -4.58  -4.02  -637.467195    3      1      
iter:   7  19:37:42  -5.18  -4.28  -637.467146    2      1      
iter:   8  19:40:00  -5.50  -4.33  -637.467546    2      1      
iter:   9  19:42:19  -5.81  -4.40  -637.467295    2      1      
iter:  10  19:44:38  -6.11  -4.70  -637.467364    2      1      
iter:  11  19:46:55  -6.24  -4.65  -637.467422    2      1      
iter:  12  19:49:03  -6.58  -4.41  -637.467201    2      1      
iter:  13  19:51:18  -6.95  -4.64  -637.467311    2      1      
iter:  14  19:53:33  -7.23  -5.02  -637.467243    2      1      
iter:  15  19:55:46  -7.21  -4.85  -637.467336    2      1      
iter:  16  19:58:00  -7.32  -5.14  -637.467287    2      1      
iter:  17  20:00:17  -7.84  -5.18  -637.467281    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239772, -42.741501, -0.360120) |e|*Ang

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

Kinetic:       +215.992046
Potential:     -427.421913
External:        +0.000000
XC:            -438.286432
Entropy (-ST):   -1.245058
Local:          +12.871548
--------------------------
Free energy:   -638.089810
Extrapolated:  -637.467281

Fermi level: -5.20359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07465    0.04799
  0   319     -5.02022    0.03062
  0   320     -5.01589    0.02950
  0   321     -4.99619    0.02481

  1   318     -5.32010    0.33878
  1   319     -5.30004    0.32179
  1   320     -5.27990    0.30312
  1   321     -5.22049    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00691    0.77357
  1 Mo    0.00000   -0.02297   -3.07275
  2 Mo    0.00000   -0.00338    2.34915
  3 O     2.47272    0.00114   -0.41032
  4 O    -2.47272    0.00114   -0.41032
  5 O     0.00000   -0.01754    2.31767
  6 O    -0.00000    0.00129   -3.03522
  7 Mo    0.00000   -0.18112   -0.17317
  8 Mo   -0.00000    0.05422   -0.16131
  9 O     2.62323    0.01863   -0.23512
 10 O    -2.62323    0.01863   -0.23512
 11 O     0.00000   -0.03253    2.20266
 12 O    -0.00000    0.01404    0.00816
 13 Mo    0.00000   -0.16162   -0.02873
 14 Mo    0.00000   -0.00307   -0.02038
 15 O    -0.01456    0.01678    0.03752
 16 O     0.01456    0.01678    0.03752
 17 O     0.00000   -0.06794    0.62405
 18 O     0.00000   -0.01523   -0.04357
 19 Mo   -0.00000    0.02436    0.04991
 20 Mo   -0.00000    0.04895   -1.48573
 21 O    -0.11228    0.15463    0.22660
 22 O     0.11228    0.15463    0.22660
 23 O    -0.00000    0.02024   -0.07081
 24 O     0.00000   -0.00291    0.76516
 25 Mo    0.00000   -0.00174   -3.10751
 26 Mo    0.00000   -0.00208    2.35910
 27 O     2.47670   -0.00052   -0.41154
 28 O    -2.47670   -0.00052   -0.41154
 29 O    -0.00000    0.00640    2.29882
 30 O     0.00000   -0.01766   -3.01361
 31 Mo   -0.00000    0.25906   -0.09182
 32 Mo    0.00000   -0.01295    0.02265
 33 O     2.61389   -0.03243   -0.25422
 34 O    -2.61389   -0.03243   -0.25422
 35 O    -0.00000    0.03269    2.21860
 36 O     0.00000   -0.04133    0.03620
 37 Mo   -0.00000    0.15468   -0.08410
 38 Mo    0.00000    0.00745   -0.02143
 39 O    -0.01002   -0.00936    0.03492
 40 O     0.01002   -0.00936    0.03492
 41 O     0.00000   -0.00096   -0.02145
 42 O     0.00000   -0.01687   -0.00670
 43 Mo    0.00000   -0.01684    0.09006
 44 Mo   -0.00000    0.16205   -0.26477
 45 O    -0.21459   -0.17522    0.16722
 46 O     0.21459   -0.17522    0.16722
 47 O     0.00000   -0.05153   -0.00250
 48 O     0.00000   -0.00200    0.75919
 49 Mo   -0.00000    0.01611   -3.09163
 50 Mo   -0.00000    0.00414    2.34115
 51 O     2.47127    0.00020   -0.41304
 52 O    -2.47127    0.00020   -0.41304
 53 O    -0.00000    0.01808    2.31148
 54 O    -0.00000    0.00620   -3.00988
 55 Mo    0.00000   -0.02935    0.13001
 56 Mo    0.00000   -0.01543   -0.04224
 57 O     2.60296    0.02513   -0.26524
 58 O    -2.60296    0.02513   -0.26524
 59 O     0.00000   -0.07544    2.42993
 60 O     0.00000    0.00251    0.01858
 61 Mo    0.00000   -0.00230   -0.01623
 62 Mo    0.00000    0.00209   -0.02111
 63 O     0.00127    0.00206    0.00237
 64 O    -0.00127    0.00206    0.00237
 65 O    -0.00000    0.07008   -0.08927
 66 O     0.00000   -0.00267    0.03256
 67 Mo   -0.00000    0.03859    0.03384
 68 Mo    0.00000   -0.01649    0.10625
 69 O     0.07268    0.06178   -0.08944
 70 O    -0.07268    0.06178   -0.08944
 71 O     0.00000   -0.02734   -0.02912
 72 N     0.00000   -1.26887   -0.81685
 73 N    -0.00000    1.17442    1.16556
 74 O     0.00000   -0.21526    0.14790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.481713   27.190847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.244592   27.978067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.275822   24.630972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:51  -2.90   +inf  -637.491937    3      1      
iter:   2  20:16:12  -3.36  -3.02  -637.757815    3      1      
iter:   3  20:18:27  -3.78  -2.35  -637.476653    3      1      
iter:   4  20:20:40  -4.23  -3.41  -637.473936    3      1      
iter:   5  20:23:00  -4.69  -3.93  -637.473130    2      1      
iter:   6  20:25:20  -4.57  -4.01  -637.472884    3      1      
iter:   7  20:27:39  -4.87  -4.19  -637.472661    2      1      
iter:   8  20:29:59  -5.24  -4.16  -637.473030    2      1      
iter:   9  20:32:18  -5.66  -4.41  -637.472733    2      1      
iter:  10  20:34:39  -5.97  -4.22  -637.472857    2      1      
iter:  11  20:36:55  -6.36  -4.46  -637.473095    2      1      
iter:  12  20:39:08  -6.41  -4.38  -637.472830    2      1      
iter:  13  20:41:23  -6.42  -4.78  -637.472885    2      1      
iter:  14  20:43:38  -6.99  -4.78  -637.472855    2      1      
iter:  15  20:45:53  -7.01  -4.93  -637.472963    2      1      
iter:  16  20:48:06  -7.24  -4.80  -637.472805    2      1      
iter:  17  20:50:19  -7.45  -4.76  -637.472830    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239775, -42.742588, -0.357885) |e|*Ang

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

Kinetic:       +215.658623
Potential:     -427.159679
External:        +0.000000
XC:            -438.219878
Entropy (-ST):   -1.245086
Local:          +12.870647
--------------------------
Free energy:   -638.095372
Extrapolated:  -637.472830

Fermi level: -5.20142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07243    0.04797
  0   319     -5.01798    0.03060
  0   320     -5.01405    0.02958
  0   321     -4.99432    0.02488

  1   318     -5.31785    0.33871
  1   319     -5.29774    0.32167
  1   320     -5.27772    0.30311
  1   321     -5.21830    0.24093



Forces in eV/Ang:
  0 O    -0.00000    0.00691    0.77372
  1 Mo    0.00000   -0.02287   -3.07202
  2 Mo    0.00000   -0.00337    2.34991
  3 O     2.47282    0.00115   -0.41000
  4 O    -2.47282    0.00115   -0.41000
  5 O     0.00000   -0.01751    2.31766
  6 O     0.00000    0.00129   -3.03475
  7 Mo    0.00000   -0.18105   -0.17312
  8 Mo   -0.00000    0.05419   -0.16130
  9 O     2.62303    0.01869   -0.23514
 10 O    -2.62303    0.01869   -0.23514
 11 O     0.00000   -0.03247    2.20209
 12 O    -0.00000    0.01444    0.00816
 13 Mo    0.00000   -0.16207   -0.02925
 14 Mo    0.00000   -0.00311   -0.02070
 15 O    -0.01454    0.01669    0.03722
 16 O     0.01454    0.01669    0.03722
 17 O     0.00000   -0.06619    0.62412
 18 O     0.00000   -0.01510   -0.04409
 19 Mo   -0.00000    0.02396    0.04954
 20 Mo   -0.00000    0.04496   -1.48451
 21 O    -0.11246    0.15458    0.22570
 22 O     0.11246    0.15458    0.22570
 23 O    -0.00000    0.01973   -0.07059
 24 O     0.00000   -0.00290    0.76534
 25 Mo    0.00000   -0.00180   -3.10673
 26 Mo    0.00000   -0.00209    2.35984
 27 O     2.47681   -0.00052   -0.41122
 28 O    -2.47681   -0.00052   -0.41122
 29 O    -0.00000    0.00640    2.29882
 30 O     0.00000   -0.01767   -3.01315
 31 Mo   -0.00000    0.25905   -0.09171
 32 Mo    0.00000   -0.01286    0.02276
 33 O     2.61366   -0.03244   -0.25421
 34 O    -2.61366   -0.03244   -0.25421
 35 O    -0.00000    0.03266    2.21812
 36 O     0.00000   -0.04133    0.03618
 37 Mo   -0.00000    0.15262   -0.08536
 38 Mo    0.00000    0.00747   -0.02172
 39 O    -0.01015   -0.00925    0.03480
 40 O     0.01015   -0.00925    0.03480
 41 O    -0.00000    0.00162   -0.01943
 42 O     0.00000   -0.01701   -0.00715
 43 Mo    0.00000   -0.01614    0.08902
 44 Mo   -0.00000    0.17796   -0.29509
 45 O    -0.21732   -0.17367    0.17110
 46 O     0.21732   -0.17367    0.17110
 47 O     0.00000   -0.05322   -0.00248
 48 O     0.00000   -0.00201    0.75939
 49 Mo   -0.00000    0.01609   -3.09093
 50 Mo   -0.00000    0.00413    2.34190
 51 O     2.47137    0.00020   -0.41272
 52 O    -2.47137    0.00020   -0.41272
 53 O    -0.00000    0.01805    2.31140
 54 O    -0.00000    0.00620   -3.00943
 55 Mo    0.00000   -0.02939    0.13004
 56 Mo    0.00000   -0.01552   -0.04210
 57 O     2.60278    0.02513   -0.26524
 58 O    -2.60278    0.02513   -0.26524
 59 O     0.00000   -0.07545    2.42958
 60 O     0.00000    0.00265    0.01844
 61 Mo    0.00000   -0.00240   -0.01552
 62 Mo    0.00000    0.00214   -0.02134
 63 O     0.00126    0.00209    0.00206
 64 O    -0.00126    0.00209    0.00206
 65 O    -0.00000    0.07181   -0.09041
 66 O     0.00000   -0.00222    0.03212
 67 Mo   -0.00000    0.04047    0.03449
 68 Mo    0.00000   -0.02349    0.10477
 69 O     0.08018    0.06779   -0.09919
 70 O    -0.08018    0.06779   -0.09919
 71 O     0.00000   -0.02798   -0.03043
 72 N     0.00000   -1.06104   -0.56739
 73 N    -0.00000    0.94275    0.93389
 74 O     0.00000   -0.25531    0.23235

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.463900   27.200248    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.235480   27.981932    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.286939   24.629495    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:10:09  -2.90   +inf  -637.484604    3      1      
iter:   2  21:12:24  -3.62  -3.29  -637.545189    3      1      
iter:   3  21:14:40  -4.00  -2.64  -637.478938    3      1      
iter:   4  21:16:59  -4.51  -3.82  -637.478146    2      1      
iter:   5  21:19:17  -4.69  -3.94  -637.478026    3      1      
iter:   6  21:21:32  -4.69  -3.65  -637.477638    2      1      
iter:   7  21:23:48  -5.03  -4.21  -637.477395    2      1      
iter:   8  21:25:56  -5.29  -4.16  -637.477681    2      1      
iter:   9  21:28:14  -5.79  -4.46  -637.477342    2      1      
iter:  10  21:30:32  -6.25  -4.36  -637.477689    2      1      
iter:  11  21:32:49  -6.21  -4.44  -637.477733    2      1      
iter:  12  21:35:06  -6.35  -4.36  -637.477560    2      1      
iter:  13  21:37:22  -6.90  -4.73  -637.477627    2      1      
iter:  14  21:39:40  -6.87  -4.69  -637.477557    2      1      
iter:  15  21:41:56  -7.32  -5.10  -637.477630    2      1      
iter:  16  21:44:13  -7.29  -4.88  -637.477488    2      1      
iter:  17  21:46:29  -7.83  -4.94  -637.477552    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239781, -42.743672, -0.356333) |e|*Ang

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

Kinetic:       +215.277303
Potential:     -426.856504
External:        +0.000000
XC:            -438.146008
Entropy (-ST):   -1.245030
Local:          +12.870172
--------------------------
Free energy:   -638.100067
Extrapolated:  -637.477552

Fermi level: -5.20020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07111    0.04793
  0   319     -5.01669    0.03058
  0   320     -5.01315    0.02966
  0   321     -4.99330    0.02492

  1   318     -5.31668    0.33875
  1   319     -5.29656    0.32170
  1   320     -5.27652    0.30313
  1   321     -5.21697    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00691    0.77341
  1 Mo    0.00000   -0.02280   -3.07297
  2 Mo    0.00000   -0.00337    2.34888
  3 O     2.47246    0.00115   -0.41034
  4 O    -2.47246    0.00115   -0.41034
  5 O     0.00000   -0.01750    2.31756
  6 O     0.00000    0.00131   -3.03531
  7 Mo    0.00000   -0.18108   -0.17310
  8 Mo   -0.00000    0.05416   -0.16173
  9 O     2.62321    0.01871   -0.23498
 10 O    -2.62321    0.01871   -0.23498
 11 O     0.00000   -0.03244    2.20244
 12 O    -0.00000    0.01483    0.00850
 13 Mo    0.00000   -0.16251   -0.02898
 14 Mo    0.00000   -0.00318   -0.02024
 15 O    -0.01445    0.01665    0.03742
 16 O     0.01445    0.01665    0.03742
 17 O     0.00000   -0.06436    0.62498
 18 O     0.00000   -0.01482   -0.04345
 19 Mo   -0.00000    0.02419    0.05047
 20 Mo   -0.00000    0.04088   -1.48119
 21 O    -0.11271    0.15443    0.22538
 22 O     0.11271    0.15443    0.22538
 23 O    -0.00000    0.01921   -0.07066
 24 O     0.00000   -0.00288    0.76507
 25 Mo    0.00000   -0.00188   -3.10765
 26 Mo    0.00000   -0.00210    2.35881
 27 O     2.47646   -0.00052   -0.41157
 28 O    -2.47646   -0.00052   -0.41157
 29 O    -0.00000    0.00640    2.29871
 30 O     0.00000   -0.01768   -3.01372
 31 Mo   -0.00000    0.25909   -0.09164
 32 Mo    0.00000   -0.01278    0.02253
 33 O     2.61382   -0.03243   -0.25411
 34 O    -2.61382   -0.03243   -0.25411
 35 O    -0.00000    0.03268    2.21859
 36 O     0.00000   -0.04125    0.03636
 37 Mo   -0.00000    0.15057   -0.08587
 38 Mo    0.00000    0.00756   -0.02145
 39 O    -0.01012   -0.00919    0.03516
 40 O     0.01012   -0.00919    0.03516
 41 O    -0.00000    0.00417   -0.01641
 42 O     0.00000   -0.01701   -0.00709
 43 Mo    0.00000   -0.01612    0.08873
 44 Mo   -0.00000    0.19172   -0.31984
 45 O    -0.21994   -0.17218    0.17530
 46 O     0.21994   -0.17218    0.17530
 47 O     0.00000   -0.05402   -0.00241
 48 O     0.00000   -0.00202    0.75914
 49 Mo   -0.00000    0.01609   -3.09192
 50 Mo   -0.00000    0.00413    2.34085
 51 O     2.47101    0.00020   -0.41306
 52 O    -2.47101    0.00020   -0.41306
 53 O    -0.00000    0.01803    2.31124
 54 O    -0.00000    0.00617   -3.01000
 55 Mo    0.00000   -0.02938    0.13008
 56 Mo    0.00000   -0.01558   -0.04237
 57 O     2.60301    0.02514   -0.26510
 58 O    -2.60301    0.02514   -0.26510
 59 O     0.00000   -0.07547    2.43018
 60 O     0.00000    0.00273    0.01871
 61 Mo    0.00000   -0.00243   -0.01417
 62 Mo    0.00000    0.00217   -0.02131
 63 O     0.00139    0.00215    0.00224
 64 O    -0.00139    0.00215    0.00224
 65 O    -0.00000    0.07334   -0.09085
 66 O     0.00000   -0.00188    0.03237
 67 Mo   -0.00000    0.04275    0.03620
 68 Mo    0.00000   -0.02973    0.10364
 69 O     0.08802    0.07369   -0.10894
 70 O    -0.08802    0.07369   -0.10894
 71 O     0.00000   -0.02907   -0.03128
 72 N     0.00000   -0.82515   -0.37484
 73 N    -0.00000    0.71435    0.66307
 74 O     0.00000   -0.26336    0.25843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.446123   27.209511    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.226337   27.985739    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.298092   24.627794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:06:24  -2.90   +inf  -637.484514    3      1      
iter:   2  22:08:39  -3.70  -3.43  -637.501091    3      1      
iter:   3  22:10:55  -4.15  -2.88  -637.486262    3      1      
iter:   4  22:13:11  -4.57  -3.43  -637.482522    3      1      
iter:   5  22:15:29  -4.82  -3.96  -637.481754    3      1      
iter:   6  22:17:46  -4.63  -3.93  -637.481855    3      1      
iter:   7  22:20:01  -5.00  -4.19  -637.481401    2      1      
iter:   8  22:22:13  -5.26  -4.11  -637.481796    2      1      
iter:   9  22:24:22  -5.71  -4.45  -637.481666    2      1      
iter:  10  22:26:39  -6.23  -4.50  -637.481553    3      1      
iter:  11  22:28:55  -6.27  -4.17  -637.481730    2      1      
iter:  12  22:31:10  -6.38  -4.59  -637.481550    2      1      
iter:  13  22:33:25  -6.77  -4.65  -637.481724    2      1      
iter:  14  22:35:41  -7.16  -4.81  -637.481636    2      1      
iter:  15  22:37:57  -7.27  -4.99  -637.481708    2      1      
iter:  16  22:40:09  -7.27  -5.06  -637.481693    2      1      
iter:  17  22:42:22  -7.60  -5.06  -637.481617    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239791, -42.744532, -0.354361) |e|*Ang

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

Kinetic:       +214.921846
Potential:     -426.572410
External:        +0.000000
XC:            -438.074182
Entropy (-ST):   -1.245157
Local:          +12.865709
--------------------------
Free energy:   -638.104195
Extrapolated:  -637.481617

Fermi level: -5.19791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06907    0.04803
  0   319     -5.01438    0.03058
  0   320     -5.01092    0.02968
  0   321     -4.99116    0.02496

  1   318     -5.31429    0.33868
  1   319     -5.29443    0.32185
  1   320     -5.27394    0.30286
  1   321     -5.21489    0.24104



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77345
  1 Mo    0.00000   -0.02272   -3.07228
  2 Mo    0.00000   -0.00339    2.34973
  3 O     2.47294    0.00116   -0.41017
  4 O    -2.47294    0.00116   -0.41017
  5 O     0.00000   -0.01752    2.31790
  6 O     0.00000    0.00128   -3.03503
  7 Mo    0.00000   -0.18102   -0.17327
  8 Mo   -0.00000    0.05414   -0.16196
  9 O     2.62336    0.01868   -0.23510
 10 O    -2.62336    0.01868   -0.23510
 11 O     0.00000   -0.03245    2.20248
 12 O    -0.00000    0.01529    0.00890
 13 Mo    0.00000   -0.16280   -0.02853
 14 Mo    0.00000   -0.00325   -0.01945
 15 O    -0.01458    0.01662    0.03754
 16 O     0.01458    0.01662    0.03754
 17 O     0.00000   -0.06236    0.62538
 18 O     0.00000   -0.01470   -0.04352
 19 Mo   -0.00000    0.02374    0.05056
 20 Mo   -0.00000    0.03676   -1.47829
 21 O    -0.11329    0.15410    0.22546
 22 O     0.11329    0.15410    0.22546
 23 O    -0.00000    0.01884   -0.07081
 24 O     0.00000   -0.00287    0.76516
 25 Mo    0.00000   -0.00195   -3.10694
 26 Mo    0.00000   -0.00210    2.35967
 27 O     2.47696   -0.00052   -0.41141
 28 O    -2.47696   -0.00052   -0.41141
 29 O    -0.00000    0.00642    2.29905
 30 O     0.00000   -0.01771   -3.01339
 31 Mo   -0.00000    0.25903   -0.09168
 32 Mo    0.00000   -0.01269    0.02240
 33 O     2.61397   -0.03241   -0.25423
 34 O    -2.61397   -0.03241   -0.25423
 35 O    -0.00000    0.03263    2.21865
 36 O     0.00000   -0.04130    0.03655
 37 Mo   -0.00000    0.14875   -0.08594
 38 Mo    0.00000    0.00759   -0.02000
 39 O    -0.01030   -0.00920    0.03527
 40 O     0.01030   -0.00920    0.03527
 41 O    -0.00000    0.00669   -0.01387
 42 O     0.00000   -0.01707   -0.00775
 43 Mo    0.00000   -0.01529    0.08784
 44 Mo   -0.00000    0.20477   -0.35044
 45 O    -0.22264   -0.17094    0.18015
 46 O     0.22264   -0.17094    0.18015
 47 O     0.00000   -0.05467   -0.00239
 48 O     0.00000   -0.00202    0.75924
 49 Mo   -0.00000    0.01610   -3.09125
 50 Mo   -0.00000    0.00413    2.34170
 51 O     2.47150    0.00020   -0.41289
 52 O    -2.47150    0.00020   -0.41289
 53 O    -0.00000    0.01801    2.31158
 54 O    -0.00000    0.00620   -3.00967
 55 Mo    0.00000   -0.02937    0.12988
 56 Mo    0.00000   -0.01566   -0.04262
 57 O     2.60316    0.02519   -0.26526
 58 O    -2.60316    0.02519   -0.26526
 59 O     0.00000   -0.07544    2.43026
 60 O     0.00000    0.00287    0.01883
 61 Mo    0.00000   -0.00275   -0.01219
 62 Mo    0.00000    0.00228   -0.02019
 63 O     0.00116    0.00226    0.00223
 64 O    -0.00116    0.00226    0.00223
 65 O    -0.00000    0.07464   -0.09111
 66 O     0.00000   -0.00142    0.03201
 67 Mo   -0.00000    0.04478    0.03715
 68 Mo    0.00000   -0.03687    0.10334
 69 O     0.09544    0.07950   -0.11848
 70 O    -0.09544    0.07950   -0.11848
 71 O     0.00000   -0.03036   -0.03280
 72 N     0.00000   -0.58709   -0.15287
 73 N    -0.00000    0.44106    0.48125
 74 O     0.00000   -0.25474    0.28159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.427973   27.218230    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.216042   27.990398    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.309182   24.625872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:04:56  -2.86   +inf  -637.532252    3      1      
iter:   2  23:07:15  -3.04  -2.81  -638.333591    3      1      
iter:   3  23:09:33  -3.45  -2.12  -637.493290    3      1      
iter:   4  23:11:50  -3.89  -3.19  -637.485808    3      1      
iter:   5  23:14:05  -4.46  -3.82  -637.484962    2      1      
iter:   6  23:16:23  -4.55  -3.96  -637.484295    3      1      
iter:   7  23:18:40  -4.68  -4.08  -637.483923    3      1      
iter:   8  23:20:57  -5.00  -4.08  -637.484483    2      1      
iter:   9  23:23:12  -5.54  -4.18  -637.483892    2      1      
iter:  10  23:25:20  -5.80  -4.15  -637.484192    2      1      
iter:  11  23:27:34  -6.02  -4.52  -637.484252    2      1      
iter:  12  23:29:49  -6.30  -4.43  -637.484028    3      1      
iter:  13  23:32:05  -6.43  -4.39  -637.484058    2      1      
iter:  14  23:34:22  -6.67  -4.71  -637.484313    2      1      
iter:  15  23:36:38  -7.00  -4.56  -637.484056    2      1      
iter:  16  23:38:55  -7.22  -4.74  -637.484127    2      1      
iter:  17  23:41:11  -7.23  -5.06  -637.484127    2      1      
iter:  18  23:43:26  -7.39  -5.20  -637.484139    2      1      
iter:  19  23:45:38  -7.91  -5.27  -637.484116    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239807, -42.745502, -0.351854) |e|*Ang

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

Kinetic:       +214.497534
Potential:     -426.231323
External:        +0.000000
XC:            -437.988836
Entropy (-ST):   -1.245103
Local:          +12.861061
--------------------------
Free energy:   -638.106667
Extrapolated:  -637.484116

Fermi level: -5.19568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06668    0.04797
  0   319     -5.01207    0.03056
  0   320     -5.00909    0.02978
  0   321     -4.98922    0.02502

  1   318     -5.31206    0.33867
  1   319     -5.29209    0.32175
  1   320     -5.27181    0.30294
  1   321     -5.21251    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77351
  1 Mo    0.00000   -0.02265   -3.07247
  2 Mo    0.00000   -0.00339    2.34946
  3 O     2.47264    0.00117   -0.41023
  4 O    -2.47264    0.00117   -0.41023
  5 O     0.00000   -0.01751    2.31775
  6 O     0.00000    0.00126   -3.03518
  7 Mo    0.00000   -0.18098   -0.17343
  8 Mo   -0.00000    0.05412   -0.16205
  9 O     2.62332    0.01872   -0.23509
 10 O    -2.62332    0.01872   -0.23509
 11 O     0.00000   -0.03239    2.20238
 12 O    -0.00000    0.01576    0.00908
 13 Mo    0.00000   -0.16322   -0.02898
 14 Mo    0.00000   -0.00325   -0.01961
 15 O    -0.01457    0.01660    0.03747
 16 O     0.01457    0.01660    0.03747
 17 O     0.00000   -0.06062    0.62520
 18 O     0.00000   -0.01458   -0.04388
 19 Mo   -0.00000    0.02335    0.05098
 20 Mo   -0.00000    0.03260   -1.47559
 21 O    -0.11346    0.15391    0.22531
 22 O     0.11346    0.15391    0.22531
 23 O    -0.00000    0.01847   -0.07004
 24 O     0.00000   -0.00286    0.76526
 25 Mo    0.00000   -0.00203   -3.10712
 26 Mo    0.00000   -0.00211    2.35939
 27 O     2.47666   -0.00053   -0.41148
 28 O    -2.47666   -0.00053   -0.41148
 29 O    -0.00000    0.00644    2.29891
 30 O     0.00000   -0.01767   -3.01357
 31 Mo   -0.00000    0.25901   -0.09177
 32 Mo    0.00000   -0.01259    0.02240
 33 O     2.61390   -0.03242   -0.25420
 34 O    -2.61390   -0.03242   -0.25420
 35 O    -0.00000    0.03262    2.21858
 36 O     0.00000   -0.04131    0.03666
 37 Mo   -0.00000    0.14673   -0.08709
 38 Mo    0.00000    0.00763   -0.02029
 39 O    -0.01036   -0.00912    0.03537
 40 O     0.01036   -0.00912    0.03537
 41 O    -0.00000    0.00924   -0.01146
 42 O     0.00000   -0.01707   -0.00796
 43 Mo    0.00000   -0.01460    0.08761
 44 Mo   -0.00000    0.21641   -0.38799
 45 O    -0.22507   -0.16978    0.18465
 46 O     0.22507   -0.16978    0.18465
 47 O     0.00000   -0.05623   -0.00179
 48 O     0.00000   -0.00203    0.75937
 49 Mo   -0.00000    0.01611   -3.09148
 50 Mo   -0.00000    0.00414    2.34144
 51 O     2.47120    0.00021   -0.41295
 52 O    -2.47120    0.00021   -0.41295
 53 O    -0.00000    0.01799    2.31138
 54 O    -0.00000    0.00618   -3.00983
 55 Mo    0.00000   -0.02938    0.12971
 56 Mo    0.00000   -0.01577   -0.04262
 57 O     2.60313    0.02520   -0.26525
 58 O    -2.60313    0.02520   -0.26525
 59 O     0.00000   -0.07544    2.43028
 60 O     0.00000    0.00295    0.01884
 61 Mo    0.00000   -0.00282   -0.01141
 62 Mo    0.00000    0.00225   -0.02050
 63 O     0.00125    0.00226    0.00222
 64 O    -0.00125    0.00226    0.00222
 65 O    -0.00000    0.07622   -0.09214
 66 O     0.00000   -0.00100    0.03175
 67 Mo   -0.00000    0.04689    0.03814
 68 Mo    0.00000   -0.04328    0.10302
 69 O     0.10358    0.08569   -0.12846
 70 O    -0.10358    0.08569   -0.12846
 71 O     0.00000   -0.03112   -0.03354
 72 N     0.00000   -0.30363    0.07809
 73 N    -0.00000    0.21039    0.19566
 74 O     0.00000   -0.26833    0.35722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.409682   27.226671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.205842   27.995006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.320174   24.624260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:57:01  -2.86   +inf  -637.503816    3      1      
iter:   2  23:59:22  -3.37  -3.02  -637.742659    3      1      
iter:   3  00:01:40  -3.81  -2.37  -637.491814    3      1      
iter:   4  00:04:02  -4.22  -3.25  -637.486162    3      1      
iter:   5  00:06:20  -4.68  -3.88  -637.485181    3      1      
iter:   6  00:08:40  -4.59  -3.92  -637.485002    3      1      
iter:   7  00:10:59  -4.83  -4.10  -637.484551    3      1      
iter:   8  00:13:19  -5.09  -4.03  -637.485114    2      1      
iter:   9  00:15:31  -5.48  -4.17  -637.484561    3      1      
iter:  10  00:17:51  -5.84  -4.11  -637.484716    2      1      
iter:  11  00:20:13  -6.41  -4.42  -637.484948    2      1      
iter:  12  00:22:31  -6.26  -4.33  -637.484688    3      1      
iter:  13  00:24:51  -6.51  -4.69  -637.484730    2      1      
iter:  14  00:27:06  -6.75  -4.72  -637.484786    2      1      
iter:  15  00:29:21  -6.91  -4.82  -637.484481    2      1      
iter:  16  00:31:28  -6.98  -4.39  -637.484883    2      1      
iter:  17  00:33:41  -7.41  -4.62  -637.484737    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239830, -42.746569, -0.350231) |e|*Ang

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

Kinetic:       +213.977605
Potential:     -425.815035
External:        +0.000000
XC:            -437.883246
Entropy (-ST):   -1.245060
Local:          +12.858469
--------------------------
Free energy:   -638.107267
Extrapolated:  -637.484737

Fermi level: -5.19435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06512    0.04788
  0   319     -5.01064    0.03053
  0   320     -5.00815    0.02988
  0   321     -4.98821    0.02509

  1   318     -5.31070    0.33865
  1   319     -5.29055    0.32157
  1   320     -5.27058    0.30305
  1   321     -5.21101    0.24070



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77364
  1 Mo    0.00000   -0.02255   -3.07224
  2 Mo    0.00000   -0.00337    2.34967
  3 O     2.47235    0.00117   -0.41001
  4 O    -2.47235    0.00117   -0.41001
  5 O     0.00000   -0.01746    2.31767
  6 O     0.00000    0.00128   -3.03502
  7 Mo    0.00000   -0.18099   -0.17377
  8 Mo   -0.00000    0.05409   -0.16273
  9 O     2.62308    0.01877   -0.23523
 10 O    -2.62308    0.01877   -0.23523
 11 O     0.00000   -0.03232    2.20187
 12 O    -0.00000    0.01615    0.00896
 13 Mo    0.00000   -0.16371   -0.02972
 14 Mo    0.00000   -0.00333   -0.02018
 15 O    -0.01439    0.01651    0.03704
 16 O     0.01439    0.01651    0.03704
 17 O     0.00000   -0.05908    0.62526
 18 O     0.00000   -0.01444   -0.04404
 19 Mo   -0.00000    0.02319    0.05055
 20 Mo   -0.00000    0.02892   -1.47338
 21 O    -0.11344    0.15399    0.22409
 22 O     0.11344    0.15399    0.22409
 23 O    -0.00000    0.01804   -0.06905
 24 O     0.00000   -0.00285    0.76543
 25 Mo    0.00000   -0.00210   -3.10684
 26 Mo    0.00000   -0.00212    2.35958
 27 O     2.47637   -0.00051   -0.41127
 28 O    -2.47637   -0.00051   -0.41127
 29 O    -0.00000    0.00643    2.29885
 30 O     0.00000   -0.01767   -3.01340
 31 Mo   -0.00000    0.25907   -0.09209
 32 Mo    0.00000   -0.01251    0.02189
 33 O     2.61363   -0.03241   -0.25435
 34 O    -2.61363   -0.03241   -0.25435
 35 O    -0.00000    0.03263    2.21822
 36 O     0.00000   -0.04126    0.03651
 37 Mo   -0.00000    0.14436   -0.08860
 38 Mo    0.00000    0.00772   -0.02129
 39 O    -0.01032   -0.00899    0.03517
 40 O     0.01032   -0.00899    0.03517
 41 O    -0.00000    0.01170   -0.00852
 42 O     0.00000   -0.01720   -0.00811
 43 Mo    0.00000   -0.01407    0.08676
 44 Mo   -0.00000    0.22773   -0.40924
 45 O    -0.22758   -0.16850    0.18805
 46 O     0.22758   -0.16850    0.18805
 47 O     0.00000   -0.05817   -0.00094
 48 O     0.00000   -0.00204    0.75956
 49 Mo   -0.00000    0.01610   -3.09129
 50 Mo   -0.00000    0.00412    2.34164
 51 O     2.47090    0.00019   -0.41274
 52 O    -2.47090    0.00019   -0.41274
 53 O    -0.00000    0.01795    2.31123
 54 O    -0.00000    0.00615   -3.00967
 55 Mo    0.00000   -0.02940    0.12937
 56 Mo    0.00000   -0.01586   -0.04311
 57 O     2.60293    0.02519   -0.26539
 58 O    -2.60293    0.02519   -0.26539
 59 O     0.00000   -0.07549    2.43004
 60 O     0.00000    0.00304    0.01863
 61 Mo    0.00000   -0.00246   -0.01101
 62 Mo    0.00000    0.00225   -0.02132
 63 O     0.00143    0.00225    0.00187
 64 O    -0.00143    0.00225    0.00187
 65 O    -0.00000    0.07807   -0.09328
 66 O     0.00000   -0.00057    0.03151
 67 Mo   -0.00000    0.04868    0.03877
 68 Mo    0.00000   -0.04948    0.10146
 69 O     0.11158    0.09186   -0.13917
 70 O    -0.11158    0.09186   -0.13917
 71 O     0.00000   -0.03142   -0.03400
 72 N    -0.00000    0.03128    0.38982
 73 N     0.00000   -0.08990   -0.13396
 74 O     0.00000   -0.33801    0.42923

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.391510   27.234927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.195740   27.999403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.330942   24.622765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:48:36  -2.87   +inf  -637.482935    3      1      
iter:   2  00:50:55  -3.71  -3.38  -637.511288    3      1      
iter:   3  00:53:15  -4.14  -2.95  -637.484527    3      1      
iter:   4  00:55:23  -4.61  -3.45  -637.484682    3      1      
iter:   5  00:57:39  -4.77  -3.76  -637.483327    3      1      
iter:   6  00:59:55  -4.63  -3.75  -637.483471    3      1      
iter:   7  01:02:10  -4.91  -4.12  -637.482760    2      1      
iter:   8  01:04:24  -5.18  -3.98  -637.483444    3      1      
iter:   9  01:06:39  -5.51  -4.18  -637.483082    2      1      
iter:  10  01:08:56  -6.17  -4.46  -637.482936    2      1      
iter:  11  01:11:13  -6.42  -4.26  -637.483216    2      1      
iter:  12  01:13:28  -6.18  -4.39  -637.483135    3      1      
iter:  13  01:15:43  -6.83  -4.68  -637.483062    2      1      
iter:  14  01:17:57  -6.99  -4.81  -637.483293    2      1      
iter:  15  01:20:02  -6.89  -4.51  -637.483083    2      1      
iter:  16  01:22:16  -7.33  -4.86  -637.482982    2      1      
iter:  17  01:24:30  -7.62  -4.67  -637.483091    2      1      

Converged after 17 iterations.

Dipole moment: (-59.239842, -42.747577, -0.348836) |e|*Ang

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

Kinetic:       +213.444413
Potential:     -425.385947
External:        +0.000000
XC:            -437.775634
Entropy (-ST):   -1.245091
Local:          +12.856623
--------------------------
Free energy:   -638.105637
Extrapolated:  -637.483091

Fermi level: -5.19300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06387    0.04792
  0   319     -5.00926    0.03052
  0   320     -5.00706    0.02995
  0   321     -4.98709    0.02514

  1   318     -5.30933    0.33863
  1   319     -5.28927    0.32162
  1   320     -5.26912    0.30293
  1   321     -5.20968    0.24071



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77345
  1 Mo    0.00000   -0.02248   -3.07234
  2 Mo    0.00000   -0.00340    2.34969
  3 O     2.47223    0.00117   -0.41006
  4 O    -2.47223    0.00117   -0.41006
  5 O     0.00000   -0.01747    2.31772
  6 O     0.00000    0.00126   -3.03529
  7 Mo    0.00000   -0.18100   -0.17392
  8 Mo   -0.00000    0.05406   -0.16314
  9 O     2.62314    0.01877   -0.23536
 10 O    -2.62314    0.01877   -0.23536
 11 O     0.00000   -0.03232    2.20170
 12 O    -0.00000    0.01657    0.00897
 13 Mo    0.00000   -0.16403   -0.02999
 14 Mo    0.00000   -0.00338   -0.02045
 15 O    -0.01455    0.01652    0.03665
 16 O     0.01455    0.01652    0.03665
 17 O     0.00000   -0.05740    0.62551
 18 O     0.00000   -0.01426   -0.04434
 19 Mo   -0.00000    0.02287    0.05101
 20 Mo   -0.00000    0.02482   -1.47064
 21 O    -0.11351    0.15385    0.22346
 22 O     0.11351    0.15385    0.22346
 23 O    -0.00000    0.01758   -0.06835
 24 O     0.00000   -0.00283    0.76528
 25 Mo    0.00000   -0.00218   -3.10690
 26 Mo    0.00000   -0.00211    2.35963
 27 O     2.47629   -0.00055   -0.41132
 28 O    -2.47629   -0.00055   -0.41132
 29 O    -0.00000    0.00645    2.29895
 30 O     0.00000   -0.01768   -3.01362
 31 Mo   -0.00000    0.25906   -0.09217
 32 Mo    0.00000   -0.01241    0.02167
 33 O     2.61368   -0.03241   -0.25449
 34 O    -2.61368   -0.03241   -0.25449
 35 O    -0.00000    0.03261    2.21803
 36 O     0.00000   -0.04125    0.03645
 37 Mo   -0.00000    0.14221   -0.08945
 38 Mo    0.00000    0.00771   -0.02128
 39 O    -0.01051   -0.00900    0.03489
 40 O     0.01051   -0.00900    0.03489
 41 O    -0.00000    0.01411   -0.00544
 42 O     0.00000   -0.01715   -0.00860
 43 Mo    0.00000   -0.01340    0.08617
 44 Mo   -0.00000    0.24065   -0.42261
 45 O    -0.22993   -0.16712    0.19184
 46 O     0.22993   -0.16712    0.19184
 47 O     0.00000   -0.05866   -0.00053
 48 O     0.00000   -0.00204    0.75944
 49 Mo   -0.00000    0.01611   -3.09140
 50 Mo   -0.00000    0.00415    2.34166
 51 O     2.47081    0.00023   -0.41278
 52 O    -2.47081    0.00023   -0.41278
 53 O    -0.00000    0.01794    2.31125
 54 O    -0.00000    0.00615   -3.00991
 55 Mo    0.00000   -0.02938    0.12921
 56 Mo    0.00000   -0.01594   -0.04348
 57 O     2.60302    0.02523   -0.26553
 58 O    -2.60302    0.02523   -0.26553
 59 O     0.00000   -0.07547    2.43000
 60 O     0.00000    0.00314    0.01842
 61 Mo    0.00000   -0.00235   -0.00999
 62 Mo    0.00000    0.00238   -0.02151
 63 O     0.00134    0.00231    0.00145
 64 O    -0.00134    0.00231    0.00145
 65 O    -0.00000    0.07960   -0.09403
 66 O     0.00000   -0.00024    0.03125
 67 Mo   -0.00000    0.05049    0.04034
 68 Mo    0.00000   -0.05589    0.10085
 69 O     0.11953    0.09752   -0.14938
 70 O    -0.11953    0.09752   -0.14938
 71 O     0.00000   -0.03277   -0.03494
 72 N    -0.00000    0.37121    0.68112
 73 N     0.00000   -0.40668   -0.40889
 74 O     0.00000   -0.41030    0.46124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.372205   27.241959    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.183793   28.004985    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.340538   24.620609    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:42:47  -2.84   +inf  -637.481411    4      1      
iter:   2  01:45:07  -3.70  -3.36  -637.487074    3      1      
iter:   3  01:47:28  -4.13  -3.14  -637.490557    3      1      
iter:   4  01:49:47  -4.62  -3.18  -637.479798    2      1      
iter:   5  01:52:08  -4.80  -3.81  -637.479206    3      1      
iter:   6  01:54:26  -4.60  -3.84  -637.478944    3      1      
iter:   7  01:56:43  -4.81  -4.05  -637.478116    3      1      
iter:   8  01:58:57  -5.08  -3.91  -637.478458    3      1      
iter:   9  02:01:16  -5.42  -4.17  -637.478720    2      1      
iter:  10  02:03:36  -5.96  -4.10  -637.478226    3      1      
iter:  11  02:05:55  -6.42  -4.29  -637.478489    2      1      
iter:  12  02:08:15  -6.08  -4.44  -637.478472    3      1      
iter:  13  02:10:35  -6.68  -4.54  -637.478419    2      1      
iter:  14  02:12:49  -6.59  -4.66  -637.478410    3      1      
iter:  15  02:14:54  -6.98  -4.81  -637.478281    2      1      
iter:  16  02:17:09  -7.46  -4.74  -637.478516    2      1      

Converged after 16 iterations.

Dipole moment: (-59.239881, -42.748448, -0.345179) |e|*Ang

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

Kinetic:       +212.807269
Potential:     -424.873857
External:        +0.000000
XC:            -437.643516
Entropy (-ST):   -1.244844
Local:          +12.854011
--------------------------
Free energy:   -638.100938
Extrapolated:  -637.478516

Fermi level: -5.19017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06054    0.04773
  0   319     -5.00634    0.03050
  0   320     -5.00455    0.03003
  0   321     -4.98449    0.02519

  1   318     -5.30666    0.33877
  1   319     -5.28630    0.32151
  1   320     -5.26658    0.30322
  1   321     -5.20646    0.24028



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.77368
  1 Mo    0.00000   -0.02241   -3.07340
  2 Mo    0.00000   -0.00338    2.34793
  3 O     2.47120    0.00119   -0.41044
  4 O    -2.47120    0.00119   -0.41044
  5 O     0.00000   -0.01745    2.31683
  6 O     0.00000    0.00125   -3.03670
  7 Mo    0.00000   -0.18101   -0.17487
  8 Mo   -0.00000    0.05406   -0.16434
  9 O     2.62337    0.01876   -0.23575
 10 O    -2.62337    0.01876   -0.23575
 11 O     0.00000   -0.03225    2.20222
 12 O    -0.00000    0.01693    0.00948
 13 Mo    0.00000   -0.16433   -0.02980
 14 Mo    0.00000   -0.00336   -0.02029
 15 O    -0.01415    0.01653    0.03701
 16 O     0.01415    0.01653    0.03701
 17 O     0.00000   -0.05593    0.62602
 18 O     0.00000   -0.01419   -0.04406
 19 Mo   -0.00000    0.02219    0.05243
 20 Mo   -0.00000    0.02125   -1.46630
 21 O    -0.11384    0.15382    0.22339
 22 O     0.11384    0.15382    0.22339
 23 O    -0.00000    0.01745   -0.06597
 24 O     0.00000   -0.00282    0.76556
 25 Mo    0.00000   -0.00226   -3.10797
 26 Mo    0.00000   -0.00214    2.35785
 27 O     2.47524   -0.00053   -0.41171
 28 O    -2.47524   -0.00053   -0.41171
 29 O    -0.00000    0.00646    2.29810
 30 O     0.00000   -0.01759   -3.01512
 31 Mo   -0.00000    0.25906   -0.09309
 32 Mo    0.00000   -0.01233    0.02068
 33 O     2.61390   -0.03237   -0.25492
 34 O    -2.61390   -0.03237   -0.25492
 35 O    -0.00000    0.03261    2.21871
 36 O     0.00000   -0.04127    0.03688
 37 Mo   -0.00000    0.14045   -0.08978
 38 Mo    0.00000    0.00786   -0.02139
 39 O    -0.01015   -0.00889    0.03548
 40 O     0.01015   -0.00889    0.03548
 41 O    -0.00000    0.01628   -0.00285
 42 O     0.00000   -0.01694   -0.00839
 43 Mo    0.00000   -0.01224    0.08738
 44 Mo   -0.00000    0.24511   -0.47207
 45 O    -0.23184   -0.16686    0.19597
 46 O     0.23184   -0.16686    0.19597
 47 O     0.00000   -0.05994    0.00189
 48 O     0.00000   -0.00206    0.75973
 49 Mo   -0.00000    0.01612   -3.09249
 50 Mo   -0.00000    0.00415    2.33994
 51 O     2.46977    0.00020   -0.41316
 52 O    -2.46977    0.00020   -0.41316
 53 O    -0.00000    0.01790    2.31035
 54 O    -0.00000    0.00609   -3.01133
 55 Mo    0.00000   -0.02935    0.12828
 56 Mo    0.00000   -0.01604   -0.04454
 57 O     2.60322    0.02524   -0.26597
 58 O    -2.60322    0.02524   -0.26597
 59 O     0.00000   -0.07548    2.43066
 60 O     0.00000    0.00326    0.01873
 61 Mo    0.00000   -0.00238   -0.00865
 62 Mo    0.00000    0.00213   -0.02156
 63 O     0.00171    0.00222    0.00202
 64 O    -0.00171    0.00222    0.00202
 65 O    -0.00000    0.08095   -0.09416
 66 O     0.00000    0.00002    0.03150
 67 Mo   -0.00000    0.05208    0.04274
 68 Mo    0.00000   -0.06128    0.10195
 69 O     0.12703    0.10350   -0.15850
 70 O    -0.12703    0.10350   -0.15850
 71 O     0.00000   -0.03362   -0.03409
 72 N    -0.00000    0.81068    1.00085
 73 N     0.00000   -0.85759   -0.77907
 74 O     0.00000   -0.42238    0.52215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.352335   27.248265    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.170984   28.011390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.349919   24.618560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:16  -2.80   +inf  -637.491364    4      1      
iter:   2  02:37:38  -3.14  -2.80  -637.999389    3      1      
iter:   3  02:39:57  -3.43  -2.28  -637.492127    3      1      
iter:   4  02:42:17  -4.07  -2.93  -637.472514    3      1      
iter:   5  02:44:37  -4.36  -3.58  -637.469794    3      1      
iter:   6  02:46:58  -4.52  -3.77  -637.469105    3      1      
iter:   7  02:49:16  -4.60  -3.77  -637.468827    3      1      
iter:   8  02:51:36  -4.96  -4.02  -637.467973    3      1      
iter:   9  02:53:43  -5.06  -3.83  -637.468747    3      1      
iter:  10  02:56:04  -5.69  -4.30  -637.468501    2      1      
iter:  11  02:58:21  -6.07  -4.36  -637.468451    3      1      
iter:  12  03:00:40  -6.09  -4.50  -637.468589    3      1      
iter:  13  03:02:58  -6.55  -4.47  -637.468399    2      1      
iter:  14  03:05:15  -6.60  -4.33  -637.468576    2      1      
iter:  15  03:07:30  -6.74  -4.56  -637.468791    3      1      
iter:  16  03:09:45  -6.78  -4.47  -637.468479    2      1      
iter:  17  03:12:00  -7.27  -4.87  -637.468501    2      1      
iter:  18  03:14:16  -7.64  -5.12  -637.468523    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239834, -42.748863, -0.344102) |e|*Ang

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

Kinetic:       +212.103154
Potential:     -424.310164
External:        +0.000000
XC:            -437.490234
Entropy (-ST):   -1.245115
Local:          +12.851279
--------------------------
Free energy:   -638.091080
Extrapolated:  -637.468523

Fermi level: -5.18837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05925    0.04792
  0   319     -5.00452    0.03050
  0   320     -5.00283    0.03005
  0   321     -4.98275    0.02521

  1   318     -5.30465    0.33860
  1   319     -5.28472    0.32170
  1   320     -5.26433    0.30279
  1   321     -5.20511    0.24078



Forces in eV/Ang:
  0 O    -0.00000    0.00688    0.77368
  1 Mo    0.00000   -0.02235   -3.07273
  2 Mo    0.00000   -0.00338    2.34996
  3 O     2.47235    0.00119   -0.41026
  4 O    -2.47235    0.00119   -0.41026
  5 O     0.00000   -0.01745    2.31746
  6 O     0.00000    0.00124   -3.03567
  7 Mo    0.00000   -0.18095   -0.17411
  8 Mo   -0.00000    0.05403   -0.16362
  9 O     2.62337    0.01878   -0.23523
 10 O    -2.62337    0.01878   -0.23523
 11 O     0.00000   -0.03226    2.20191
 12 O    -0.00000    0.01739    0.00975
 13 Mo    0.00000   -0.16465   -0.02952
 14 Mo    0.00000   -0.00340   -0.01949
 15 O    -0.01440    0.01642    0.03718
 16 O     0.01440    0.01642    0.03718
 17 O     0.00000   -0.05444    0.62633
 18 O     0.00000   -0.01400   -0.04368
 19 Mo   -0.00000    0.02292    0.05128
 20 Mo   -0.00000    0.01666   -1.46828
 21 O    -0.11413    0.15339    0.22330
 22 O     0.11413    0.15339    0.22330
 23 O    -0.00000    0.01652   -0.06908
 24 O     0.00000   -0.00280    0.76560
 25 Mo    0.00000   -0.00231   -3.10729
 26 Mo    0.00000   -0.00213    2.35987
 27 O     2.47638   -0.00052   -0.41154
 28 O    -2.47638   -0.00052   -0.41154
 29 O    -0.00000    0.00647    2.29868
 30 O     0.00000   -0.01770   -3.01404
 31 Mo   -0.00000    0.25905   -0.09218
 32 Mo    0.00000   -0.01227    0.02147
 33 O     2.61390   -0.03238   -0.25439
 34 O    -2.61390   -0.03238   -0.25439
 35 O    -0.00000    0.03251    2.21872
 36 O     0.00000   -0.04131    0.03691
 37 Mo   -0.00000    0.13883   -0.08994
 38 Mo    0.00000    0.00775   -0.01994
 39 O    -0.01059   -0.00885    0.03552
 40 O     0.01059   -0.00885    0.03552
 41 O    -0.00000    0.01819   -0.00096
 42 O     0.00000   -0.01726   -0.00916
 43 Mo    0.00000   -0.01290    0.08440
 44 Mo   -0.00000    0.25862   -0.51502
 45 O    -0.23307   -0.16630    0.19873
 46 O     0.23307   -0.16630    0.19873
 47 O     0.00000   -0.06071   -0.00107
 48 O     0.00000   -0.00207    0.75978
 49 Mo   -0.00000    0.01611   -3.09186
 50 Mo   -0.00000    0.00413    2.34193
 51 O     2.47090    0.00019   -0.41298
 52 O    -2.47090    0.00019   -0.41298
 53 O    -0.00000    0.01788    2.31097
 54 O    -0.00000    0.00617   -3.01026
 55 Mo    0.00000   -0.02939    0.12902
 56 Mo    0.00000   -0.01609   -0.04385
 57 O     2.60324    0.02525   -0.26544
 58 O    -2.60324    0.02525   -0.26544
 59 O     0.00000   -0.07543    2.43071
 60 O     0.00000    0.00328    0.01889
 61 Mo    0.00000   -0.00241   -0.00718
 62 Mo    0.00000    0.00242   -0.02056
 63 O     0.00127    0.00236    0.00184
 64 O    -0.00127    0.00236    0.00184
 65 O    -0.00000    0.08227   -0.09471
 66 O     0.00000    0.00051    0.03115
 67 Mo   -0.00000    0.05461    0.04069
 68 Mo    0.00000   -0.06702    0.09885
 69 O     0.13423    0.10921   -0.16679
 70 O    -0.13423    0.10921   -0.16679
 71 O     0.00000   -0.03418   -0.03766
 72 N    -0.00000    1.24221    1.46836
 73 N     0.00000   -1.36111   -1.27372
 74 O     0.00000   -0.42515    0.54821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.331193   27.254627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.157696   28.017643    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.359258   24.616442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:33:24  -2.78   +inf  -637.479499    4      1      
iter:   2  03:35:42  -3.29  -2.97  -637.712955    3      1      
iter:   3  03:38:01  -3.70  -2.37  -637.473921    3      1      
iter:   4  03:40:18  -4.10  -3.00  -637.456514    3      1      
iter:   5  03:42:29  -4.56  -3.73  -637.454981    3      1      
iter:   6  03:44:43  -4.49  -3.79  -637.454364    3      1      
iter:   7  03:46:58  -4.65  -3.97  -637.453501    3      1      
iter:   8  03:49:15  -4.86  -3.86  -637.454964    3      1      
iter:   9  03:51:32  -5.18  -3.74  -637.453372    3      1      
iter:  10  03:53:49  -5.52  -3.95  -637.453392    2      1      
iter:  11  03:56:02  -6.22  -4.27  -637.453675    3      1      
iter:  12  03:58:18  -6.08  -4.24  -637.453409    3      1      
iter:  13  04:00:37  -6.26  -4.52  -637.453456    3      1      
iter:  14  04:02:52  -6.38  -4.54  -637.453511    3      1      
iter:  15  04:05:00  -6.69  -4.62  -637.453173    2      1      
iter:  16  04:07:13  -6.85  -4.27  -637.453546    2      1      
iter:  17  04:09:26  -7.07  -4.65  -637.453433    2      1      
iter:  18  04:11:40  -7.19  -4.74  -637.453428    2      1      
iter:  19  04:13:56  -7.42  -4.99  -637.453418    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239872, -42.749497, -0.341442) |e|*Ang

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

Kinetic:       +211.274579
Potential:     -423.637018
External:        +0.000000
XC:            -437.316871
Entropy (-ST):   -1.245160
Local:          +12.848472
--------------------------
Free energy:   -638.075997
Extrapolated:  -637.453418

Fermi level: -5.18600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05688    0.04792
  0   319     -5.00208    0.03048
  0   320     -5.00079    0.03014
  0   321     -4.98059    0.02525

  1   318     -5.30223    0.33855
  1   319     -5.28230    0.32165
  1   320     -5.26193    0.30275
  1   321     -5.20271    0.24075



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77323
  1 Mo    0.00000   -0.02228   -3.07260
  2 Mo    0.00000   -0.00339    2.34936
  3 O     2.47244    0.00120   -0.41022
  4 O    -2.47244    0.00120   -0.41022
  5 O     0.00000   -0.01745    2.31788
  6 O     0.00000    0.00123   -3.03503
  7 Mo    0.00000   -0.18091   -0.17389
  8 Mo   -0.00000    0.05401   -0.16359
  9 O     2.62323    0.01881   -0.23518
 10 O    -2.62323    0.01881   -0.23518
 11 O     0.00000   -0.03225    2.20163
 12 O    -0.00000    0.01783    0.00985
 13 Mo    0.00000   -0.16510   -0.02977
 14 Mo    0.00000   -0.00350   -0.01920
 15 O    -0.01450    0.01637    0.03700
 16 O     0.01450    0.01637    0.03700
 17 O     0.00000   -0.05300    0.62578
 18 O     0.00000   -0.01388   -0.04380
 19 Mo   -0.00000    0.02317    0.05150
 20 Mo   -0.00000    0.01309   -1.46374
 21 O    -0.11406    0.15315    0.22349
 22 O     0.11406    0.15315    0.22349
 23 O    -0.00000    0.01647   -0.06791
 24 O     0.00000   -0.00279    0.76518
 25 Mo    0.00000   -0.00238   -3.10713
 26 Mo    0.00000   -0.00214    2.35927
 27 O     2.47650   -0.00054   -0.41150
 28 O    -2.47650   -0.00054   -0.41150
 29 O    -0.00000    0.00648    2.29911
 30 O     0.00000   -0.01771   -3.01337
 31 Mo   -0.00000    0.25904   -0.09191
 32 Mo    0.00000   -0.01219    0.02160
 33 O     2.61374   -0.03239   -0.25435
 34 O    -2.61374   -0.03239   -0.25435
 35 O    -0.00000    0.03257    2.21842
 36 O     0.00000   -0.04126    0.03693
 37 Mo   -0.00000    0.13703   -0.09069
 38 Mo    0.00000    0.00782   -0.01994
 39 O    -0.01067   -0.00880    0.03546
 40 O     0.01067   -0.00880    0.03546
 41 O    -0.00000    0.02035    0.00104
 42 O     0.00000   -0.01731   -0.00944
 43 Mo    0.00000   -0.01283    0.08421
 44 Mo   -0.00000    0.26259   -0.55862
 45 O    -0.23475   -0.16574    0.20259
 46 O     0.23475   -0.16574    0.20259
 47 O     0.00000   -0.06232    0.00062
 48 O     0.00000   -0.00207    0.75938
 49 Mo   -0.00000    0.01612   -3.09178
 50 Mo   -0.00000    0.00414    2.34132
 51 O     2.47101    0.00021   -0.41294
 52 O    -2.47101    0.00021   -0.41294
 53 O    -0.00000    0.01787    2.31132
 54 O    -0.00000    0.00618   -3.00962
 55 Mo    0.00000   -0.02941    0.12927
 56 Mo    0.00000   -0.01617   -0.04368
 57 O     2.60317    0.02527   -0.26539
 58 O    -2.60317    0.02527   -0.26539
 59 O     0.00000   -0.07546    2.43051
 60 O     0.00000    0.00325    0.01889
 61 Mo    0.00000   -0.00223   -0.00633
 62 Mo    0.00000    0.00248   -0.02053
 63 O     0.00125    0.00243    0.00166
 64 O    -0.00125    0.00243    0.00166
 65 O    -0.00000    0.08355   -0.09583
 66 O     0.00000    0.00092    0.03072
 67 Mo   -0.00000    0.05674    0.04148
 68 Mo    0.00000   -0.07166    0.09936
 69 O     0.14211    0.11507   -0.17581
 70 O    -0.14211    0.11507   -0.17581
 71 O     0.00000   -0.03488   -0.03736
 72 N    -0.00000    1.86641    1.93539
 73 N     0.00000   -1.92933   -1.76640
 74 O     0.00000   -0.44075    0.59405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.309914   27.260007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.143738   28.024031    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.367625   24.614331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:27:25  -2.78   +inf  -637.452322    4      1      
iter:   2  04:29:46  -3.40  -3.04  -637.579875    3      1      
iter:   3  04:32:04  -3.82  -2.50  -637.453246    3      1      
iter:   4  04:34:25  -4.24  -3.04  -637.436835    3      1      
iter:   5  04:36:46  -4.60  -3.72  -637.435095    3      1      
iter:   6  04:39:06  -4.51  -3.76  -637.434474    3      1      
iter:   7  04:41:17  -4.69  -3.96  -637.433532    3      1      
iter:   8  04:43:36  -4.86  -3.83  -637.434180    3      1      
iter:   9  04:45:59  -5.27  -3.97  -637.433379    3      1      
iter:  10  04:48:19  -5.50  -3.92  -637.433469    2      1      
iter:  11  04:50:37  -5.92  -4.29  -637.433536    3      1      
iter:  12  04:52:58  -6.00  -4.35  -637.433342    3      1      
iter:  13  04:55:16  -6.47  -4.48  -637.433525    2      1      
iter:  14  04:57:38  -6.55  -4.51  -637.433419    3      1      
iter:  15  04:59:51  -6.58  -4.67  -637.433734    2      1      
iter:  16  05:02:05  -6.97  -4.40  -637.433347    2      1      
iter:  17  05:04:18  -7.17  -4.48  -637.433421    2      1      
iter:  18  05:06:25  -7.59  -5.10  -637.433446    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239839, -42.749980, -0.339608) |e|*Ang

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

Kinetic:       +210.502968
Potential:     -423.015910
External:        +0.000000
XC:            -437.143971
Entropy (-ST):   -1.245153
Local:          +12.846044
--------------------------
Free energy:   -638.056022
Extrapolated:  -637.433446

Fermi level: -5.18391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05481    0.04793
  0   319     -4.99998    0.03048
  0   320     -4.99881    0.03017
  0   321     -4.97861    0.02528

  1   318     -5.30011    0.33854
  1   319     -5.28026    0.32170
  1   320     -5.25974    0.30266
  1   321     -5.20067    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77366
  1 Mo    0.00000   -0.02221   -3.07173
  2 Mo    0.00000   -0.00338    2.35069
  3 O     2.47253    0.00121   -0.40979
  4 O    -2.47253    0.00121   -0.40979
  5 O     0.00000   -0.01744    2.31774
  6 O     0.00000    0.00123   -3.03530
  7 Mo    0.00000   -0.18087   -0.17404
  8 Mo   -0.00000    0.05398   -0.16373
  9 O     2.62338    0.01883   -0.23524
 10 O    -2.62338    0.01883   -0.23524
 11 O     0.00000   -0.03221    2.20166
 12 O    -0.00000    0.01811    0.00993
 13 Mo    0.00000   -0.16536   -0.02961
 14 Mo    0.00000   -0.00353   -0.01907
 15 O    -0.01443    0.01631    0.03713
 16 O     0.01443    0.01631    0.03713
 17 O     0.00000   -0.05181    0.62674
 18 O     0.00000   -0.01382   -0.04397
 19 Mo   -0.00000    0.02244    0.05044
 20 Mo   -0.00000    0.00957   -1.46586
 21 O    -0.11421    0.15318    0.22206
 22 O     0.11421    0.15318    0.22206
 23 O    -0.00000    0.01574   -0.06856
 24 O     0.00000   -0.00278    0.76565
 25 Mo    0.00000   -0.00244   -3.10625
 26 Mo    0.00000   -0.00214    2.36062
 27 O     2.47658   -0.00053   -0.41108
 28 O    -2.47658   -0.00053   -0.41108
 29 O    -0.00000    0.00648    2.29898
 30 O     0.00000   -0.01770   -3.01364
 31 Mo   -0.00000    0.25900   -0.09199
 32 Mo    0.00000   -0.01212    0.02153
 33 O     2.61389   -0.03238   -0.25442
 34 O    -2.61389   -0.03238   -0.25442
 35 O    -0.00000    0.03251    2.21835
 36 O     0.00000   -0.04126    0.03697
 37 Mo   -0.00000    0.13561   -0.09079
 38 Mo    0.00000    0.00785   -0.01920
 39 O    -0.01073   -0.00877    0.03558
 40 O     0.01073   -0.00877    0.03558
 41 O    -0.00000    0.02210    0.00263
 42 O     0.00000   -0.01742   -0.00990
 43 Mo    0.00000   -0.01177    0.08223
 44 Mo   -0.00000    0.27003   -0.60689
 45 O    -0.23569   -0.16557    0.20423
 46 O     0.23569   -0.16557    0.20423
 47 O     0.00000   -0.06311   -0.00049
 48 O     0.00000   -0.00207    0.75985
 49 Mo   -0.00000    0.01612   -3.09093
 50 Mo   -0.00000    0.00412    2.34265
 51 O     2.47109    0.00019   -0.41251
 52 O    -2.47109    0.00019   -0.41251
 53 O    -0.00000    0.01785    2.31116
 54 O    -0.00000    0.00615   -3.00986
 55 Mo    0.00000   -0.02940    0.12904
 56 Mo    0.00000   -0.01622   -0.04379
 57 O     2.60334    0.02528   -0.26547
 58 O    -2.60334    0.02528   -0.26547
 59 O     0.00000   -0.07545    2.43057
 60 O     0.00000    0.00334    0.01891
 61 Mo    0.00000   -0.00225   -0.00491
 62 Mo    0.00000    0.00253   -0.02005
 63 O     0.00128    0.00250    0.00167
 64 O    -0.00128    0.00250    0.00167
 65 O    -0.00000    0.08487   -0.09603
 66 O     0.00000    0.00131    0.03053
 67 Mo   -0.00000    0.05827    0.04069
 68 Mo    0.00000   -0.07732    0.09628
 69 O     0.14880    0.12045   -0.18461
 70 O    -0.14880    0.12045   -0.18461
 71 O     0.00000   -0.03533   -0.03948
 72 N    -0.00000    2.33361    2.36268
 73 N     0.00000   -2.40904   -2.25926
 74 O     0.00000   -0.44002    0.65701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.287877   27.264900    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.129704   28.030730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.375377   24.612381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:09  -2.76   +inf  -637.452842    4      1      
iter:   2  05:24:27  -3.08  -2.83  -637.973802    3      1      
iter:   3  05:26:46  -3.51  -2.21  -637.433241    3      1      
iter:   4  05:28:55  -3.87  -2.91  -637.409488    3      1      
iter:   5  05:31:12  -4.39  -3.65  -637.407546    3      1      
iter:   6  05:33:29  -4.39  -3.74  -637.406473    3      1      
iter:   7  05:35:48  -4.54  -3.90  -637.405386    3      1      
iter:   8  05:38:05  -4.75  -3.80  -637.407461    3      1      
iter:   9  05:40:24  -4.95  -3.62  -637.404928    3      1      
iter:  10  05:42:42  -5.38  -3.84  -637.404904    3      1      
iter:  11  05:44:51  -6.08  -4.17  -637.405191    3      1      
iter:  12  05:47:00  -6.04  -4.19  -637.404958    3      1      
iter:  13  05:49:16  -6.05  -4.42  -637.404957    3      1      
iter:  14  05:51:33  -6.25  -4.46  -637.405037    3      1      
iter:  15  05:53:49  -6.40  -4.53  -637.404697    3      1      
iter:  16  05:56:04  -6.64  -4.32  -637.405066    2      1      
iter:  17  05:58:20  -6.94  -4.56  -637.404958    2      1      
iter:  18  06:00:35  -7.10  -4.63  -637.404937    2      1      
iter:  19  06:02:49  -7.36  -4.87  -637.404924    2      1      
iter:  20  06:05:03  -7.38  -4.95  -637.404906    2      1      
iter:  21  06:07:19  -7.66  -5.13  -637.405010    2      1      

Converged after 21 iterations.

Dipole moment: (-59.239895, -42.750498, -0.335729) |e|*Ang

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

Kinetic:       +209.487708
Potential:     -422.181928
External:        +0.000000
XC:            -436.930497
Entropy (-ST):   -1.244981
Local:          +12.842196
--------------------------
Free energy:   -638.027501
Extrapolated:  -637.405010

Fermi level: -5.18090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05147    0.04781
  0   319     -4.99687    0.03045
  0   320     -4.99619    0.03027
  0   321     -4.97580    0.02532

  1   318     -5.29721    0.33862
  1   319     -5.27711    0.32158
  1   320     -5.25697    0.30290
  1   321     -5.19733    0.24044



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77326
  1 Mo    0.00000   -0.02216   -3.07353
  2 Mo    0.00000   -0.00339    2.34772
  3 O     2.47170    0.00121   -0.41080
  4 O    -2.47170    0.00121   -0.41080
  5 O     0.00000   -0.01742    2.31758
  6 O     0.00000    0.00122   -3.03575
  7 Mo    0.00000   -0.18093   -0.17443
  8 Mo   -0.00000    0.05397   -0.16444
  9 O     2.62336    0.01883   -0.23536
 10 O    -2.62336    0.01883   -0.23536
 11 O     0.00000   -0.03217    2.20178
 12 O    -0.00000    0.01844    0.01027
 13 Mo    0.00000   -0.16555   -0.03028
 14 Mo    0.00000   -0.00358   -0.01950
 15 O    -0.01426    0.01638    0.03683
 16 O     0.01426    0.01638    0.03683
 17 O     0.00000   -0.05048    0.62532
 18 O     0.00000   -0.01379   -0.04443
 19 Mo   -0.00000    0.02186    0.05317
 20 Mo    0.00000    0.00673   -1.45888
 21 O    -0.11429    0.15303    0.22434
 22 O     0.11429    0.15303    0.22434
 23 O    -0.00000    0.01575   -0.06573
 24 O     0.00000   -0.00278    0.76527
 25 Mo    0.00000   -0.00251   -3.10804
 26 Mo    0.00000   -0.00215    2.35763
 27 O     2.47577   -0.00054   -0.41209
 28 O    -2.47577   -0.00054   -0.41209
 29 O    -0.00000    0.00648    2.29884
 30 O     0.00000   -0.01766   -3.01411
 31 Mo   -0.00000    0.25905   -0.09239
 32 Mo    0.00000   -0.01204    0.02099
 33 O     2.61387   -0.03237   -0.25455
 34 O    -2.61387   -0.03237   -0.25455
 35 O    -0.00000    0.03255    2.21858
 36 O     0.00000   -0.04127    0.03722
 37 Mo   -0.00000    0.13394   -0.09178
 38 Mo    0.00000    0.00799   -0.02004
 39 O    -0.01053   -0.00872    0.03558
 40 O     0.01053   -0.00872    0.03558
 41 O    -0.00000    0.02382    0.00474
 42 O     0.00000   -0.01697   -0.00978
 43 Mo    0.00000   -0.01100    0.08459
 44 Mo   -0.00000    0.27130   -0.64652
 45 O    -0.23753   -0.16528    0.20954
 46 O     0.23753   -0.16528    0.20954
 47 O     0.00000   -0.06383    0.00235
 48 O     0.00000   -0.00209    0.75950
 49 Mo   -0.00000    0.01613   -3.09275
 50 Mo   -0.00000    0.00414    2.33969
 51 O     2.47027    0.00021   -0.41352
 52 O    -2.47027    0.00021   -0.41352
 53 O    -0.00000    0.01783    2.31099
 54 O    -0.00000    0.00612   -3.01032
 55 Mo    0.00000   -0.02938    0.12869
 56 Mo    0.00000   -0.01631   -0.04436
 57 O     2.60332    0.02530   -0.26561
 58 O    -2.60332    0.02530   -0.26561
 59 O     0.00000   -0.07547    2.43080
 60 O     0.00000    0.00341    0.01901
 61 Mo    0.00000   -0.00207   -0.00461
 62 Mo    0.00000    0.00238   -0.02079
 63 O     0.00154    0.00240    0.00172
 64 O    -0.00154    0.00240    0.00172
 65 O    -0.00000    0.08582   -0.09788
 66 O     0.00000    0.00132    0.03067
 67 Mo   -0.00000    0.05988    0.04345
 68 Mo    0.00000   -0.08090    0.10053
 69 O     0.15610    0.12545   -0.19085
 70 O    -0.15610    0.12545   -0.19085
 71 O     0.00000   -0.03663   -0.03796
 72 N    -0.00000    2.95774    2.92611
 73 N     0.00000   -3.03621   -2.79762
 74 O     0.00000   -0.44203    0.73885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.265675   27.269797    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.115662   28.037141    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.382898   24.610741    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:44  -2.77   +inf  -637.389683    4      1      
iter:   2  06:19:04  -3.41  -2.88  -637.431571    4      1      
iter:   3  06:21:23  -3.94  -2.73  -637.380156    3      1      
iter:   4  06:23:40  -4.35  -3.04  -637.377919    3      1      
iter:   5  06:25:58  -4.58  -3.40  -637.372409    3      1      
iter:   6  06:28:14  -4.48  -3.63  -637.371773    3      1      
iter:   7  06:30:29  -4.68  -3.90  -637.370741    3      1      
iter:   8  06:32:46  -4.87  -3.77  -637.370781    3      1      
iter:   9  06:35:03  -5.09  -4.04  -637.370527    3      1      
iter:  10  06:37:22  -5.61  -4.19  -637.370305    3      1      
iter:  11  06:39:40  -5.80  -4.12  -637.370722    3      1      
iter:  12  06:41:59  -5.87  -4.24  -637.370337    3      1      
iter:  13  06:44:17  -6.44  -4.41  -637.370461    2      1      
iter:  14  06:46:33  -6.37  -4.50  -637.370393    3      1      
iter:  15  06:48:52  -6.76  -4.72  -637.370381    2      1      
iter:  16  06:51:11  -6.84  -4.80  -637.370481    2      1      
iter:  17  06:53:25  -7.14  -4.61  -637.370345    2      1      
iter:  18  06:55:40  -7.52  -4.90  -637.370441    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239868, -42.750751, -0.336565) |e|*Ang

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

Kinetic:       +208.597824
Potential:     -421.462279
External:        +0.000000
XC:            -436.725965
Entropy (-ST):   -1.245103
Local:          +12.842531
--------------------------
Free energy:   -637.992993
Extrapolated:  -637.370441

Fermi level: -5.18137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05220    0.04791
  0   319     -4.99732    0.03044
  0   320     -4.99678    0.03030
  0   321     -4.97634    0.02534

  1   318     -5.29759    0.33855
  1   319     -5.27772    0.32170
  1   320     -5.25719    0.30265
  1   321     -5.19802    0.24068



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.77328
  1 Mo    0.00000   -0.02210   -3.07271
  2 Mo    0.00000   -0.00338    2.34976
  3 O     2.47225    0.00121   -0.41001
  4 O    -2.47225    0.00121   -0.41001
  5 O     0.00000   -0.01741    2.31764
  6 O     0.00000    0.00123   -3.03580
  7 Mo    0.00000   -0.18089   -0.17416
  8 Mo   -0.00000    0.05394   -0.16414
  9 O     2.62343    0.01885   -0.23509
 10 O    -2.62343    0.01885   -0.23509
 11 O     0.00000   -0.03216    2.20173
 12 O    -0.00000    0.01877    0.01045
 13 Mo    0.00000   -0.16594   -0.02980
 14 Mo    0.00000   -0.00363   -0.01887
 15 O    -0.01436    0.01628    0.03713
 16 O     0.01436    0.01628    0.03713
 17 O     0.00000   -0.04955    0.62704
 18 O     0.00000   -0.01363   -0.04356
 19 Mo   -0.00000    0.02258    0.05152
 20 Mo    0.00000    0.00330   -1.46132
 21 O    -0.11405    0.15289    0.22193
 22 O     0.11405    0.15289    0.22193
 23 O    -0.00000    0.01505   -0.06733
 24 O     0.00000   -0.00277    0.76532
 25 Mo    0.00000   -0.00256   -3.10723
 26 Mo    0.00000   -0.00215    2.35970
 27 O     2.47632   -0.00053   -0.41131
 28 O    -2.47632   -0.00053   -0.41131
 29 O    -0.00000    0.00649    2.29889
 30 O     0.00000   -0.01770   -3.01411
 31 Mo   -0.00000    0.25904   -0.09203
 32 Mo    0.00000   -0.01197    0.02139
 33 O     2.61395   -0.03237   -0.25429
 34 O    -2.61395   -0.03237   -0.25429
 35 O    -0.00000    0.03251    2.21868
 36 O     0.00000   -0.04123    0.03732
 37 Mo   -0.00000    0.13249   -0.09172
 38 Mo    0.00000    0.00793   -0.01909
 39 O    -0.01077   -0.00868    0.03580
 40 O     0.01077   -0.00868    0.03580
 41 O    -0.00000    0.02534    0.00702
 42 O     0.00000   -0.01722   -0.01003
 43 Mo    0.00000   -0.01157    0.08198
 44 Mo   -0.00000    0.27907   -0.67570
 45 O    -0.23810   -0.16485    0.20971
 46 O     0.23810   -0.16485    0.20971
 47 O     0.00000   -0.06443    0.00061
 48 O     0.00000   -0.00209    0.75956
 49 Mo   -0.00000    0.01613   -3.09198
 50 Mo   -0.00000    0.00413    2.34173
 51 O     2.47082    0.00020   -0.41273
 52 O    -2.47082    0.00020   -0.41273
 53 O    -0.00000    0.01781    2.31100
 54 O    -0.00000    0.00614   -3.01033
 55 Mo    0.00000   -0.02940    0.12892
 56 Mo    0.00000   -0.01636   -0.04404
 57 O     2.60345    0.02531   -0.26534
 58 O    -2.60345    0.02531   -0.26534
 59 O     0.00000   -0.07545    2.43097
 60 O     0.00000    0.00337    0.01920
 61 Mo    0.00000   -0.00180   -0.00323
 62 Mo    0.00000    0.00259   -0.02006
 63 O     0.00140    0.00251    0.00177
 64 O    -0.00140    0.00251    0.00177
 65 O    -0.00000    0.08716   -0.09726
 66 O     0.00000    0.00171    0.03079
 67 Mo   -0.00000    0.06155    0.04240
 68 Mo    0.00000   -0.08550    0.09609
 69 O     0.16227    0.13019   -0.19971
 70 O    -0.16227    0.13019   -0.19971
 71 O     0.00000   -0.03710   -0.04051
 72 N    -0.00000    3.64580    3.39466
 73 N     0.00000   -3.63333   -3.27587
 74 O     0.00000   -0.46657    0.79772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.248060   27.272178    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.103809   28.043145    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.387646   24.608969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:11:21  -2.95   +inf  -637.362267    4      1      
iter:   2  07:13:40  -3.35  -2.94  -637.538315    4      1      
iter:   3  07:15:59  -3.71  -2.43  -637.372595    3      1      
iter:   4  07:18:18  -4.15  -2.88  -637.336377    3      1      
iter:   5  07:20:36  -4.56  -3.70  -637.334705    3      1      
iter:   6  07:22:50  -4.58  -3.78  -637.333963    3      1      
iter:   7  07:25:04  -4.66  -3.94  -637.332901    3      1      
iter:   8  07:27:20  -4.73  -3.84  -637.336900    3      1      
iter:   9  07:29:36  -5.09  -3.43  -637.332610    3      1      
iter:  10  07:31:50  -5.34  -3.89  -637.332549    3      1      
iter:  11  07:34:06  -6.05  -4.25  -637.332740    3      1      
iter:  12  07:36:23  -6.07  -4.28  -637.332546    3      1      
iter:  13  07:38:40  -6.25  -4.50  -637.332596    3      1      
iter:  14  07:40:58  -6.26  -4.49  -637.332522    3      1      
iter:  15  07:43:15  -6.50  -4.65  -637.332505    3      1      
iter:  16  07:45:31  -6.68  -4.74  -637.332918    2      1      
iter:  17  07:47:45  -6.96  -4.24  -637.332506    2      1      
iter:  18  07:50:00  -7.46  -4.92  -637.332549    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239893, -42.750918, -0.334264) |e|*Ang

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

Kinetic:       +207.803206
Potential:     -420.811824
External:        +0.000000
XC:            -436.542806
Entropy (-ST):   -1.245165
Local:          +12.841458
--------------------------
Free energy:   -637.955132
Extrapolated:  -637.332549

Fermi level: -5.17901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04986    0.04791
  0   319     -4.99496    0.03044
  0   320     -4.99452    0.03033
  0   321     -4.97406    0.02536

  1   318     -5.29515    0.33849
  1   319     -5.27533    0.32168
  1   320     -5.25475    0.30257
  1   321     -5.19570    0.24073



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77340
  1 Mo    0.00000   -0.02206   -3.07164
  2 Mo    0.00000   -0.00338    2.35064
  3 O     2.47243    0.00122   -0.40968
  4 O    -2.47243    0.00122   -0.40968
  5 O     0.00000   -0.01742    2.31775
  6 O     0.00000    0.00122   -3.03553
  7 Mo    0.00000   -0.18084   -0.17419
  8 Mo   -0.00000    0.05394   -0.16437
  9 O     2.62345    0.01886   -0.23508
 10 O    -2.62345    0.01886   -0.23508
 11 O     0.00000   -0.03214    2.20193
 12 O    -0.00000    0.01899    0.01088
 13 Mo    0.00000   -0.16610   -0.02930
 14 Mo    0.00000   -0.00365   -0.01828
 15 O    -0.01432    0.01622    0.03760
 16 O     0.01432    0.01622    0.03760
 17 O     0.00000   -0.04892    0.62742
 18 O     0.00000   -0.01360   -0.04355
 19 Mo   -0.00000    0.02227    0.05025
 20 Mo    0.00000    0.00131   -1.46060
 21 O    -0.11436    0.15283    0.22137
 22 O     0.11436    0.15283    0.22137
 23 O    -0.00000    0.01514   -0.06659
 24 O     0.00000   -0.00275    0.76546
 25 Mo    0.00000   -0.00260   -3.10613
 26 Mo    0.00000   -0.00215    2.36056
 27 O     2.47649   -0.00053   -0.41099
 28 O    -2.47649   -0.00053   -0.41099
 29 O    -0.00000    0.00650    2.29900
 30 O     0.00000   -0.01772   -3.01382
 31 Mo   -0.00000    0.25901   -0.09201
 32 Mo    0.00000   -0.01194    0.02123
 33 O     2.61395   -0.03238   -0.25428
 34 O    -2.61395   -0.03238   -0.25428
 35 O    -0.00000    0.03250    2.21899
 36 O     0.00000   -0.04124    0.03764
 37 Mo   -0.00000    0.13171   -0.09141
 38 Mo    0.00000    0.00795   -0.01840
 39 O    -0.01082   -0.00865    0.03622
 40 O     0.01082   -0.00865    0.03622
 41 O    -0.00000    0.02641    0.00782
 42 O     0.00000   -0.01739   -0.01017
 43 Mo    0.00000   -0.01109    0.08059
 44 Mo   -0.00000    0.27610   -0.73071
 45 O    -0.23871   -0.16514    0.21102
 46 O     0.23871   -0.16514    0.21102
 47 O     0.00000   -0.06547    0.00158
 48 O     0.00000   -0.00209    0.75970
 49 Mo   -0.00000    0.01614   -3.09091
 50 Mo   -0.00000    0.00412    2.34260
 51 O     2.47098    0.00020   -0.41240
 52 O    -2.47098    0.00020   -0.41240
 53 O    -0.00000    0.01780    2.31109
 54 O    -0.00000    0.00615   -3.01006
 55 Mo    0.00000   -0.02941    0.12888
 56 Mo    0.00000   -0.01639   -0.04422
 57 O     2.60348    0.02532   -0.26534
 58 O    -2.60348    0.02532   -0.26534
 59 O     0.00000   -0.07546    2.43132
 60 O     0.00000    0.00338    0.01958
 61 Mo    0.00000   -0.00185   -0.00209
 62 Mo    0.00000    0.00263   -0.01943
 63 O     0.00135    0.00258    0.00210
 64 O    -0.00135    0.00258    0.00210
 65 O    -0.00000    0.08790   -0.09721
 66 O     0.00000    0.00205    0.03056
 67 Mo   -0.00000    0.06287    0.04130
 68 Mo    0.00000   -0.08775    0.09476
 69 O     0.16673    0.13384   -0.20509
 70 O    -0.16673    0.13384   -0.20509
 71 O     0.00000   -0.03725   -0.04028
 72 N    -0.00000    4.04941    3.83794
 73 N     0.00000   -4.14068   -3.80472
 74 O     0.00000   -0.47376    0.87266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.231624   27.274060    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.092495   28.049128    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.391613   24.607154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:05:39  -3.02   +inf  -637.319773    4      1      
iter:   2  08:07:54  -3.37  -2.96  -637.526882    4      1      
iter:   3  08:10:10  -3.72  -2.40  -637.318320    3      1      
iter:   4  08:12:23  -4.13  -2.96  -637.295975    3      1      
iter:   5  08:14:38  -4.59  -3.72  -637.294322    3      1      
iter:   6  08:16:54  -4.61  -3.80  -637.293515    3      1      
iter:   7  08:19:07  -4.68  -3.96  -637.292494    3      1      
iter:   8  08:21:23  -4.83  -3.84  -637.294481    3      1      
iter:   9  08:23:38  -5.19  -3.63  -637.292228    3      1      
iter:  10  08:25:52  -5.44  -3.91  -637.292225    3      1      
iter:  11  08:28:08  -6.16  -4.27  -637.292419    3      1      
iter:  12  08:30:24  -6.14  -4.29  -637.292210    3      1      
iter:  13  08:32:39  -6.26  -4.52  -637.292276    3      1      
iter:  14  08:34:55  -6.33  -4.50  -637.292185    3      1      
iter:  15  08:37:08  -6.43  -4.64  -637.292458    3      1      
iter:  16  08:39:22  -6.89  -4.41  -637.292108    2      1      
iter:  17  08:41:34  -7.09  -4.54  -637.292202    2      1      
iter:  18  08:43:47  -7.31  -4.96  -637.292230    2      1      
iter:  19  08:46:02  -7.68  -5.06  -637.292218    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239897, -42.750984, -0.331480) |e|*Ang

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

Kinetic:       +207.071751
Potential:     -420.208171
External:        +0.000000
XC:            -436.371328
Entropy (-ST):   -1.245184
Local:          +12.838123
--------------------------
Free energy:   -637.914810
Extrapolated:  -637.292218

Fermi level: -5.17631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04721    0.04793
  0   319     -4.99224    0.03044
  0   320     -4.99195    0.03036
  0   321     -4.97141    0.02537

  1   318     -5.29241    0.33845
  1   319     -5.27261    0.32166
  1   320     -5.25201    0.30254
  1   321     -5.19304    0.24077



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77311
  1 Mo    0.00000   -0.02204   -3.07179
  2 Mo    0.00000   -0.00339    2.35020
  3 O     2.47260    0.00122   -0.40992
  4 O    -2.47260    0.00122   -0.40992
  5 O     0.00000   -0.01741    2.31793
  6 O     0.00000    0.00120   -3.03501
  7 Mo    0.00000   -0.18084   -0.17409
  8 Mo   -0.00000    0.05394   -0.16426
  9 O     2.62329    0.01887   -0.23514
 10 O    -2.62329    0.01887   -0.23514
 11 O     0.00000   -0.03214    2.20138
 12 O    -0.00000    0.01914    0.01054
 13 Mo    0.00000   -0.16617   -0.02997
 14 Mo    0.00000   -0.00367   -0.01878
 15 O    -0.01443    0.01626    0.03706
 16 O     0.01443    0.01626    0.03706
 17 O     0.00000   -0.04822    0.62629
 18 O     0.00000   -0.01356   -0.04413
 19 Mo   -0.00000    0.02199    0.05067
 20 Mo    0.00000   -0.00033   -1.45896
 21 O    -0.11430    0.15270    0.22239
 22 O     0.11430    0.15270    0.22239
 23 O    -0.00000    0.01508   -0.06554
 24 O     0.00000   -0.00274    0.76519
 25 Mo    0.00000   -0.00262   -3.10626
 26 Mo    0.00000   -0.00216    2.36010
 27 O     2.47667   -0.00054   -0.41123
 28 O    -2.47667   -0.00054   -0.41123
 29 O    -0.00000    0.00650    2.29921
 30 O     0.00000   -0.01773   -3.01332
 31 Mo   -0.00000    0.25899   -0.09186
 32 Mo    0.00000   -0.01191    0.02138
 33 O     2.61378   -0.03238   -0.25433
 34 O    -2.61378   -0.03238   -0.25433
 35 O    -0.00000    0.03249    2.21838
 36 O     0.00000   -0.04126    0.03729
 37 Mo   -0.00000    0.13115   -0.09205
 38 Mo    0.00000    0.00795   -0.01870
 39 O    -0.01095   -0.00866    0.03573
 40 O     0.01095   -0.00866    0.03573
 41 O    -0.00000    0.02732    0.00724
 42 O     0.00000   -0.01731   -0.01062
 43 Mo    0.00000   -0.01073    0.08074
 44 Mo   -0.00000    0.27164   -0.78931
 45 O    -0.23877   -0.16556    0.21338
 46 O     0.23877   -0.16556    0.21338
 47 O     0.00000   -0.06626    0.00273
 48 O     0.00000   -0.00210    0.75944
 49 Mo   -0.00000    0.01613   -3.09108
 50 Mo   -0.00000    0.00413    2.34215
 51 O     2.47116    0.00020   -0.41264
 52 O    -2.47116    0.00020   -0.41264
 53 O    -0.00000    0.01779    2.31126
 54 O    -0.00000    0.00618   -3.00954
 55 Mo    0.00000   -0.02940    0.12899
 56 Mo    0.00000   -0.01643   -0.04411
 57 O     2.60331    0.02533   -0.26540
 58 O    -2.60331    0.02533   -0.26540
 59 O     0.00000   -0.07545    2.43074
 60 O     0.00000    0.00346    0.01908
 61 Mo    0.00000   -0.00206   -0.00205
 62 Mo    0.00000    0.00265   -0.01981
 63 O     0.00124    0.00256    0.00159
 64 O    -0.00124    0.00256    0.00159
 65 O    -0.00000    0.08836   -0.09848
 66 O     0.00000    0.00214    0.03016
 67 Mo   -0.00000    0.06401    0.04127
 68 Mo    0.00000   -0.08982    0.09541
 69 O     0.17108    0.13724   -0.20856
 70 O    -0.17108    0.13724   -0.20856
 71 O     0.00000   -0.03766   -0.03983
 72 N    -0.00000    4.51851    4.27426
 73 N     0.00000   -4.61941   -4.16914
 74 O     0.00000   -0.46230    0.94148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.217542   27.274276    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.082227   28.055136    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.394522   24.605275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:38  -3.11   +inf  -637.271324    4      1      
iter:   2  08:59:51  -3.44  -2.99  -637.460239    4      1      
iter:   3  09:02:06  -3.84  -2.42  -637.267741    3      1      
iter:   4  09:04:17  -4.24  -3.02  -637.250605    3      1      
iter:   5  09:06:33  -4.69  -3.72  -637.248924    3      1      
iter:   6  09:08:47  -4.66  -3.79  -637.248127    3      1      
iter:   7  09:11:01  -4.70  -3.97  -637.247071    3      1      
iter:   8  09:13:16  -4.89  -3.84  -637.247693    3      1      
iter:   9  09:15:32  -5.33  -3.92  -637.246732    3      1      
iter:  10  09:17:48  -5.46  -3.92  -637.246764    2      1      
iter:  11  09:20:05  -6.10  -4.28  -637.246969    3      1      
iter:  12  09:22:22  -6.13  -4.29  -637.246716    3      1      
iter:  13  09:24:40  -6.36  -4.51  -637.246821    3      1      
iter:  14  09:26:55  -6.39  -4.51  -637.246700    3      1      
iter:  15  09:29:09  -6.47  -4.62  -637.247028    2      1      
iter:  16  09:31:24  -6.89  -4.36  -637.246725    2      1      
iter:  17  09:33:37  -7.15  -4.72  -637.246714    2      1      
iter:  18  09:35:51  -7.41  -4.93  -637.246747    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239883, -42.750925, -0.329156) |e|*Ang

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

Kinetic:       +206.404752
Potential:     -419.659262
External:        +0.000000
XC:            -436.205562
Entropy (-ST):   -1.245187
Local:          +12.835919
--------------------------
Free energy:   -637.869340
Extrapolated:  -637.246747

Fermi level: -5.17397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04492    0.04795
  0   319     -4.98991    0.03044
  0   320     -4.98963    0.03037
  0   321     -4.96903    0.02536

  1   318     -5.29007    0.33845
  1   319     -5.27035    0.32172
  1   320     -5.24959    0.30246
  1   321     -5.19075    0.24083



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77321
  1 Mo    0.00000   -0.02202   -3.07145
  2 Mo    0.00000   -0.00338    2.35072
  3 O     2.47266    0.00122   -0.40969
  4 O    -2.47266    0.00122   -0.40969
  5 O     0.00000   -0.01742    2.31780
  6 O     0.00000    0.00121   -3.03530
  7 Mo    0.00000   -0.18081   -0.17407
  8 Mo   -0.00000    0.05392   -0.16418
  9 O     2.62345    0.01888   -0.23508
 10 O    -2.62345    0.01888   -0.23508
 11 O     0.00000   -0.03212    2.20151
 12 O    -0.00000    0.01918    0.01066
 13 Mo    0.00000   -0.16627   -0.02962
 14 Mo    0.00000   -0.00371   -0.01852
 15 O    -0.01435    0.01622    0.03733
 16 O     0.01435    0.01622    0.03733
 17 O     0.00000   -0.04781    0.62684
 18 O     0.00000   -0.01361   -0.04398
 19 Mo   -0.00000    0.02189    0.05017
 20 Mo    0.00000   -0.00162   -1.45924
 21 O    -0.11429    0.15267    0.22180
 22 O     0.11429    0.15267    0.22180
 23 O    -0.00000    0.01493   -0.06521
 24 O     0.00000   -0.00275    0.76529
 25 Mo    0.00000   -0.00264   -3.10593
 26 Mo    0.00000   -0.00215    2.36065
 27 O     2.47673   -0.00053   -0.41099
 28 O    -2.47673   -0.00053   -0.41099
 29 O    -0.00000    0.00650    2.29907
 30 O     0.00000   -0.01772   -3.01359
 31 Mo   -0.00000    0.25898   -0.09180
 32 Mo    0.00000   -0.01188    0.02148
 33 O     2.61395   -0.03238   -0.25430
 34 O    -2.61395   -0.03238   -0.25430
 35 O    -0.00000    0.03248    2.21854
 36 O     0.00000   -0.04123    0.03735
 37 Mo   -0.00000    0.13095   -0.09165
 38 Mo    0.00000    0.00798   -0.01809
 39 O    -0.01099   -0.00866    0.03593
 40 O     0.01099   -0.00866    0.03593
 41 O    -0.00000    0.02804    0.00635
 42 O     0.00000   -0.01738   -0.01081
 43 Mo    0.00000   -0.01060    0.08022
 44 Mo   -0.00000    0.26419   -0.86063
 45 O    -0.23835   -0.16652    0.21377
 46 O     0.23835   -0.16652    0.21377
 47 O     0.00000   -0.06688    0.00344
 48 O     0.00000   -0.00209    0.75953
 49 Mo   -0.00000    0.01613   -3.09075
 50 Mo   -0.00000    0.00412    2.34268
 51 O     2.47121    0.00019   -0.41241
 52 O    -2.47121    0.00019   -0.41241
 53 O    -0.00000    0.01779    2.31112
 54 O    -0.00000    0.00615   -3.00982
 55 Mo    0.00000   -0.02941    0.12899
 56 Mo    0.00000   -0.01643   -0.04400
 57 O     2.60350    0.02533   -0.26536
 58 O    -2.60350    0.02533   -0.26536
 59 O     0.00000   -0.07546    2.43091
 60 O     0.00000    0.00352    0.01924
 61 Mo    0.00000   -0.00233   -0.00112
 62 Mo    0.00000    0.00266   -0.01935
 63 O     0.00123    0.00263    0.00174
 64 O    -0.00123    0.00263    0.00174
 65 O    -0.00000    0.08876   -0.09829
 66 O     0.00000    0.00237    0.03010
 67 Mo   -0.00000    0.06506    0.04073
 68 Mo    0.00000   -0.09142    0.09379
 69 O     0.17449    0.14038   -0.21229
 70 O    -0.17449    0.14038   -0.21229
 71 O     0.00000   -0.03772   -0.03976
 72 N    -0.00000    4.98215    4.67767
 73 N     0.00000   -5.06100   -4.57745
 74 O     0.00000   -0.44885    1.01807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.204892   27.273779    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.072663   28.060889    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.397017   24.603810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:47  -3.17   +inf  -637.240636    4      1      
iter:   2  09:48:02  -3.20  -2.86  -637.707760    3      1      
iter:   3  09:50:18  -3.60  -2.23  -637.221870    3      1      
iter:   4  09:52:34  -3.96  -2.96  -637.202232    3      1      
iter:   5  09:54:48  -4.51  -3.71  -637.200624    3      1      
iter:   6  09:57:04  -4.59  -3.82  -637.199820    3      1      
iter:   7  09:59:21  -4.68  -3.97  -637.198859    3      1      
iter:   8  10:01:36  -4.89  -3.87  -637.200341    3      1      
iter:   9  10:03:53  -5.06  -3.73  -637.198395    3      1      
iter:  10  10:06:10  -5.53  -3.92  -637.198442    3      1      
iter:  11  10:08:25  -6.24  -4.26  -637.198656    2      1      
iter:  12  10:10:39  -6.24  -4.27  -637.198476    3      1      
iter:  13  10:12:52  -6.25  -4.50  -637.198495    3      1      
iter:  14  10:15:08  -6.37  -4.52  -637.198509    3      1      
iter:  15  10:17:23  -6.37  -4.68  -637.198206    3      1      
iter:  16  10:19:37  -6.73  -4.32  -637.198580    2      1      
iter:  17  10:21:51  -7.07  -4.61  -637.198475    2      1      
iter:  18  10:24:06  -7.27  -4.78  -637.198457    2      1      
iter:  19  10:26:19  -7.55  -4.94  -637.198446    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239917, -42.750904, -0.326810) |e|*Ang

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

Kinetic:       +205.690802
Potential:     -419.064079
External:        +0.000000
XC:            -436.037607
Entropy (-ST):   -1.245174
Local:          +12.835025
--------------------------
Free energy:   -637.821034
Extrapolated:  -637.198446

Fermi level: -5.17199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04288    0.04793
  0   319     -4.98790    0.03043
  0   320     -4.98778    0.03040
  0   321     -4.96708    0.02537

  1   318     -5.28808    0.33845
  1   319     -5.26829    0.32166
  1   320     -5.24766    0.30251
  1   321     -5.18870    0.24075



Forces in eV/Ang:
  0 O    -0.00000    0.00684    0.77281
  1 Mo    0.00000   -0.02200   -3.07184
  2 Mo    0.00000   -0.00339    2.34968
  3 O     2.47261    0.00123   -0.40997
  4 O    -2.47261    0.00123   -0.40997
  5 O     0.00000   -0.01741    2.31805
  6 O     0.00000    0.00120   -3.03498
  7 Mo    0.00000   -0.18081   -0.17411
  8 Mo   -0.00000    0.05392   -0.16429
  9 O     2.62333    0.01889   -0.23511
 10 O    -2.62333    0.01889   -0.23511
 11 O     0.00000   -0.03212    2.20133
 12 O    -0.00000    0.01929    0.01067
 13 Mo    0.00000   -0.16636   -0.03000
 14 Mo    0.00000   -0.00372   -0.01865
 15 O    -0.01438    0.01626    0.03706
 16 O     0.01438    0.01626    0.03706
 17 O     0.00000   -0.04732    0.62597
 18 O     0.00000   -0.01353   -0.04416
 19 Mo   -0.00000    0.02194    0.05093
 20 Mo    0.00000   -0.00266   -1.45613
 21 O    -0.11431    0.15255    0.22291
 22 O     0.11431    0.15255    0.22291
 23 O    -0.00000    0.01512   -0.06321
 24 O     0.00000   -0.00273    0.76489
 25 Mo    0.00000   -0.00266   -3.10631
 26 Mo    0.00000   -0.00217    2.35957
 27 O     2.47668   -0.00054   -0.41128
 28 O    -2.47668   -0.00054   -0.41128
 29 O    -0.00000    0.00650    2.29930
 30 O     0.00000   -0.01773   -3.01328
 31 Mo   -0.00000    0.25897   -0.09183
 32 Mo    0.00000   -0.01186    0.02142
 33 O     2.61382   -0.03239   -0.25431
 34 O    -2.61382   -0.03239   -0.25431
 35 O    -0.00000    0.03250    2.21839
 36 O     0.00000   -0.04125    0.03731
 37 Mo   -0.00000    0.13060   -0.09203
 38 Mo    0.00000    0.00802   -0.01844
 39 O    -0.01104   -0.00866    0.03576
 40 O     0.01104   -0.00866    0.03576
 41 O    -0.00000    0.02863    0.00594
 42 O     0.00000   -0.01721   -0.01081
 43 Mo    0.00000   -0.01057    0.08101
 44 Mo   -0.00000    0.25708   -0.91322
 45 O    -0.23837   -0.16699    0.21552
 46 O     0.23837   -0.16699    0.21552
 47 O     0.00000   -0.06764    0.00558
 48 O     0.00000   -0.00209    0.75916
 49 Mo   -0.00000    0.01614   -3.09115
 50 Mo   -0.00000    0.00414    2.34162
 51 O     2.47117    0.00020   -0.41270
 52 O    -2.47117    0.00020   -0.41270
 53 O    -0.00000    0.01779    2.31136
 54 O    -0.00000    0.00617   -3.00951
 55 Mo    0.00000   -0.02940    0.12899
 56 Mo    0.00000   -0.01646   -0.04408
 57 O     2.60338    0.02533   -0.26538
 58 O    -2.60338    0.02533   -0.26538
 59 O     0.00000   -0.07547    2.43077
 60 O     0.00000    0.00356    0.01913
 61 Mo    0.00000   -0.00243   -0.00113
 62 Mo    0.00000    0.00262   -0.01969
 63 O     0.00123    0.00261    0.00152
 64 O    -0.00123    0.00261    0.00152
 65 O    -0.00000    0.08902   -0.09925
 66 O     0.00000    0.00236    0.02995
 67 Mo   -0.00000    0.06587    0.04143
 68 Mo    0.00000   -0.09230    0.09560
 69 O     0.17760    0.14282   -0.21431
 70 O    -0.17760    0.14282   -0.21431
 71 O     0.00000   -0.03805   -0.03816
 72 N    -0.00000    5.46293    5.06691
 73 N     0.00000   -5.48987   -5.00750
 74 O     0.00000   -0.44330    1.07816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.193768   27.272989    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.063981   28.066337    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.398944   24.602491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:35:43  -3.27   +inf  -637.171210    4      1      
iter:   2  10:37:59  -3.55  -3.03  -637.313059    4      1      
iter:   3  10:40:15  -3.90  -2.48  -637.171157    3      1      
iter:   4  10:42:30  -4.31  -3.04  -637.154096    3      1      
iter:   5  10:44:46  -4.75  -3.76  -637.152600    3      1      
iter:   6  10:47:01  -4.75  -3.84  -637.152069    3      1      
iter:   7  10:49:17  -4.82  -4.02  -637.151174    3      1      
iter:   8  10:51:34  -4.96  -3.89  -637.151892    3      1      
iter:   9  10:53:48  -5.47  -3.91  -637.150909    3      1      
iter:  10  10:56:03  -5.53  -3.96  -637.150961    2      1      
iter:  11  10:58:19  -6.11  -4.33  -637.151083    3      1      
iter:  12  11:00:34  -6.19  -4.38  -637.150895    3      1      
iter:  13  11:02:50  -6.50  -4.53  -637.151003    3      1      
iter:  14  11:04:57  -6.53  -4.57  -637.150890    3      1      
iter:  15  11:07:10  -6.56  -4.62  -637.151241    2      1      
iter:  16  11:09:24  -6.97  -4.37  -637.150953    2      1      
iter:  17  11:11:40  -7.27  -4.82  -637.150931    2      1      
iter:  18  11:13:53  -7.59  -5.03  -637.150950    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239874, -42.750764, -0.325465) |e|*Ang

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

Kinetic:       +205.134306
Potential:     -418.602008
External:        +0.000000
XC:            -435.893132
Entropy (-ST):   -1.245174
Local:          +12.832472
--------------------------
Free energy:   -637.773537
Extrapolated:  -637.150950

Fermi level: -5.17034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04131    0.04795
  0   319     -4.98627    0.03044
  0   320     -4.98612    0.03040
  0   321     -4.96539    0.02536

  1   318     -5.28643    0.33844
  1   319     -5.26673    0.32173
  1   320     -5.24593    0.30243
  1   321     -5.18714    0.24084



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77301
  1 Mo    0.00000   -0.02198   -3.07133
  2 Mo    0.00000   -0.00338    2.35081
  3 O     2.47271    0.00123   -0.40973
  4 O    -2.47271    0.00123   -0.40973
  5 O     0.00000   -0.01741    2.31789
  6 O     0.00000    0.00120   -3.03517
  7 Mo    0.00000   -0.18079   -0.17408
  8 Mo   -0.00000    0.05389   -0.16420
  9 O     2.62344    0.01888   -0.23505
 10 O    -2.62344    0.01888   -0.23505
 11 O     0.00000   -0.03211    2.20151
 12 O    -0.00000    0.01929    0.01072
 13 Mo    0.00000   -0.16639   -0.02977
 14 Mo    0.00000   -0.00375   -0.01867
 15 O    -0.01435    0.01624    0.03729
 16 O     0.01435    0.01624    0.03729
 17 O     0.00000   -0.04708    0.62662
 18 O     0.00000   -0.01357   -0.04419
 19 Mo   -0.00000    0.02161    0.04992
 20 Mo    0.00000   -0.00344   -1.45890
 21 O    -0.11429    0.15262    0.22218
 22 O     0.11429    0.15262    0.22218
 23 O    -0.00000    0.01478   -0.06388
 24 O     0.00000   -0.00274    0.76511
 25 Mo    0.00000   -0.00266   -3.10580
 26 Mo    0.00000   -0.00216    2.36073
 27 O     2.47678   -0.00053   -0.41104
 28 O    -2.47678   -0.00053   -0.41104
 29 O    -0.00000    0.00650    2.29915
 30 O     0.00000   -0.01772   -3.01345
 31 Mo   -0.00000    0.25895   -0.09178
 32 Mo    0.00000   -0.01184    0.02152
 33 O     2.61395   -0.03238   -0.25427
 34 O    -2.61395   -0.03238   -0.25427
 35 O    -0.00000    0.03248    2.21852
 36 O     0.00000   -0.04124    0.03735
 37 Mo   -0.00000    0.13052   -0.09169
 38 Mo    0.00000    0.00802   -0.01789
 39 O    -0.01107   -0.00868    0.03589
 40 O     0.01107   -0.00868    0.03589
 41 O    -0.00000    0.02910    0.00529
 42 O     0.00000   -0.01732   -0.01097
 43 Mo    0.00000   -0.01025    0.07980
 44 Mo   -0.00000    0.25258   -0.96441
 45 O    -0.23796   -0.16762    0.21553
 46 O     0.23796   -0.16762    0.21553
 47 O     0.00000   -0.06784    0.00473
 48 O     0.00000   -0.00210    0.75937
 49 Mo   -0.00000    0.01613   -3.09064
 50 Mo   -0.00000    0.00412    2.34276
 51 O     2.47126    0.00019   -0.41245
 52 O    -2.47126    0.00019   -0.41245
 53 O    -0.00000    0.01778    2.31119
 54 O    -0.00000    0.00615   -3.00968
 55 Mo    0.00000   -0.02940    0.12896
 56 Mo    0.00000   -0.01645   -0.04401
 57 O     2.60351    0.02534   -0.26535
 58 O    -2.60351    0.02534   -0.26535
 59 O     0.00000   -0.07545    2.43094
 60 O     0.00000    0.00363    0.01919
 61 Mo    0.00000   -0.00267   -0.00041
 62 Mo    0.00000    0.00266   -0.01933
 63 O     0.00119    0.00265    0.00167
 64 O    -0.00119    0.00265    0.00167
 65 O    -0.00000    0.08931   -0.09893
 66 O     0.00000    0.00249    0.02997
 67 Mo   -0.00000    0.06651    0.03987
 68 Mo    0.00000   -0.09380    0.09279
 69 O     0.17997    0.14490   -0.21702
 70 O    -0.17997    0.14490   -0.21702
 71 O     0.00000   -0.03809   -0.03926
 72 N    -0.00000    5.69703    5.40835
 73 N     0.00000   -5.82692   -5.32159
 74 O     0.00000   -0.43713    1.12873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.182617   27.272300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.055297   28.071795    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.400863   24.601203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:23:08  -3.27   +inf  -637.139049    4      1      
iter:   2  11:25:24  -3.26  -2.89  -637.561719    3      1      
iter:   3  11:27:38  -3.66  -2.25  -637.121487    3      1      
iter:   4  11:29:52  -4.02  -3.00  -637.104751    3      1      
iter:   5  11:32:06  -4.58  -3.75  -637.103300    3      1      
iter:   6  11:34:21  -4.67  -3.87  -637.102687    3      1      
iter:   7  11:36:36  -4.77  -4.02  -637.101865    3      1      
iter:   8  11:38:49  -4.97  -3.91  -637.103030    3      1      
iter:   9  11:41:05  -5.13  -3.81  -637.101457    3      1      
iter:  10  11:43:20  -5.59  -3.97  -637.101540    3      1      
iter:  11  11:45:35  -6.30  -4.31  -637.101737    2      1      
iter:  12  11:47:51  -6.32  -4.31  -637.101557    3      1      
iter:  13  11:50:06  -6.30  -4.55  -637.101582    3      1      
iter:  14  11:52:19  -6.43  -4.57  -637.101615    3      1      
iter:  15  11:54:36  -6.58  -4.70  -637.101286    3      1      
iter:  16  11:56:49  -6.74  -4.30  -637.101644    2      1      
iter:  17  11:59:05  -7.12  -4.70  -637.101573    2      1      
iter:  18  12:01:20  -7.29  -4.82  -637.101559    2      1      
iter:  19  12:03:35  -7.56  -4.96  -637.101546    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239909, -42.750650, -0.323879) |e|*Ang

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

Kinetic:       +204.524876
Potential:     -418.087722
External:        +0.000000
XC:            -435.744039
Entropy (-ST):   -1.245171
Local:          +12.827925
--------------------------
Free energy:   -637.724131
Extrapolated:  -637.101546

Fermi level: -5.16911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.04002    0.04793
  0   319     -4.98502    0.03043
  0   320     -4.98500    0.03043
  0   321     -4.96418    0.02536

  1   318     -5.28519    0.33843
  1   319     -5.26543    0.32168
  1   320     -5.24474    0.30247
  1   321     -5.18584    0.24077



Forces in eV/Ang:
  0 O    -0.00000    0.00684    0.77266
  1 Mo    0.00000   -0.02197   -3.07181
  2 Mo    0.00000   -0.00339    2.34963
  3 O     2.47267    0.00123   -0.41004
  4 O    -2.47267    0.00123   -0.41004
  5 O     0.00000   -0.01741    2.31808
  6 O     0.00000    0.00119   -3.03491
  7 Mo    0.00000   -0.18079   -0.17414
  8 Mo   -0.00000    0.05390   -0.16432
  9 O     2.62334    0.01890   -0.23509
 10 O    -2.62334    0.01890   -0.23509
 11 O     0.00000   -0.03211    2.20125
 12 O    -0.00000    0.01939    0.01070
 13 Mo    0.00000   -0.16648   -0.03007
 14 Mo    0.00000   -0.00376   -0.01866
 15 O    -0.01437    0.01626    0.03700
 16 O     0.01437    0.01626    0.03700
 17 O     0.00000   -0.04668    0.62576
 18 O     0.00000   -0.01351   -0.04423
 19 Mo   -0.00000    0.02188    0.05064
 20 Mo    0.00000   -0.00436   -1.45574
 21 O    -0.11425    0.15245    0.22329
 22 O     0.11425    0.15245    0.22329
 23 O    -0.00000    0.01495   -0.06231
 24 O     0.00000   -0.00273    0.76475
 25 Mo    0.00000   -0.00268   -3.10628
 26 Mo    0.00000   -0.00217    2.35952
 27 O     2.47675   -0.00054   -0.41136
 28 O    -2.47675   -0.00054   -0.41136
 29 O    -0.00000    0.00651    2.29934
 30 O     0.00000   -0.01773   -3.01320
 31 Mo   -0.00000    0.25896   -0.09183
 32 Mo    0.00000   -0.01182    0.02145
 33 O     2.61383   -0.03239   -0.25430
 34 O    -2.61383   -0.03239   -0.25430
 35 O    -0.00000    0.03250    2.21833
 36 O     0.00000   -0.04125    0.03728
 37 Mo   -0.00000    0.13027   -0.09201
 38 Mo   -0.00000    0.00805   -0.01825
 39 O    -0.01111   -0.00867    0.03569
 40 O     0.01111   -0.00867    0.03569
 41 O    -0.00000    0.02956    0.00471
 42 O     0.00000   -0.01721   -0.01095
 43 Mo    0.00000   -0.01053    0.08054
 44 Mo   -0.00000    0.24501   -1.01358
 45 O    -0.23785   -0.16812    0.21699
 46 O     0.23785   -0.16812    0.21699
 47 O     0.00000   -0.06849    0.00659
 48 O     0.00000   -0.00210    0.75904
 49 Mo   -0.00000    0.01613   -3.09114
 50 Mo   -0.00000    0.00413    2.34156
 51 O     2.47123    0.00020   -0.41277
 52 O    -2.47123    0.00020   -0.41277
 53 O    -0.00000    0.01778    2.31138
 54 O    -0.00000    0.00616   -3.00943
 55 Mo    0.00000   -0.02940    0.12896
 56 Mo    0.00000   -0.01647   -0.04408
 57 O     2.60341    0.02534   -0.26538
 58 O    -2.60341    0.02534   -0.26538
 59 O     0.00000   -0.07546    2.43075
 60 O     0.00000    0.00366    0.01908
 61 Mo    0.00000   -0.00276   -0.00048
 62 Mo    0.00000    0.00264   -0.01962
 63 O     0.00118    0.00264    0.00141
 64 O    -0.00118    0.00264    0.00141
 65 O    -0.00000    0.08950   -0.09985
 66 O     0.00000    0.00250    0.02985
 67 Mo   -0.00000    0.06734    0.04048
 68 Mo    0.00000   -0.09420    0.09464
 69 O     0.18257    0.14699   -0.21845
 70 O    -0.18257    0.14699   -0.21845
 71 O     0.00000   -0.03836   -0.03786
 72 N    -0.00000    6.08103    5.73262
 73 N     0.00000   -6.17240   -5.60871
 74 O     0.00000   -0.43542    1.18208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.176843   27.267609    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.048893   28.076915    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.400702   24.600263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:31  -3.41   +inf  -637.072247    4      1      
iter:   2  12:15:52  -3.48  -2.99  -637.265876    4      1      
iter:   3  12:18:08  -3.84  -2.41  -637.068808    3      1      
iter:   4  12:20:27  -4.21  -3.02  -637.050995    3      1      
iter:   5  12:22:46  -4.69  -3.75  -637.049509    3      1      
iter:   6  12:25:02  -4.68  -3.85  -637.048895    3      1      
iter:   7  12:27:20  -4.76  -4.01  -637.047992    3      1      
iter:   8  12:29:38  -4.90  -3.89  -637.049002    3      1      
iter:   9  12:31:55  -5.33  -3.81  -637.047634    3      1      
iter:  10  12:34:15  -5.48  -3.97  -637.047656    2      1      
iter:  11  12:36:34  -6.22  -4.30  -637.047828    2      1      
iter:  12  12:38:51  -6.22  -4.34  -637.047622    3      1      
iter:  13  12:41:08  -6.33  -4.53  -637.047717    3      1      
iter:  14  12:43:27  -6.47  -4.55  -637.047594    3      1      
iter:  15  12:45:43  -6.48  -4.62  -637.047864    3      1      
iter:  16  12:48:01  -6.91  -4.47  -637.047654    2      1      
iter:  17  12:50:19  -7.17  -4.82  -637.047635    2      1      
iter:  18  12:52:35  -7.46  -4.95  -637.047657    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239885, -42.750362, -0.323157) |e|*Ang

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

Kinetic:       +203.982639
Potential:     -417.632932
External:        +0.000000
XC:            -435.599084
Entropy (-ST):   -1.245160
Local:          +12.824300
--------------------------
Free energy:   -637.670236
Extrapolated:  -637.047657

Fermi level: -5.16828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03923    0.04795
  0   319     -4.98419    0.03043
  0   320     -4.98415    0.03042
  0   321     -4.96327    0.02534

  1   318     -5.28436    0.33844
  1   319     -5.26466    0.32172
  1   320     -5.24388    0.30243
  1   321     -5.18505    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77286
  1 Mo    0.00000   -0.02197   -3.07134
  2 Mo    0.00000   -0.00338    2.35061
  3 O     2.47269    0.00123   -0.40970
  4 O    -2.47269    0.00123   -0.40970
  5 O     0.00000   -0.01741    2.31780
  6 O     0.00000    0.00120   -3.03529
  7 Mo    0.00000   -0.18080   -0.17415
  8 Mo   -0.00000    0.05388   -0.16426
  9 O     2.62344    0.01889   -0.23509
 10 O    -2.62344    0.01889   -0.23509
 11 O     0.00000   -0.03210    2.20144
 12 O    -0.00000    0.01932    0.01074
 13 Mo    0.00000   -0.16648   -0.02965
 14 Mo    0.00000   -0.00378   -0.01854
 15 O    -0.01429    0.01624    0.03735
 16 O     0.01429    0.01624    0.03735
 17 O     0.00000   -0.04679    0.62657
 18 O     0.00000   -0.01359   -0.04400
 19 Mo   -0.00000    0.02169    0.04951
 20 Mo    0.00000   -0.00424   -1.45798
 21 O    -0.11418    0.15254    0.22227
 22 O     0.11418    0.15254    0.22227
 23 O    -0.00000    0.01489   -0.06242
 24 O     0.00000   -0.00274    0.76495
 25 Mo    0.00000   -0.00267   -3.10581
 26 Mo    0.00000   -0.00216    2.36052
 27 O     2.47676   -0.00053   -0.41102
 28 O    -2.47676   -0.00053   -0.41102
 29 O    -0.00000    0.00650    2.29907
 30 O     0.00000   -0.01772   -3.01355
 31 Mo   -0.00000    0.25896   -0.09182
 32 Mo    0.00000   -0.01182    0.02151
 33 O     2.61395   -0.03239   -0.25431
 34 O    -2.61395   -0.03239   -0.25431
 35 O    -0.00000    0.03249    2.21854
 36 O     0.00000   -0.04123    0.03732
 37 Mo   -0.00000    0.13060   -0.09148
 38 Mo    0.00000    0.00803   -0.01781
 39 O    -0.01110   -0.00868    0.03593
 40 O     0.01110   -0.00868    0.03593
 41 O    -0.00000    0.02962    0.00348
 42 O     0.00000   -0.01724   -0.01093
 43 Mo    0.00000   -0.01049    0.07963
 44 Mo   -0.00000    0.23792   -1.06415
 45 O    -0.23717   -0.16893    0.21606
 46 O     0.23717   -0.16893    0.21606
 47 O     0.00000   -0.06861    0.00648
 48 O     0.00000   -0.00210    0.75922
 49 Mo   -0.00000    0.01612   -3.09066
 50 Mo   -0.00000    0.00412    2.34256
 51 O     2.47123    0.00019   -0.41243
 52 O    -2.47123    0.00019   -0.41243
 53 O    -0.00000    0.01778    2.31110
 54 O    -0.00000    0.00615   -3.00979
 55 Mo    0.00000   -0.02940    0.12892
 56 Mo    0.00000   -0.01645   -0.04403
 57 O     2.60352    0.02534   -0.26539
 58 O    -2.60352    0.02534   -0.26539
 59 O     0.00000   -0.07547    2.43096
 60 O     0.00000    0.00370    0.01919
 61 Mo    0.00000   -0.00302    0.00005
 62 Mo    0.00000    0.00267   -0.01927
 63 O     0.00121    0.00268    0.00166
 64 O    -0.00121    0.00268    0.00166
 65 O    -0.00000    0.08950   -0.09913
 66 O     0.00000    0.00255    0.03004
 67 Mo   -0.00000    0.06767    0.03912
 68 Mo    0.00000   -0.09426    0.09235
 69 O     0.18329    0.14784   -0.21936
 70 O    -0.18329    0.14784   -0.21936
 71 O     0.00000   -0.03821   -0.03800
 72 N    -0.00000    6.41405    6.07782
 73 N     0.00000   -6.48657   -5.96481
 74 O     0.00000   -0.42802    1.23005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.172479   27.262066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.043228   28.081983    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.400289   24.599461    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:44  -3.41   +inf  -637.027866    4      1      
iter:   2  13:05:59  -3.27  -2.89  -637.421092    3      1      
iter:   3  13:08:15  -3.65  -2.27  -637.012979    3      1      
iter:   4  13:10:29  -4.00  -2.97  -636.993614    3      1      
iter:   5  13:12:45  -4.54  -3.74  -636.992143    3      1      
iter:   6  13:14:57  -4.60  -3.85  -636.991448    3      1      
iter:   7  13:17:12  -4.70  -4.00  -636.990545    3      1      
iter:   8  13:19:25  -4.86  -3.90  -636.992164    3      1      
iter:   9  13:21:37  -5.03  -3.69  -636.990042    3      1      
iter:  10  13:23:54  -5.52  -3.97  -636.990075    3      1      
iter:  11  13:26:10  -6.26  -4.27  -636.990253    2      1      
iter:  12  13:28:27  -6.33  -4.31  -636.990105    2      1      
iter:  13  13:30:43  -6.34  -4.51  -636.990144    3      1      
iter:  14  13:32:58  -6.33  -4.55  -636.990127    3      1      
iter:  15  13:35:10  -6.37  -4.77  -636.989974    3      1      
iter:  16  13:37:26  -6.78  -4.59  -636.990344    2      1      
iter:  17  13:39:40  -7.06  -4.43  -636.990113    2      1      
iter:  18  13:41:55  -7.28  -4.99  -636.990099    2      1      
iter:  19  13:44:03  -7.79  -5.11  -636.990096    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239878, -42.750078, -0.322006) |e|*Ang

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

Kinetic:       +203.400566
Potential:     -417.140076
External:        +0.000000
XC:            -435.448976
Entropy (-ST):   -1.245145
Local:          +12.820963
--------------------------
Free energy:   -637.612669
Extrapolated:  -636.990096

Fermi level: -5.16721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03813    0.04794
  0   319     -4.98312    0.03043
  0   320     -4.98312    0.03043
  0   321     -4.96217    0.02534

  1   318     -5.28328    0.33843
  1   319     -5.26352    0.32167
  1   320     -5.24284    0.30247
  1   321     -5.18396    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77279
  1 Mo    0.00000   -0.02198   -3.07135
  2 Mo    0.00000   -0.00338    2.35025
  3 O     2.47273    0.00123   -0.40989
  4 O    -2.47273    0.00123   -0.40989
  5 O     0.00000   -0.01741    2.31802
  6 O     0.00000    0.00119   -3.03479
  7 Mo    0.00000   -0.18079   -0.17400
  8 Mo   -0.00000    0.05388   -0.16410
  9 O     2.62327    0.01889   -0.23500
 10 O    -2.62327    0.01889   -0.23500
 11 O     0.00000   -0.03210    2.20137
 12 O    -0.00000    0.01925    0.01066
 13 Mo    0.00000   -0.16642   -0.03019
 14 Mo    0.00000   -0.00378   -0.01902
 15 O    -0.01434    0.01630    0.03703
 16 O     0.01434    0.01630    0.03703
 17 O     0.00000   -0.04673    0.62574
 18 O     0.00000   -0.01358   -0.04444
 19 Mo   -0.00000    0.02147    0.04965
 20 Mo    0.00000   -0.00393   -1.45780
 21 O    -0.11406    0.15253    0.22305
 22 O     0.11406    0.15253    0.22305
 23 O    -0.00000    0.01496   -0.06167
 24 O     0.00000   -0.00273    0.76487
 25 Mo    0.00000   -0.00266   -3.10581
 26 Mo    0.00000   -0.00217    2.36015
 27 O     2.47680   -0.00053   -0.41121
 28 O    -2.47680   -0.00053   -0.41121
 29 O    -0.00000    0.00650    2.29927
 30 O     0.00000   -0.01772   -3.01306
 31 Mo   -0.00000    0.25894   -0.09168
 32 Mo    0.00000   -0.01182    0.02164
 33 O     2.61378   -0.03239   -0.25421
 34 O    -2.61378   -0.03239   -0.25421
 35 O    -0.00000    0.03249    2.21835
 36 O     0.00000   -0.04126    0.03728
 37 Mo   -0.00000    0.13090   -0.09175
 38 Mo   -0.00000    0.00806   -0.01823
 39 O    -0.01114   -0.00871    0.03565
 40 O     0.01114   -0.00871    0.03565
 41 O    -0.00000    0.02961    0.00194
 42 O     0.00000   -0.01709   -0.01084
 43 Mo    0.00000   -0.01031    0.07998
 44 Mo   -0.00000    0.23021   -1.10729
 45 O    -0.23660   -0.16953    0.21651
 46 O     0.23660   -0.16953    0.21651
 47 O     0.00000   -0.06879    0.00699
 48 O     0.00000   -0.00210    0.75916
 49 Mo   -0.00000    0.01611   -3.09067
 50 Mo   -0.00000    0.00412    2.34220
 51 O     2.47128    0.00019   -0.41262
 52 O    -2.47128    0.00019   -0.41262
 53 O    -0.00000    0.01777    2.31133
 54 O    -0.00000    0.00616   -3.00929
 55 Mo    0.00000   -0.02939    0.12907
 56 Mo    0.00000   -0.01645   -0.04389
 57 O     2.60333    0.02534   -0.26530
 58 O    -2.60333    0.02534   -0.26530
 59 O     0.00000   -0.07546    2.43078
 60 O     0.00000    0.00379    0.01903
 61 Mo    0.00000   -0.00331   -0.00034
 62 Mo    0.00000    0.00262   -0.01966
 63 O     0.00118    0.00264    0.00141
 64 O    -0.00118    0.00264    0.00141
 65 O    -0.00000    0.08935   -0.09991
 66 O     0.00000    0.00237    0.03002
 67 Mo   -0.00000    0.06780    0.03883
 68 Mo    0.00000   -0.09407    0.09294
 69 O     0.18397    0.14837   -0.21861
 70 O    -0.18397    0.14837   -0.21861
 71 O     0.00000   -0.03830   -0.03755
 72 N    -0.00000    6.66804    6.40793
 73 N     0.00000   -6.73569   -6.33489
 74 O     0.00000   -0.42033    1.27056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.168087   27.256535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.037541   28.087058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.399873   24.598657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:51:45  -3.42   +inf  -636.953334    4      1      
iter:   2  13:53:59  -3.48  -3.00  -637.151731    3      1      
iter:   3  13:56:12  -3.84  -2.41  -636.948315    3      1      
iter:   4  13:58:24  -4.20  -3.04  -636.932465    3      1      
iter:   5  14:00:39  -4.68  -3.74  -636.930910    3      1      
iter:   6  14:02:53  -4.65  -3.84  -636.930334    3      1      
iter:   7  14:05:08  -4.75  -4.01  -636.929420    3      1      
iter:   8  14:07:22  -4.89  -3.88  -636.929918    3      1      
iter:   9  14:09:36  -5.37  -3.93  -636.928979    3      1      
iter:  10  14:11:53  -5.49  -3.98  -636.929015    2      1      
iter:  11  14:14:07  -6.18  -4.29  -636.929194    2      1      
iter:  12  14:16:23  -6.13  -4.33  -636.928952    3      1      
iter:  13  14:18:36  -6.24  -4.50  -636.929073    3      1      
iter:  14  14:20:50  -6.46  -4.55  -636.928953    3      1      
iter:  15  14:23:03  -6.49  -4.63  -636.929145    3      1      
iter:  16  14:25:19  -7.00  -4.63  -636.929003    2      1      
iter:  17  14:27:34  -7.22  -4.80  -636.928996    2      1      
iter:  18  14:29:49  -7.54  -4.98  -636.929017    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239862, -42.749724, -0.321366) |e|*Ang

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

Kinetic:       +202.861064
Potential:     -416.683387
External:        +0.000000
XC:            -435.302275
Entropy (-ST):   -1.245140
Local:          +12.818151
--------------------------
Free energy:   -637.551587
Extrapolated:  -636.929017

Fermi level: -5.16651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03746    0.04795
  0   319     -4.98243    0.03043
  0   320     -4.98238    0.03042
  0   321     -4.96138    0.02532

  1   318     -5.28259    0.33844
  1   319     -5.26289    0.32173
  1   320     -5.24211    0.30244
  1   321     -5.18329    0.24082



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77285
  1 Mo    0.00000   -0.02198   -3.07121
  2 Mo    0.00000   -0.00338    2.35077
  3 O     2.47270    0.00123   -0.40971
  4 O    -2.47270    0.00123   -0.40971
  5 O     0.00000   -0.01741    2.31777
  6 O     0.00000    0.00120   -3.03523
  7 Mo    0.00000   -0.18080   -0.17418
  8 Mo   -0.00000    0.05387   -0.16418
  9 O     2.62342    0.01889   -0.23512
 10 O    -2.62342    0.01889   -0.23512
 11 O     0.00000   -0.03209    2.20138
 12 O    -0.00000    0.01920    0.01059
 13 Mo    0.00000   -0.16646   -0.02969
 14 Mo    0.00000   -0.00381   -0.01864
 15 O    -0.01428    0.01628    0.03727
 16 O     0.01428    0.01628    0.03727
 17 O     0.00000   -0.04683    0.62639
 18 O     0.00000   -0.01364   -0.04394
 19 Mo   -0.00000    0.02167    0.04856
 20 Mo    0.00000   -0.00391   -1.45940
 21 O    -0.11400    0.15253    0.22239
 22 O     0.11400    0.15253    0.22239
 23 O    -0.00000    0.01489   -0.06193
 24 O     0.00000   -0.00274    0.76493
 25 Mo    0.00000   -0.00266   -3.10569
 26 Mo    0.00000   -0.00216    2.36068
 27 O     2.47677   -0.00053   -0.41103
 28 O    -2.47677   -0.00053   -0.41103
 29 O    -0.00000    0.00650    2.29903
 30 O     0.00000   -0.01772   -3.01348
 31 Mo   -0.00000    0.25896   -0.09185
 32 Mo    0.00000   -0.01182    0.02157
 33 O     2.61394   -0.03239   -0.25434
 34 O    -2.61394   -0.03239   -0.25434
 35 O    -0.00000    0.03250    2.21843
 36 O     0.00000   -0.04124    0.03717
 37 Mo   -0.00000    0.13126   -0.09121
 38 Mo    0.00000    0.00803   -0.01780
 39 O    -0.01113   -0.00872    0.03579
 40 O     0.01113   -0.00872    0.03579
 41 O    -0.00000    0.02962    0.00066
 42 O     0.00000   -0.01722   -0.01080
 43 Mo    0.00000   -0.01072    0.07898
 44 Mo   -0.00000    0.22248   -1.15347
 45 O    -0.23587   -0.17035    0.21563
 46 O     0.23587   -0.17035    0.21563
 47 O     0.00000   -0.06902    0.00695
 48 O     0.00000   -0.00210    0.75921
 49 Mo   -0.00000    0.01611   -3.09053
 50 Mo   -0.00000    0.00412    2.34272
 51 O     2.47125    0.00019   -0.41244
 52 O    -2.47125    0.00019   -0.41244
 53 O    -0.00000    0.01778    2.31109
 54 O    -0.00000    0.00615   -3.00973
 55 Mo    0.00000   -0.02939    0.12888
 56 Mo    0.00000   -0.01642   -0.04397
 57 O     2.60350    0.02534   -0.26542
 58 O    -2.60350    0.02534   -0.26542
 59 O     0.00000   -0.07547    2.43086
 60 O     0.00000    0.00381    0.01901
 61 Mo    0.00000   -0.00353    0.00011
 62 Mo    0.00000    0.00268   -0.01930
 63 O     0.00120    0.00269    0.00153
 64 O    -0.00120    0.00269    0.00153
 65 O    -0.00000    0.08928   -0.09926
 66 O     0.00000    0.00249    0.03013
 67 Mo   -0.00000    0.06824    0.03737
 68 Mo    0.00000   -0.09372    0.09095
 69 O     0.18431    0.14907   -0.21907
 70 O    -0.18431    0.14907   -0.21907
 71 O     0.00000   -0.03796   -0.03754
 72 N    -0.00000    6.96581    6.78219
 73 N     0.00000   -7.02707   -6.67204
 74 O     0.00000   -0.41299    1.31391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.167477   27.250002    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.033999   28.090607    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.397765   24.599503    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:42  -3.52   +inf  -636.913422    4      1      
iter:   2  14:41:57  -3.34  -2.93  -637.250872    3      1      
iter:   3  14:44:13  -3.72  -2.30  -636.899744    3      1      
iter:   4  14:46:29  -4.06  -3.03  -636.884749    3      1      
iter:   5  14:48:46  -4.60  -3.81  -636.883542    3      1      
iter:   6  14:50:59  -4.68  -3.90  -636.883244    3      1      
iter:   7  14:53:15  -4.87  -4.10  -636.882720    3      1      
iter:   8  14:55:27  -4.99  -3.99  -636.883787    3      1      
iter:   9  14:57:42  -5.16  -3.84  -636.882360    3      1      
iter:  10  14:59:56  -5.58  -4.09  -636.882434    3      1      
iter:  11  15:02:12  -6.29  -4.37  -636.882590    2      1      
iter:  12  15:04:28  -6.34  -4.36  -636.882408    3      1      
iter:  13  15:06:43  -6.41  -4.55  -636.882440    3      1      
iter:  14  15:08:59  -6.54  -4.62  -636.882480    3      1      
iter:  15  15:11:12  -6.84  -4.83  -636.882277    2      1      
iter:  16  15:13:27  -6.92  -4.48  -636.882536    2      1      
iter:  17  15:15:40  -7.24  -4.73  -636.882469    2      1      
iter:  18  15:17:56  -7.28  -5.01  -636.882453    2      1      
iter:  19  15:20:12  -7.84  -5.15  -636.882454    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239865, -42.749275, -0.323202) |e|*Ang

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

Kinetic:       +202.293373
Potential:     -416.204173
External:        +0.000000
XC:            -435.166793
Entropy (-ST):   -1.245130
Local:          +12.817703
--------------------------
Free energy:   -637.505019
Extrapolated:  -636.882454

Fermi level: -5.16825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03915    0.04793
  0   319     -4.98416    0.03043
  0   320     -4.98412    0.03042
  0   321     -4.96315    0.02532

  1   318     -5.28433    0.33843
  1   319     -5.26454    0.32164
  1   320     -5.24394    0.30252
  1   321     -5.18498    0.24077



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77289
  1 Mo    0.00000   -0.02199   -3.07141
  2 Mo    0.00000   -0.00338    2.35027
  3 O     2.47269    0.00123   -0.40993
  4 O    -2.47269    0.00123   -0.40993
  5 O     0.00000   -0.01740    2.31797
  6 O     0.00000    0.00120   -3.03479
  7 Mo    0.00000   -0.18081   -0.17415
  8 Mo   -0.00000    0.05388   -0.16418
  9 O     2.62323    0.01889   -0.23510
 10 O    -2.62323    0.01889   -0.23510
 11 O     0.00000   -0.03210    2.20120
 12 O    -0.00000    0.01910    0.01043
 13 Mo    0.00000   -0.16634   -0.03027
 14 Mo    0.00000   -0.00379   -0.01921
 15 O    -0.01433    0.01632    0.03685
 16 O     0.01433    0.01632    0.03685
 17 O     0.00000   -0.04710    0.62554
 18 O     0.00000   -0.01363   -0.04449
 19 Mo   -0.00000    0.02161    0.04899
 20 Mo    0.00000   -0.00281   -1.45957
 21 O    -0.11397    0.15263    0.22325
 22 O     0.11397    0.15263    0.22325
 23 O    -0.00000    0.01496   -0.06203
 24 O     0.00000   -0.00274    0.76496
 25 Mo    0.00000   -0.00263   -3.10589
 26 Mo    0.00000   -0.00217    2.36016
 27 O     2.47675   -0.00052   -0.41124
 28 O    -2.47675   -0.00052   -0.41124
 29 O    -0.00000    0.00650    2.29923
 30 O     0.00000   -0.01771   -3.01307
 31 Mo   -0.00000    0.25896   -0.09186
 32 Mo    0.00000   -0.01184    0.02154
 33 O     2.61374   -0.03240   -0.25431
 34 O    -2.61374   -0.03240   -0.25431
 35 O    -0.00000    0.03250    2.21814
 36 O     0.00000   -0.04126    0.03711
 37 Mo   -0.00000    0.13151   -0.09167
 38 Mo    0.00000    0.00803   -0.01852
 39 O    -0.01113   -0.00873    0.03544
 40 O     0.01113   -0.00873    0.03544
 41 O    -0.00000    0.02915    0.00053
 42 O     0.00000   -0.01711   -0.01068
 43 Mo    0.00000   -0.01069    0.07953
 44 Mo   -0.00000    0.22535   -1.12520
 45 O    -0.23593   -0.17003    0.21566
 46 O     0.23593   -0.17003    0.21566
 47 O     0.00000   -0.06869    0.00627
 48 O     0.00000   -0.00210    0.75925
 49 Mo   -0.00000    0.01610   -3.09073
 50 Mo   -0.00000    0.00412    2.34222
 51 O     2.47123    0.00019   -0.41266
 52 O    -2.47123    0.00019   -0.41266
 53 O    -0.00000    0.01778    2.31129
 54 O    -0.00000    0.00615   -3.00931
 55 Mo    0.00000   -0.02939    0.12893
 56 Mo    0.00000   -0.01641   -0.04398
 57 O     2.60329    0.02534   -0.26539
 58 O    -2.60329    0.02534   -0.26539
 59 O     0.00000   -0.07547    2.43057
 60 O     0.00000    0.00384    0.01882
 61 Mo    0.00000   -0.00347   -0.00073
 62 Mo    0.00000    0.00264   -0.01991
 63 O     0.00118    0.00263    0.00124
 64 O    -0.00118    0.00263    0.00124
 65 O    -0.00000    0.08894   -0.09986
 66 O     0.00000    0.00230    0.03007
 67 Mo   -0.00000    0.06750    0.03757
 68 Mo    0.00000   -0.09273    0.09231
 69 O     0.18236    0.14722   -0.21638
 70 O    -0.18236    0.14722   -0.21638
 71 O     0.00000   -0.03788   -0.03776
 72 N    -0.00000    7.16281    7.11646
 73 N     0.00000   -7.20564   -6.91877
 74 O     0.00000   -0.41313    1.28132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.166504   27.243581    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.030255   28.094348    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.395782   24.600189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:30:12  -3.53   +inf  -636.845476    4      1      
iter:   2  15:32:27  -3.69  -3.11  -636.938437    3      1      
iter:   3  15:34:42  -4.01  -2.56  -636.846287    3      1      
iter:   4  15:36:57  -4.39  -3.12  -636.833574    3      1      
iter:   5  15:39:12  -4.81  -3.82  -636.832382    3      1      
iter:   6  15:41:23  -4.75  -3.86  -636.832172    3      1      
iter:   7  15:43:36  -4.91  -4.09  -636.831553    3      1      
iter:   8  15:45:49  -5.01  -3.96  -636.831694    3      1      
iter:   9  15:48:04  -5.57  -4.19  -636.831296    3      1      
iter:  10  15:50:19  -5.76  -4.15  -636.831352    2      1      
iter:  11  15:52:35  -6.07  -4.40  -636.831309    3      1      
iter:  12  15:54:49  -6.14  -4.46  -636.831229    3      1      
iter:  13  15:57:04  -6.52  -4.51  -636.831448    2      1      
iter:  14  15:59:19  -6.68  -4.59  -636.831272    3      1      
iter:  15  16:01:32  -6.85  -4.72  -636.831451    2      1      
iter:  16  16:03:47  -7.18  -4.74  -636.831238    2      1      
iter:  17  16:06:03  -7.28  -4.56  -636.831339    2      1      
iter:  18  16:08:11  -7.68  -5.20  -636.831349    2      1      

Converged after 18 iterations.

Dipole moment: (-59.239848, -42.749019, -0.323285) |e|*Ang

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

Kinetic:       +201.755732
Potential:     -415.751691
External:        +0.000000
XC:            -435.031323
Entropy (-ST):   -1.245120
Local:          +12.818492
--------------------------
Free energy:   -637.453909
Extrapolated:  -636.831349

Fermi level: -5.16823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03915    0.04794
  0   319     -4.98416    0.03044
  0   320     -4.98398    0.03039
  0   321     -4.96305    0.02531

  1   318     -5.28433    0.33846
  1   319     -5.26459    0.32171
  1   320     -5.24389    0.30249
  1   321     -5.18499    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77299
  1 Mo    0.00000   -0.02201   -3.07131
  2 Mo    0.00000   -0.00338    2.35075
  3 O     2.47266    0.00123   -0.40984
  4 O    -2.47266    0.00123   -0.40984
  5 O     0.00000   -0.01741    2.31780
  6 O     0.00000    0.00120   -3.03517
  7 Mo    0.00000   -0.18081   -0.17427
  8 Mo   -0.00000    0.05387   -0.16419
  9 O     2.62339    0.01887   -0.23518
 10 O    -2.62339    0.01887   -0.23518
 11 O     0.00000   -0.03211    2.20131
 12 O    -0.00000    0.01902    0.01034
 13 Mo    0.00000   -0.16627   -0.02988
 14 Mo    0.00000   -0.00378   -0.01894
 15 O    -0.01431    0.01631    0.03702
 16 O     0.01431    0.01631    0.03702
 17 O     0.00000   -0.04741    0.62610
 18 O     0.00000   -0.01365   -0.04425
 19 Mo   -0.00000    0.02156    0.04874
 20 Mo    0.00000   -0.00191   -1.46087
 21 O    -0.11403    0.15267    0.22283
 22 O     0.11403    0.15267    0.22283
 23 O    -0.00000    0.01496   -0.06214
 24 O     0.00000   -0.00274    0.76505
 25 Mo    0.00000   -0.00262   -3.10580
 26 Mo    0.00000   -0.00216    2.36066
 27 O     2.47673   -0.00053   -0.41115
 28 O    -2.47673   -0.00053   -0.41115
 29 O    -0.00000    0.00650    2.29906
 30 O     0.00000   -0.01771   -3.01344
 31 Mo   -0.00000    0.25896   -0.09199
 32 Mo    0.00000   -0.01185    0.02150
 33 O     2.61391   -0.03239   -0.25440
 34 O    -2.61391   -0.03239   -0.25440
 35 O    -0.00000    0.03250    2.21826
 36 O     0.00000   -0.04126    0.03702
 37 Mo   -0.00000    0.13193   -0.09121
 38 Mo    0.00000    0.00803   -0.01807
 39 O    -0.01107   -0.00874    0.03556
 40 O     0.01107   -0.00874    0.03556
 41 O    -0.00000    0.02869    0.00026
 42 O     0.00000   -0.01716   -0.01065
 43 Mo    0.00000   -0.01060    0.07938
 44 Mo   -0.00000    0.22693   -1.10724
 45 O    -0.23576   -0.16993    0.21474
 46 O     0.23576   -0.16993    0.21474
 47 O     0.00000   -0.06826    0.00591
 48 O     0.00000   -0.00210    0.75932
 49 Mo   -0.00000    0.01611   -3.09062
 50 Mo   -0.00000    0.00412    2.34271
 51 O     2.47121    0.00019   -0.41256
 52 O    -2.47121    0.00019   -0.41256
 53 O    -0.00000    0.01779    2.31114
 54 O    -0.00000    0.00614   -3.00968
 55 Mo    0.00000   -0.02938    0.12879
 56 Mo    0.00000   -0.01639   -0.04403
 57 O     2.60344    0.02533   -0.26548
 58 O    -2.60344    0.02533   -0.26548
 59 O     0.00000   -0.07546    2.43069
 60 O     0.00000    0.00382    0.01879
 61 Mo    0.00000   -0.00352   -0.00059
 62 Mo    0.00000    0.00263   -0.01955
 63 O     0.00121    0.00265    0.00141
 64 O    -0.00121    0.00265    0.00141
 65 O    -0.00000    0.08865   -0.09907
 66 O     0.00000    0.00224    0.03022
 67 Mo   -0.00000    0.06688    0.03754
 68 Mo    0.00000   -0.09185    0.09132
 69 O     0.18029    0.14570   -0.21458
 70 O    -0.18029    0.14570   -0.21458
 71 O     0.00000   -0.03768   -0.03775
 72 N    -0.00000    7.35117    7.41528
 73 N     0.00000   -7.36367   -7.18805
 74 O     0.00000   -0.41565    1.26085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.164504   27.237343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.026068   28.098909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.394344   24.600201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:20:28  -3.46   +inf  -636.802524    4      1      
iter:   2  16:22:41  -3.30  -2.91  -637.151128    3      1      
iter:   3  16:24:56  -3.70  -2.29  -636.790353    3      1      
iter:   4  16:27:10  -4.05  -2.97  -636.770795    3      1      
iter:   5  16:29:34  -4.57  -3.76  -636.769424    3      1      
iter:   6  16:32:05  -4.62  -3.85  -636.768863    3      1      
iter:   7  16:34:36  -4.73  -4.03  -636.768095    3      1      
iter:   8  16:37:08  -4.88  -3.93  -636.769688    3      1      
iter:   9  16:39:40  -5.04  -3.70  -636.767615    3      1      
iter:  10  16:42:13  -5.49  -4.01  -636.767636    3      1      
iter:  11  16:44:45  -6.23  -4.29  -636.767810    2      1      
iter:  12  16:47:17  -6.31  -4.33  -636.767641    3      1      
iter:  13  16:49:50  -6.31  -4.52  -636.767678    3      1      
iter:  14  16:52:23  -6.33  -4.58  -636.767698    3      1      
iter:  15  16:54:54  -6.74  -4.75  -636.767415    2      1      
iter:  16  16:57:18  -6.72  -4.33  -636.767757    2      1      
iter:  17  16:59:41  -7.01  -4.68  -636.767677    2      1      
iter:  18  17:02:01  -7.28  -4.86  -636.767669    2      1      
iter:  19  17:04:20  -7.65  -5.06  -636.767658    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239876, -42.748681, -0.323361) |e|*Ang

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

Kinetic:       +201.173838
Potential:     -415.255602
External:        +0.000000
XC:            -434.881045
Entropy (-ST):   -1.245128
Local:          +12.817714
--------------------------
Free energy:   -637.390222
Extrapolated:  -636.767658

Fermi level: -5.16855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03947    0.04794
  0   319     -4.98449    0.03044
  0   320     -4.98429    0.03039
  0   321     -4.96335    0.02530

  1   318     -5.28465    0.33845
  1   319     -5.26489    0.32169
  1   320     -5.24423    0.30251
  1   321     -5.18531    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77278
  1 Mo    0.00000   -0.02202   -3.07158
  2 Mo    0.00000   -0.00338    2.34979
  3 O     2.47270    0.00122   -0.41006
  4 O    -2.47270    0.00122   -0.41006
  5 O     0.00000   -0.01742    2.31794
  6 O     0.00000    0.00120   -3.03487
  7 Mo    0.00000   -0.18079   -0.17414
  8 Mo   -0.00000    0.05389   -0.16413
  9 O     2.62329    0.01888   -0.23509
 10 O    -2.62329    0.01888   -0.23509
 11 O     0.00000   -0.03212    2.20141
 12 O    -0.00000    0.01894    0.01050
 13 Mo    0.00000   -0.16621   -0.02998
 14 Mo    0.00000   -0.00377   -0.01890
 15 O    -0.01431    0.01633    0.03707
 16 O     0.01431    0.01633    0.03707
 17 O     0.00000   -0.04749    0.62554
 18 O     0.00000   -0.01365   -0.04434
 19 Mo   -0.00000    0.02144    0.04949
 20 Mo    0.00000   -0.00143   -1.45844
 21 O    -0.11402    0.15261    0.22360
 22 O     0.11402    0.15261    0.22360
 23 O    -0.00000    0.01520   -0.06130
 24 O     0.00000   -0.00274    0.76483
 25 Mo    0.00000   -0.00261   -3.10606
 26 Mo    0.00000   -0.00216    2.35969
 27 O     2.47677   -0.00053   -0.41137
 28 O    -2.47677   -0.00053   -0.41137
 29 O    -0.00000    0.00650    2.29919
 30 O     0.00000   -0.01771   -3.01315
 31 Mo   -0.00000    0.25894   -0.09186
 32 Mo    0.00000   -0.01187    0.02153
 33 O     2.61381   -0.03240   -0.25430
 34 O    -2.61381   -0.03240   -0.25430
 35 O    -0.00000    0.03251    2.21832
 36 O     0.00000   -0.04126    0.03717
 37 Mo   -0.00000    0.13236   -0.09117
 38 Mo   -0.00000    0.00806   -0.01814
 39 O    -0.01108   -0.00875    0.03563
 40 O     0.01108   -0.00875    0.03563
 41 O    -0.00000    0.02841   -0.00089
 42 O     0.00000   -0.01709   -0.01062
 43 Mo    0.00000   -0.01054    0.08042
 44 Mo   -0.00000    0.22313   -1.11684
 45 O    -0.23534   -0.17033    0.21484
 46 O     0.23534   -0.17033    0.21484
 47 O     0.00000   -0.06817    0.00693
 48 O     0.00000   -0.00210    0.75911
 49 Mo   -0.00000    0.01611   -3.09088
 50 Mo   -0.00000    0.00413    2.34173
 51 O     2.47126    0.00020   -0.41279
 52 O    -2.47126    0.00020   -0.41279
 53 O    -0.00000    0.01779    2.31128
 54 O    -0.00000    0.00615   -3.00939
 55 Mo    0.00000   -0.02939    0.12894
 56 Mo    0.00000   -0.01638   -0.04397
 57 O     2.60334    0.02533   -0.26539
 58 O    -2.60334    0.02533   -0.26539
 59 O     0.00000   -0.07546    2.43070
 60 O     0.00000    0.00383    0.01895
 61 Mo    0.00000   -0.00371   -0.00085
 62 Mo    0.00000    0.00257   -0.01956
 63 O     0.00119    0.00264    0.00146
 64 O    -0.00119    0.00264    0.00146
 65 O    -0.00000    0.08833   -0.09953
 66 O     0.00000    0.00219    0.03012
 67 Mo   -0.00000    0.06668    0.03886
 68 Mo    0.00000   -0.09089    0.09387
 69 O     0.17928    0.14521   -0.21253
 70 O    -0.17928    0.14521   -0.21253
 71 O     0.00000   -0.03773   -0.03663
 72 N    -0.00000    7.53148    7.68997
 73 N     0.00000   -7.54627   -7.52752
 74 O     0.00000   -0.41381    1.27007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.161123   27.231209    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.021205   28.104356    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.394237   24.600087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:11:14  -3.37   +inf  -636.732220    4      1      
iter:   2  17:13:48  -3.23  -2.86  -637.156183    4      1      
iter:   3  17:16:21  -3.61  -2.25  -636.717566    3      1      
iter:   4  17:18:54  -3.97  -2.92  -636.693216    3      1      
iter:   5  17:21:25  -4.49  -3.68  -636.691459    3      1      
iter:   6  17:23:56  -4.51  -3.77  -636.690592    3      1      
iter:   7  17:26:27  -4.62  -3.96  -636.689612    3      1      
iter:   8  17:28:57  -4.76  -3.85  -636.691420    3      1      
iter:   9  17:31:28  -4.90  -3.63  -636.688918    3      1      
iter:  10  17:33:59  -5.31  -3.90  -636.688873    3      1      
iter:  11  17:36:31  -6.07  -4.21  -636.689074    2      1      
iter:  12  17:39:03  -6.15  -4.27  -636.688887    3      1      
iter:  13  17:41:35  -6.17  -4.45  -636.688912    3      1      
iter:  14  17:44:09  -6.18  -4.51  -636.688939    3      1      
iter:  15  17:46:42  -6.62  -4.65  -636.688603    3      1      
iter:  16  17:49:16  -6.55  -4.25  -636.688973    2      1      
iter:  17  17:51:48  -6.78  -4.65  -636.688899    2      1      
iter:  18  17:54:21  -7.11  -4.73  -636.688889    2      1      
iter:  19  17:56:53  -7.41  -4.98  -636.688877    2      1      

Converged after 19 iterations.

Dipole moment: (-59.239890, -42.748526, -0.322710) |e|*Ang

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

Kinetic:       +200.507292
Potential:     -414.686336
External:        +0.000000
XC:            -434.704809
Entropy (-ST):   -1.245133
Local:          +12.817542
--------------------------
Free energy:   -637.311443
Extrapolated:  -636.688877

Fermi level: -5.16806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03897    0.04793
  0   319     -4.98399    0.03044
  0   320     -4.98379    0.03039
  0   321     -4.96286    0.02530

  1   318     -5.28415    0.33845
  1   319     -5.26438    0.32167
  1   320     -5.24375    0.30252
  1   321     -5.18481    0.24079



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.77274
  1 Mo    0.00000   -0.02203   -3.07159
  2 Mo    0.00000   -0.00338    2.34960
  3 O     2.47270    0.00122   -0.41006
  4 O    -2.47270    0.00122   -0.41006
  5 O     0.00000   -0.01742    2.31793
  6 O     0.00000    0.00120   -3.03479
  7 Mo    0.00000   -0.18078   -0.17419
  8 Mo   -0.00000    0.05389   -0.16420
  9 O     2.62324    0.01888   -0.23513
 10 O    -2.62324    0.01888   -0.23513
 11 O     0.00000   -0.03212    2.20134
 12 O    -0.00000    0.01893    0.01049
 13 Mo    0.00000   -0.16622   -0.03003
 14 Mo    0.00000   -0.00377   -0.01887
 15 O    -0.01431    0.01633    0.03707
 16 O     0.01431    0.01633    0.03707
 17 O     0.00000   -0.04748    0.62547
 18 O     0.00000   -0.01366   -0.04429
 19 Mo   -0.00000    0.02137    0.04935
 20 Mo    0.00000   -0.00142   -1.45770
 21 O    -0.11397    0.15261    0.22353
 22 O     0.11397    0.15261    0.22353
 23 O    -0.00000    0.01526   -0.06064
 24 O     0.00000   -0.00274    0.76479
 25 Mo    0.00000   -0.00261   -3.10606
 26 Mo    0.00000   -0.00217    2.35949
 27 O     2.47677   -0.00053   -0.41137
 28 O    -2.47677   -0.00053   -0.41137
 29 O    -0.00000    0.00650    2.29917
 30 O     0.00000   -0.01771   -3.01306
 31 Mo   -0.00000    0.25894   -0.09191
 32 Mo    0.00000   -0.01187    0.02146
 33 O     2.61374   -0.03240   -0.25434
 34 O    -2.61374   -0.03240   -0.25434
 35 O    -0.00000    0.03252    2.21825
 36 O     0.00000   -0.04126    0.03716
 37 Mo   -0.00000    0.13243   -0.09119
 38 Mo   -0.00000    0.00807   -0.01818
 39 O    -0.01108   -0.00875    0.03564
 40 O     0.01108   -0.00875    0.03564
 41 O    -0.00000    0.02839   -0.00115
 42 O     0.00000   -0.01710   -0.01060
 43 Mo    0.00000   -0.01045    0.08039
 44 Mo   -0.00000    0.22115   -1.12353
 45 O    -0.23518   -0.17050    0.21470
 46 O     0.23518   -0.17050    0.21470
 47 O     0.00000   -0.06832    0.00745
 48 O     0.00000   -0.00209    0.75908
 49 Mo   -0.00000    0.01610   -3.09088
 50 Mo   -0.00000    0.00413    2.34154
 51 O     2.47125    0.00020   -0.41278
 52 O    -2.47125    0.00020   -0.41278
 53 O    -0.00000    0.01780    2.31127
 54 O    -0.00000    0.00615   -3.00931
 55 Mo    0.00000   -0.02940    0.12890
 56 Mo    0.00000   -0.01639   -0.04404
 57 O     2.60328    0.02533   -0.26542
 58 O    -2.60328    0.02533   -0.26542
 59 O     0.00000   -0.07547    2.43061
 60 O     0.00000    0.00383    0.01894
 61 Mo    0.00000   -0.00374   -0.00092
 62 Mo    0.00000    0.00256   -0.01955
 63 O     0.00120    0.00264    0.00146
 64 O    -0.00120    0.00264    0.00146
 65 O    -0.00000    0.08833   -0.09959
 66 O     0.00000    0.00220    0.03005
 67 Mo   -0.00000    0.06664    0.03909
 68 Mo    0.00000   -0.09082    0.09448
 69 O     0.17925    0.14531   -0.21251
 70 O    -0.17925    0.14531   -0.21251
 71 O     0.00000   -0.03760   -0.03603
 72 N    -0.00000    7.71463    8.01493
 73 N     0.00000   -7.77786   -7.92940
 74 O     0.00000   -0.41212    1.27760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.155868   27.225710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.015234   28.110259    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.396170   24.599794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:07:23  -3.31   +inf  -636.647995    4      1      
iter:   2  18:10:01  -3.19  -2.85  -637.103848    4      1      
iter:   3  18:12:36  -3.56  -2.23  -636.632187    3      1      
iter:   4  18:15:08  -3.91  -2.90  -636.605906    3      1      
iter:   5  18:17:41  -4.45  -3.65  -636.603942    3      1      
iter:   6  18:20:14  -4.46  -3.74  -636.602951    3      1      
iter:   7  18:22:46  -4.59  -3.93  -636.601902    3      1      
iter:   8  18:25:19  -4.72  -3.83  -636.603613    3      1      
iter:   9  18:27:51  -4.86  -3.63  -636.601127    3      1      
iter:  10  18:30:22  -5.23  -3.86  -636.601049    3      1      
iter:  11  18:32:53  -5.99  -4.18  -636.601268    2      1      
iter:  12  18:35:24  -6.08  -4.25  -636.601060    3      1      
iter:  13  18:37:56  -6.10  -4.43  -636.601082    3      1      
iter:  14  18:40:29  -6.13  -4.48  -636.601115    3      1      
iter:  15  18:43:01  -6.59  -4.61  -636.600775    2      1      
iter:  16  18:45:34  -6.50  -4.24  -636.601139    2      1      
iter:  17  18:48:07  -6.72  -4.63  -636.601063    2      1      
iter:  18  18:50:40  -7.05  -4.69  -636.601056    2      1      
iter:  19  18:53:12  -7.32  -4.93  -636.601044    1      1      
iter:  20  18:55:45  -7.57  -4.98  -636.601030    2      1      

Converged after 20 iterations.

Dipole moment: (-59.239890, -42.748543, -0.322149) |e|*Ang

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

Kinetic:       +199.796951
Potential:     -414.074501
External:        +0.000000
XC:            -434.517508
Entropy (-ST):   -1.245167
Local:          +12.816611
--------------------------
Free energy:   -637.223613
Extrapolated:  -636.601030

Fermi level: -5.16749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.03853    0.04798
  0   319     -4.98342    0.03044
  0   320     -4.98321    0.03038
  0   321     -4.96229    0.02530

  1   318     -5.28358    0.33844
  1   319     -5.26392    0.32176
  1   320     -5.24308    0.30242
  1   321     -5.18432    0.24087



Forces in eV/Ang:
  0 O    -0.00000    0.00686    0.77238
  1 Mo    0.00000   -0.02202   -3.07230
  2 Mo    0.00000   -0.00338    2.34866
  3 O     2.47287    0.00122   -0.41054
  4 O    -2.47287    0.00122   -0.41054
  5 O     0.00000   -0.01742    2.31821
  6 O     0.00000    0.00119   -3.03457
  7 Mo    0.00000   -0.18079   -0.17382
  8 Mo   -0.00000    0.05388   -0.16393
  9 O     2.62331    0.01886   -0.23495
 10 O    -2.62331    0.01886   -0.23495
 11 O     0.00000   -0.03214    2.20149
 12 O    -0.00000    0.01903    0.01066
 13 Mo    0.00000   -0.16620   -0.03001
 14 Mo    0.00000   -0.00380   -0.01877
 15 O    -0.01447    0.01633    0.03703
 16 O     0.01447    0.01633    0.03703
 17 O     0.00000   -0.04702    0.62504
 18 O     0.00000   -0.01359   -0.04435
 19 Mo   -0.00000    0.02134    0.05067
 20 Mo    0.00000   -0.00222   -1.45566
 21 O    -0.11403    0.15249    0.22480
 22 O     0.11403    0.15249    0.22480
 23 O    -0.00000    0.01505   -0.06087
 24 O     0.00000   -0.00274    0.76444
 25 Mo    0.00000   -0.00261   -3.10679
 26 Mo    0.00000   -0.00217    2.35854
 27 O     2.47693   -0.00052   -0.41186
 28 O    -2.47693   -0.00052   -0.41186
 29 O    -0.00000    0.00650    2.29943
 30 O     0.00000   -0.01773   -3.01287
 31 Mo   -0.00000    0.25894   -0.09153
 32 Mo    0.00000   -0.01184    0.02175
 33 O     2.61383   -0.03239   -0.25417
 34 O    -2.61383   -0.03239   -0.25417
 35 O    -0.00000    0.03251    2.21842
 36 O     0.00000   -0.04127    0.03725
 37 Mo   -0.00000    0.13203   -0.09118
 38 Mo   -0.00000    0.00809   -0.01782
 39 O    -0.01116   -0.00877    0.03563
 40 O     0.01116   -0.00877    0.03563
 41 O    -0.00000    0.02875   -0.00056
 42 O     0.00000   -0.01705   -0.01074
 43 Mo    0.00000   -0.01028    0.08120
 44 Mo   -0.00000    0.22217   -1.12248
 45 O    -0.23558   -0.17022    0.21651
 46 O     0.23558   -0.17022    0.21651
 47 O     0.00000   -0.06785    0.00705
 48 O     0.00000   -0.00211    0.75872
 49 Mo   -0.00000    0.01610   -3.09161
 50 Mo   -0.00000    0.00413    2.34059
 51 O     2.47142    0.00019   -0.41327
 52 O    -2.47142    0.00019   -0.41327
 53 O    -0.00000    0.01779    2.31157
 54 O    -0.00000    0.00617   -3.00909
 55 Mo    0.00000   -0.02938    0.12927
 56 Mo    0.00000   -0.01641   -0.04380
 57 O     2.60334    0.02535   -0.26525
 58 O    -2.60334    0.02535   -0.26525
 59 O     0.00000   -0.07544    2.43083
 60 O     0.00000    0.00383    0.01899
 61 Mo    0.00000   -0.00375   -0.00059
 62 Mo    0.00000    0.00257   -0.01940
 63 O     0.00101    0.00266    0.00140
 64 O    -0.00101    0.00266    0.00140
 65 O    -0.00000    0.08847   -0.10012
 66 O     0.00000    0.00217    0.03010
 67 Mo   -0.00000    0.06691    0.04012
 68 Mo    0.00000   -0.09186    0.09574
 69 O     0.18101    0.14650   -0.21363
 70 O    -0.18101    0.14650   -0.21363
 71 O     0.00000   -0.03820   -0.03659
 72 N    -0.00000    7.91005    8.40253
 73 N     0.00000   -8.06009   -8.26078
 74 O     0.00000   -0.40817    1.27568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.488801    1.381979   17.530031    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.488801    0.031757   19.010579    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.000000    1.388607   19.016807    ( 0.0000,  0.0000,  0.0000)
  15 O      1.497713   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  16 O      5.479890   -0.007784   19.027944    ( 0.0000,  0.0000,  0.0000)
  17 O      3.488801    1.382506   20.570798    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.392740   20.958052    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.000000    0.192468   22.566264    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.488801    1.298918   22.496154    ( 0.0000,  0.0000,  0.0000)
  21 O      5.039080   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  22 O      1.938523   -0.011685   22.515740    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000000    1.439936   24.063933    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.488801    4.155055   17.526780    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.488801    2.802963   19.097003    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.000000    4.195212   19.158991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.498662    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  40 O      5.478941    2.769513   19.023639    ( 0.0000,  0.0000,  0.0000)
  41 O      3.488801    4.153541   20.534457    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.160718   21.077281    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.000000    2.622667   22.550788    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.488801    4.122462   22.966545    ( 0.0000,  0.0000,  0.0000)
  45 O      4.941922    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  46 O      2.035681    2.741049   22.546535    ( 0.0000,  0.0000,  0.0000)
  47 O      0.000000    4.170088   23.836834    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.488801    6.926534   17.532852    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.488801    5.487664   19.060353    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000000    6.874943   19.115476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.527871    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  64 O      5.449732    5.534654   19.048328    ( 0.0000,  0.0000,  0.0000)
  65 O      3.488801    6.944728   20.546153    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    6.851334   21.117189    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.000000    5.628710   22.783558    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.488801    7.009341   22.391735    ( 0.0000,  0.0000,  0.0000)
  69 O      4.922508    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.055095    5.571488   22.623317    ( 0.0000,  0.0000,  0.0000)
  71 O      0.000000    6.965557   23.976032    ( 0.0000,  0.0000,  0.0000)
  72 N      3.488801    3.148629   27.220808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    4.007956   28.117114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    4.399727   24.599161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:05:32  -3.19   +inf  -636.592230    4      1      
iter:   2  19:08:09  -2.86  -2.68  -637.817790    3      1      
iter:   3  19:10:44  -3.29  -2.02  -636.544186    4      1      
iter:   4  19:13:18  -3.64  -2.81  -636.506349    3      1      
iter:   5  19:15:50  -4.24  -3.58  -636.504415    3      1      
iter:   6  19:18:22  -4.33  -3.70  -636.503043    3      1      
iter:   7  19:20:55  -4.44  -3.86  -636.501704    3      1      
iter:   8  19:23:27  -4.61  -3.81  -636.504203    3      1      
iter:   9  19:25:59  -4.92  -3.56  -636.500670    3      1      
iter:  10  19:28:30  -4.99  -3.82  -636.500491    3      1      
iter:  11  19:31:02  -5.75  -4.10  -636.500764    3      1      
iter:  12  19:33:33  -5.88  -4.14  -636.500610    2      1      
