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

User:   hao@node045.cluster
Date:   Thu May 13 14:50:02 2021
Arch:   x86_64
Pid:    3213
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Mo-setup:
  name: Molybdenum
  id: d3ae7a3aa3388db264b1440cb8947821
  Z: 42
  valence: 14
  core: 28
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Mo.RPBE.gz
  cutoffs: 1.20(comp), 2.16(filt), 1.42(core), lmax=2
  valence states:
                energy  radius
    4s(2.00)   -64.254   1.238
    5s(1.00)    -3.985   1.238
    4p(6.00)   -38.450   1.296
    5p(0.00)    -1.035   1.296
    4d(5.00)    -3.699   1.296
    *d          23.512   1.296

  Using partial waves for Mo as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -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: 151.43 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

                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.353306   24.662004    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.823995   25.671977    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.926484   24.716294    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:53:04  +0.94   +inf  -772.576167    3      1      
iter:   2  14:55:19  +0.14  -0.93  -729.347756    34     1      
iter:   3  14:57:33  +0.41  -0.99  -677.014325    37     1      
iter:   4  14:59:47  +0.39  -1.15  -862.987588    37     1      
iter:   5  15:02:02  -0.40  -0.88  -650.124910    35     1      
iter:   6  15:04:16  -0.44  -1.31  -644.344556    4      1      
iter:   7  15:06:31  -1.02  -1.37  -638.238538    34     1      
iter:   8  15:08:45  -1.57  -1.44  -638.029501    3      1      
iter:   9  15:11:00  -1.22  -1.45  -641.012959    38     1      
iter:  10  15:13:14  -1.68  -1.48  -639.916531    35     1      
iter:  11  15:15:28  -1.58  -1.51  -638.720625    3      1      
iter:  12  15:17:43  -1.52  -1.65  -638.273088    36     1      
iter:  13  15:19:57  -1.60  -1.84  -638.194133    3      1      
iter:  14  15:22:11  -1.94  -2.04  -637.752661    3      1      
iter:  15  15:24:26  -2.16  -2.18  -637.319419    4      1      
iter:  16  15:26:40  -2.46  -2.37  -637.418060    4      1      
iter:  17  15:28:55  -2.44  -2.30  -637.277049    3      1      
iter:  18  15:31:10  -3.13  -2.49  -637.346350    3      1      
iter:  19  15:33:26  -3.21  -2.34  -637.263464    3      1      
iter:  20  15:35:41  -3.07  -2.49  -637.223751    3      1      
iter:  21  15:37:55  -3.41  -2.63  -637.227851    3      1      
iter:  22  15:40:11  -3.47  -2.68  -637.242603    3      1      
iter:  23  15:42:24  -3.66  -2.82  -637.233275    3      1      
iter:  24  15:44:39  -3.90  -2.99  -637.237346    2      1      
iter:  25  15:46:47  -4.51  -3.05  -637.237343    3      1      
iter:  26  15:48:58  -4.67  -3.08  -637.236986    3      1      
iter:  27  15:51:12  -4.41  -3.16  -637.237077    3      1      
iter:  28  15:53:27  -4.46  -3.29  -637.233542    3      1      
iter:  29  15:55:41  -4.84  -3.40  -637.236699    3      1      
iter:  30  15:57:55  -5.00  -3.51  -637.233944    2      1      
iter:  31  16:00:10  -5.44  -3.64  -637.234584    3      1      
iter:  32  16:02:24  -5.52  -3.88  -637.234711    2      1      
iter:  33  16:04:39  -5.70  -4.06  -637.234734    3      1      
iter:  34  16:06:53  -5.96  -4.10  -637.235130    2      1      
iter:  35  16:09:08  -6.50  -4.17  -637.234930    2      1      
iter:  36  16:11:22  -6.59  -4.30  -637.235086    2      1      
iter:  37  16:13:32  -6.80  -4.30  -637.234943    2      1      
iter:  38  16:15:41  -7.00  -4.48  -637.234884    2      1      
iter:  39  16:17:56  -7.43  -4.65  -637.234893    2      1      

Converged after 39 iterations.

Dipole moment: (-59.240288, -42.809278, -0.339460) |e|*Ang

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

Kinetic:       +209.612035
Potential:     -421.481440
External:        +0.000000
XC:            -437.739634
Entropy (-ST):   -1.251490
Local:          +12.999891
--------------------------
Free energy:   -637.860637
Extrapolated:  -637.234893

Fermi level: -5.18483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05565    0.04790
  0   319     -5.00247    0.03089
  0   320     -4.98922    0.02753
  0   321     -4.97375    0.02401

  1   318     -5.30216    0.33944
  1   319     -5.28148    0.32197
  1   320     -5.26147    0.30343
  1   321     -5.20220    0.24147



Forces in eV/Ang:
  0 O    -0.00000    0.00761    0.77640
  1 Mo    0.00000   -0.01601   -3.06140
  2 Mo    0.00000   -0.00289    2.34795
  3 O     2.47131    0.00124   -0.42363
  4 O    -2.47131    0.00124   -0.42363
  5 O     0.00000   -0.01649    2.32722
  6 O     0.00000    0.00157   -3.01542
  7 Mo    0.00000   -0.18034   -0.17257
  8 Mo   -0.00000    0.05416   -0.14161
  9 O     2.62106    0.01768   -0.24730
 10 O    -2.62106    0.01768   -0.24730
 11 O     0.00000   -0.03391    2.19887
 12 O     0.00000   -0.00001    0.00070
 13 Mo   -0.00000    0.01838    0.00695
 14 Mo    0.00000    0.00092   -0.00747
 15 O    -0.00381    0.00138   -0.00021
 16 O     0.00381    0.00138   -0.00021
 17 O    -0.00000    0.08137   -0.16719
 18 O     0.00000   -0.00315    0.00124
 19 Mo   -0.00000    0.02685    0.07277
 20 Mo    0.00000   -0.25802   -0.31078
 21 O    -0.04991   -0.00533   -0.00283
 22 O     0.04991   -0.00533   -0.00283
 23 O     0.00000   -0.03201   -0.05758
 24 O     0.00000   -0.00283    0.77557
 25 Mo    0.00000   -0.01436   -3.09836
 26 Mo    0.00000   -0.00244    2.35699
 27 O     2.47540   -0.00088   -0.42462
 28 O    -2.47540   -0.00088   -0.42462
 29 O    -0.00000    0.01068    2.31171
 30 O     0.00000   -0.01784   -2.99387
 31 Mo   -0.00000    0.25820   -0.09256
 32 Mo    0.00000   -0.00751    0.06696
 33 O     2.60728   -0.03365   -0.26640
 34 O    -2.60728   -0.03365   -0.26640
 35 O    -0.00000    0.03242    2.21719
 36 O    -0.00000    0.00701   -0.00067
 37 Mo    0.00000   -0.01969   -0.00622
 38 Mo    0.00000   -0.00135   -0.00659
 39 O     0.00157    0.00359    0.00264
 40 O    -0.00157    0.00359    0.00264
 41 O     0.00000   -0.04161    0.11587
 42 O    -0.00000    0.00742   -0.01257
 43 Mo   -0.00000    0.02663   -0.02398
 44 Mo    0.00000   -0.60024    2.53075
 45 O     0.09117    0.05255   -0.07041
 46 O    -0.09117    0.05255   -0.07041
 47 O    -0.00000    0.03997   -0.03490
 48 O     0.00000   -0.00271    0.76600
 49 Mo   -0.00000    0.02039   -3.08328
 50 Mo   -0.00000    0.00428    2.33979
 51 O     2.46991    0.00038   -0.42616
 52 O    -2.46991    0.00038   -0.42616
 53 O    -0.00000    0.01569    2.32784
 54 O    -0.00000    0.00664   -2.99074
 55 Mo    0.00000   -0.02845    0.12795
 56 Mo    0.00000   -0.02260   -0.00901
 57 O     2.59806    0.02604   -0.27918
 58 O    -2.59806    0.02604   -0.27918
 59 O     0.00000   -0.07580    2.42775
 60 O     0.00000   -0.00661    0.00361
 61 Mo   -0.00000    0.04496   -0.04092
 62 Mo    0.00000    0.00150   -0.01446
 63 O     0.00042    0.00256    0.00841
 64 O    -0.00042    0.00256    0.00841
 65 O     0.00000   -0.03178    0.00999
 66 O     0.00000   -0.00261    0.01396
 67 Mo    0.00000   -0.05380   -0.00032
 68 Mo   -0.00000    0.10827    0.03154
 69 O    -0.11087   -0.13216    0.17086
 70 O     0.11087   -0.13216    0.17086
 71 O    -0.00000    0.01871   -0.02680
 72 N     0.00000   -0.00653    0.41937
 73 N     0.00000   -0.97466    0.50546
 74 O    -0.00000    1.75886   -3.13559

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.355960   24.662475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.823535   25.671871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.929341   24.718048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:39  -4.18   +inf  -637.244550    3      1      
iter:   2  16:55:55  -3.58  -3.07  -637.519041    3      1      
iter:   3  16:58:10  -3.88  -2.40  -637.234101    3      1      
iter:   4  17:00:25  -4.43  -3.55  -637.235203    3      1      
iter:   5  17:02:39  -5.07  -4.01  -637.234798    3      1      
iter:   6  17:04:54  -5.18  -4.26  -637.235039    3      1      
iter:   7  17:07:06  -5.42  -4.19  -637.234806    2      1      
iter:   8  17:09:14  -5.84  -4.51  -637.235053    2      1      
iter:   9  17:11:29  -6.05  -4.29  -637.234723    2      1      
iter:  10  17:13:44  -6.42  -4.71  -637.234757    2      1      
iter:  11  17:16:00  -6.63  -4.89  -637.234738    2      1      
iter:  12  17:18:15  -6.72  -4.95  -637.234733    2      1      
iter:  13  17:20:31  -7.07  -4.84  -637.234760    2      1      
iter:  14  17:22:45  -7.43  -5.09  -637.234756    2      1      

Converged after 14 iterations.

Dipole moment: (-59.240096, -42.810111, -0.339978) |e|*Ang

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

Kinetic:       +210.072353
Potential:     -421.870083
External:        +0.000000
XC:            -437.814242
Entropy (-ST):   -1.251411
Local:          +13.002922
--------------------------
Free energy:   -637.860461
Extrapolated:  -637.234756

Fermi level: -5.18523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05605    0.04790
  0   319     -5.00290    0.03090
  0   320     -4.98961    0.02753
  0   321     -4.97430    0.02404

  1   318     -5.30258    0.33945
  1   319     -5.28198    0.32205
  1   320     -5.26186    0.30342
  1   321     -5.20260    0.24147



Forces in eV/Ang:
  0 O    -0.00000    0.00761    0.77545
  1 Mo    0.00000   -0.01603   -3.06151
  2 Mo    0.00000   -0.00290    2.34830
  3 O     2.47269    0.00125   -0.42396
  4 O    -2.47269    0.00125   -0.42396
  5 O     0.00000   -0.01651    2.32802
  6 O     0.00000    0.00152   -3.01819
  7 Mo    0.00000   -0.18020   -0.17339
  8 Mo   -0.00000    0.05428   -0.14240
  9 O     2.62224    0.01768   -0.24837
 10 O    -2.62224    0.01768   -0.24837
 11 O     0.00000   -0.03390    2.19906
 12 O     0.00000    0.00051   -0.00046
 13 Mo   -0.00000    0.01776    0.00612
 14 Mo    0.00000    0.00087   -0.00776
 15 O    -0.00363    0.00115   -0.00096
 16 O     0.00363    0.00115   -0.00096
 17 O    -0.00000    0.07892   -0.16328
 18 O     0.00000   -0.00302   -0.00239
 19 Mo   -0.00000    0.02550    0.07380
 20 Mo    0.00000   -0.25016   -0.31222
 21 O    -0.04667   -0.00395    0.00058
 22 O     0.04667   -0.00395    0.00058
 23 O     0.00000   -0.03207   -0.05101
 24 O     0.00000   -0.00283    0.77459
 25 Mo    0.00000   -0.01437   -3.09847
 26 Mo    0.00000   -0.00244    2.35737
 27 O     2.47677   -0.00088   -0.42495
 28 O    -2.47677   -0.00088   -0.42495
 29 O    -0.00000    0.01067    2.31255
 30 O     0.00000   -0.01777   -2.99657
 31 Mo   -0.00000    0.25809   -0.09340
 32 Mo    0.00000   -0.00757    0.06622
 33 O     2.60842   -0.03363   -0.26735
 34 O    -2.60842   -0.03363   -0.26735
 35 O    -0.00000    0.03253    2.21806
 36 O    -0.00000    0.00705   -0.00237
 37 Mo    0.00000   -0.02096   -0.00594
 38 Mo    0.00000   -0.00147   -0.00699
 39 O     0.00206    0.00366    0.00130
 40 O    -0.00206    0.00366    0.00130
 41 O     0.00000   -0.04083    0.12069
 42 O    -0.00000    0.00778   -0.01371
 43 Mo   -0.00000    0.02766   -0.02237
 44 Mo    0.00000   -0.59343    2.56967
 45 O     0.09149    0.05379   -0.06749
 46 O    -0.09149    0.05379   -0.06749
 47 O    -0.00000    0.03921   -0.03029
 48 O     0.00000   -0.00271    0.76498
 49 Mo   -0.00000    0.02042   -3.08337
 50 Mo   -0.00000    0.00428    2.34018
 51 O     2.47129    0.00037   -0.42650
 52 O    -2.47129    0.00037   -0.42650
 53 O    -0.00000    0.01572    2.32856
 54 O    -0.00000    0.00667   -2.99342
 55 Mo    0.00000   -0.02847    0.12701
 56 Mo    0.00000   -0.02267   -0.00985
 57 O     2.59916    0.02602   -0.28022
 58 O    -2.59916    0.02602   -0.28022
 59 O     0.00000   -0.07596    2.42862
 60 O     0.00000   -0.00716    0.00222
 61 Mo   -0.00000    0.04561   -0.04085
 62 Mo    0.00000    0.00191   -0.01403
 63 O     0.00107    0.00283    0.00733
 64 O    -0.00107    0.00283    0.00733
 65 O     0.00000   -0.03059    0.01162
 66 O     0.00000   -0.00261    0.01214
 67 Mo    0.00000   -0.05404    0.00185
 68 Mo   -0.00000    0.10498    0.03209
 69 O    -0.11077   -0.13262    0.16842
 70 O     0.11077   -0.13262    0.16842
 71 O    -0.00000    0.01880   -0.02218
 72 N     0.00000   -0.12471    0.21768
 73 N     0.00000   -0.87179    0.71555
 74 O    -0.00000    1.75179   -3.17004

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.356654   24.661849    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.823788   25.672669    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.930383   24.718675    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:38  -4.84   +inf  -637.235590    3      1      
iter:   2  17:59:49  -4.75  -3.64  -637.240698    3      1      
iter:   3  18:02:04  -4.98  -3.11  -637.238114    3      1      
iter:   4  18:04:20  -5.42  -3.57  -637.234721    3      1      
iter:   5  18:06:35  -5.94  -4.35  -637.234431    3      1      
iter:   6  18:08:49  -5.91  -4.30  -637.234582    3      1      
iter:   7  18:11:05  -6.24  -4.60  -637.234474    2      1      
iter:   8  18:13:19  -6.40  -4.50  -637.234583    2      1      
iter:   9  18:15:30  -6.81  -4.93  -637.234576    2      1      
iter:  10  18:17:39  -7.23  -5.02  -637.234549    2      1      
iter:  11  18:19:54  -7.17  -4.72  -637.234610    2      1      
iter:  12  18:22:09  -7.37  -5.19  -637.234552    2      1      
iter:  13  18:24:25  -7.71  -5.10  -637.234625    2      1      

Converged after 13 iterations.

Dipole moment: (-59.240104, -42.808771, -0.341881) |e|*Ang

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

Kinetic:       +209.860283
Potential:     -421.700033
External:        +0.000000
XC:            -437.771404
Entropy (-ST):   -1.251425
Local:          +13.002241
--------------------------
Free energy:   -637.860337
Extrapolated:  -637.234625

Fermi level: -5.18715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.05794    0.04789
  0   319     -5.00481    0.03089
  0   320     -4.99152    0.02753
  0   321     -4.97622    0.02404

  1   318     -5.30453    0.33949
  1   319     -5.28394    0.32209
  1   320     -5.26378    0.30344
  1   321     -5.20446    0.24142



Forces in eV/Ang:
  0 O    -0.00000    0.00761    0.77563
  1 Mo    0.00000   -0.01603   -3.06194
  2 Mo    0.00000   -0.00289    2.34806
  3 O     2.47246    0.00124   -0.42405
  4 O    -2.47246    0.00124   -0.42405
  5 O     0.00000   -0.01652    2.32789
  6 O     0.00000    0.00155   -3.01867
  7 Mo    0.00000   -0.18019   -0.17311
  8 Mo   -0.00000    0.05428   -0.14227
  9 O     2.62237    0.01768   -0.24845
 10 O    -2.62237    0.01768   -0.24845
 11 O     0.00000   -0.03388    2.19896
 12 O     0.00000    0.00057   -0.00049
 13 Mo   -0.00000    0.01765    0.00661
 14 Mo    0.00000    0.00088   -0.00741
 15 O    -0.00352    0.00102   -0.00067
 16 O     0.00352    0.00102   -0.00067
 17 O    -0.00000    0.07877   -0.16509
 18 O     0.00000   -0.00293   -0.00219
 19 Mo   -0.00000    0.02536    0.07491
 20 Mo    0.00000   -0.24616   -0.30758
 21 O    -0.04641   -0.00455   -0.00206
 22 O     0.04641   -0.00455   -0.00206
 23 O     0.00000   -0.03211   -0.05126
 24 O     0.00000   -0.00282    0.77480
 25 Mo    0.00000   -0.01438   -3.09893
 26 Mo    0.00000   -0.00244    2.35710
 27 O     2.47656   -0.00087   -0.42504
 28 O    -2.47656   -0.00087   -0.42504
 29 O    -0.00000    0.01068    2.31238
 30 O     0.00000   -0.01778   -2.99708
 31 Mo   -0.00000    0.25807   -0.09304
 32 Mo    0.00000   -0.00753    0.06637
 33 O     2.60856   -0.03363   -0.26742
 34 O    -2.60856   -0.03363   -0.26742
 35 O    -0.00000    0.03254    2.21813
 36 O    -0.00000    0.00704   -0.00245
 37 Mo    0.00000   -0.02112   -0.00547
 38 Mo    0.00000   -0.00148   -0.00675
 39 O     0.00218    0.00373    0.00152
 40 O    -0.00218    0.00373    0.00152
 41 O     0.00000   -0.04066    0.12113
 42 O    -0.00000    0.00773   -0.01393
 43 Mo   -0.00000    0.02819   -0.02155
 44 Mo    0.00000   -0.59136    2.58071
 45 O     0.09194    0.05547   -0.06904
 46 O    -0.09194    0.05547   -0.06904
 47 O    -0.00000    0.03953   -0.03085
 48 O     0.00000   -0.00272    0.76520
 49 Mo   -0.00000    0.02042   -3.08382
 50 Mo   -0.00000    0.00427    2.33989
 51 O     2.47106    0.00037   -0.42660
 52 O    -2.47106    0.00037   -0.42660
 53 O    -0.00000    0.01571    2.32844
 54 O    -0.00000    0.00664   -2.99394
 55 Mo    0.00000   -0.02845    0.12738
 56 Mo    0.00000   -0.02268   -0.00966
 57 O     2.59929    0.02602   -0.28028
 58 O    -2.59929    0.02602   -0.28028
 59 O     0.00000   -0.07599    2.42861
 60 O     0.00000   -0.00726    0.00220
 61 Mo   -0.00000    0.04548   -0.04097
 62 Mo    0.00000    0.00188   -0.01430
 63 O     0.00102    0.00291    0.00753
 64 O    -0.00102    0.00291    0.00753
 65 O     0.00000   -0.03014    0.01283
 66 O     0.00000   -0.00244    0.01186
 67 Mo    0.00000   -0.05469    0.00393
 68 Mo   -0.00000    0.10401    0.03172
 69 O    -0.11093   -0.13289    0.16727
 70 O     0.11093   -0.13289    0.16727
 71 O    -0.00000    0.01848   -0.02262
 72 N     0.00000   -0.06939    0.33602
 73 N     0.00000   -0.93733    0.57802
 74 O    -0.00000    1.74763   -3.17732

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.358428   24.661229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.823952   25.673402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.932233   24.719878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:49:58  -4.56   +inf  -637.234131    3      1      
iter:   2  18:52:12  -4.72  -3.53  -637.238165    3      1      
iter:   3  18:54:26  -4.92  -3.33  -637.240390    3      1      
iter:   4  18:56:41  -5.44  -3.36  -637.233763    2      1      
iter:   5  18:58:55  -5.79  -4.36  -637.233646    3      1      
iter:   6  19:01:10  -6.02  -4.36  -637.233833    2      1      
iter:   7  19:03:19  -6.49  -4.65  -637.233778    2      1      
iter:   8  19:05:30  -6.58  -4.59  -637.233867    2      1      
iter:   9  19:07:45  -6.73  -4.90  -637.233913    2      1      
iter:  10  19:10:00  -7.38  -4.81  -637.233844    2      1      
iter:  11  19:12:15  -7.32  -4.97  -637.233851    2      1      
iter:  12  19:14:28  -7.53  -5.15  -637.233824    2      1      

Converged after 12 iterations.

Dipole moment: (-59.240135, -42.806859, -0.344422) |e|*Ang

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

Kinetic:       +209.675088
Potential:     -421.550439
External:        +0.000000
XC:            -437.736231
Entropy (-ST):   -1.251623
Local:          +13.003570
--------------------------
Free energy:   -637.859636
Extrapolated:  -637.233824

Fermi level: -5.18929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06035    0.04799
  0   319     -5.00697    0.03090
  0   320     -4.99353    0.02749
  0   321     -4.97842    0.02406

  1   318     -5.30654    0.33938
  1   319     -5.28613    0.32214
  1   320     -5.26572    0.30324
  1   321     -5.20686    0.24170



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77547
  1 Mo    0.00000   -0.01602   -3.06113
  2 Mo    0.00000   -0.00288    2.34905
  3 O     2.47319    0.00124   -0.42367
  4 O    -2.47319    0.00124   -0.42367
  5 O     0.00000   -0.01653    2.32839
  6 O     0.00000    0.00155   -3.01767
  7 Mo    0.00000   -0.18014   -0.17255
  8 Mo   -0.00000    0.05426   -0.14155
  9 O     2.62219    0.01770   -0.24813
 10 O    -2.62219    0.01770   -0.24813
 11 O     0.00000   -0.03390    2.19888
 12 O     0.00000    0.00064   -0.00038
 13 Mo   -0.00000    0.01751    0.00604
 14 Mo    0.00000    0.00088   -0.00761
 15 O    -0.00379    0.00093   -0.00083
 16 O     0.00379    0.00093   -0.00083
 17 O    -0.00000    0.07770   -0.16755
 18 O     0.00000   -0.00285   -0.00259
 19 Mo   -0.00000    0.02509    0.07587
 20 Mo    0.00000   -0.23954   -0.29984
 21 O    -0.04643   -0.00479   -0.00166
 22 O     0.04643   -0.00479   -0.00166
 23 O     0.00000   -0.03229   -0.05174
 24 O     0.00000   -0.00282    0.77463
 25 Mo    0.00000   -0.01436   -3.09810
 26 Mo    0.00000   -0.00245    2.35808
 27 O     2.47729   -0.00087   -0.42466
 28 O    -2.47729   -0.00087   -0.42466
 29 O    -0.00000    0.01069    2.31288
 30 O     0.00000   -0.01783   -2.99605
 31 Mo   -0.00000    0.25806   -0.09245
 32 Mo    0.00000   -0.00754    0.06695
 33 O     2.60836   -0.03363   -0.26707
 34 O    -2.60836   -0.03363   -0.26707
 35 O    -0.00000    0.03254    2.21799
 36 O    -0.00000    0.00707   -0.00224
 37 Mo    0.00000   -0.02165   -0.00529
 38 Mo    0.00000   -0.00150   -0.00660
 39 O     0.00191    0.00376    0.00127
 40 O    -0.00191    0.00376    0.00127
 41 O     0.00000   -0.04006    0.12135
 42 O    -0.00000    0.00777   -0.01442
 43 Mo   -0.00000    0.02846   -0.02072
 44 Mo    0.00000   -0.58859    2.61065
 45 O     0.09155    0.05748   -0.06764
 46 O    -0.09155    0.05748   -0.06764
 47 O    -0.00000    0.03971   -0.03128
 48 O     0.00000   -0.00271    0.76504
 49 Mo   -0.00000    0.02040   -3.08300
 50 Mo   -0.00000    0.00426    2.34086
 51 O     2.47180    0.00037   -0.42621
 52 O    -2.47180    0.00037   -0.42621
 53 O    -0.00000    0.01572    2.32891
 54 O    -0.00000    0.00668   -2.99293
 55 Mo    0.00000   -0.02848    0.12790
 56 Mo    0.00000   -0.02267   -0.00894
 57 O     2.59913    0.02602   -0.27994
 58 O    -2.59913    0.02602   -0.27994
 59 O     0.00000   -0.07599    2.42853
 60 O     0.00000   -0.00738    0.00221
 61 Mo   -0.00000    0.04530   -0.04116
 62 Mo    0.00000    0.00195   -0.01425
 63 O     0.00077    0.00302    0.00729
 64 O    -0.00077    0.00302    0.00729
 65 O     0.00000   -0.02977    0.01279
 66 O     0.00000   -0.00240    0.01144
 67 Mo    0.00000   -0.05499    0.00571
 68 Mo   -0.00000    0.10192    0.03397
 69 O    -0.11065   -0.13278    0.16651
 70 O     0.11065   -0.13278    0.16651
 71 O    -0.00000    0.01822   -0.02322
 72 N     0.00000   -0.04542    0.39635
 73 N     0.00000   -0.96425    0.50528
 74 O    -0.00000    1.74335   -3.20406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.360011   24.661079    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.823963   25.673554    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.933584   24.720792    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:15  -4.79   +inf  -637.244142    2      1      
iter:   2  19:50:22  -3.89  -3.21  -637.352488    3      1      
iter:   3  19:52:33  -4.19  -2.53  -637.233799    3      1      
iter:   4  19:54:38  -5.00  -3.94  -637.233357    3      1      
iter:   5  19:56:46  -5.43  -4.43  -637.233192    2      1      
iter:   6  19:58:56  -5.75  -4.71  -637.233179    2      1      
iter:   7  20:01:01  -6.08  -4.89  -637.233249    2      1      
iter:   8  20:03:09  -6.45  -5.05  -637.233150    2      1      
iter:   9  20:05:18  -6.60  -4.87  -637.233265    2      1      
iter:  10  20:07:25  -6.99  -5.04  -637.233209    2      1      
iter:  11  20:09:35  -7.24  -5.28  -637.233224    2      1      
iter:  12  20:11:41  -7.53  -5.17  -637.233196    2      1      

Converged after 12 iterations.

Dipole moment: (-59.240115, -42.806252, -0.344909) |e|*Ang

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

Kinetic:       +209.688325
Potential:     -421.561935
External:        +0.000000
XC:            -437.738272
Entropy (-ST):   -1.251555
Local:          +13.004464
--------------------------
Free energy:   -637.858973
Extrapolated:  -637.233196

Fermi level: -5.18982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06075    0.04794
  0   319     -5.00749    0.03090
  0   320     -4.99408    0.02750
  0   321     -4.97902    0.02407

  1   318     -5.30714    0.33943
  1   319     -5.28667    0.32214
  1   320     -5.26635    0.30333
  1   321     -5.20727    0.24156



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77555
  1 Mo    0.00000   -0.01603   -3.06184
  2 Mo    0.00000   -0.00287    2.34803
  3 O     2.47267    0.00124   -0.42415
  4 O    -2.47267    0.00124   -0.42415
  5 O     0.00000   -0.01654    2.32800
  6 O     0.00000    0.00157   -3.01880
  7 Mo    0.00000   -0.18012   -0.17300
  8 Mo   -0.00000    0.05427   -0.14198
  9 O     2.62236    0.01771   -0.24823
 10 O    -2.62236    0.01771   -0.24823
 11 O     0.00000   -0.03391    2.19889
 12 O     0.00000    0.00068   -0.00023
 13 Mo   -0.00000    0.01737    0.00629
 14 Mo    0.00000    0.00092   -0.00719
 15 O    -0.00361    0.00093   -0.00063
 16 O     0.00361    0.00093   -0.00063
 17 O    -0.00000    0.07689   -0.16659
 18 O     0.00000   -0.00274   -0.00202
 19 Mo   -0.00000    0.02534    0.07585
 20 Mo    0.00000   -0.23563   -0.30102
 21 O    -0.04637   -0.00469   -0.00117
 22 O     0.04637   -0.00469   -0.00117
 23 O     0.00000   -0.03237   -0.05262
 24 O     0.00000   -0.00282    0.77471
 25 Mo    0.00000   -0.01434   -3.09883
 26 Mo    0.00000   -0.00246    2.35704
 27 O     2.47677   -0.00087   -0.42513
 28 O    -2.47677   -0.00087   -0.42513
 29 O    -0.00000    0.01069    2.31245
 30 O     0.00000   -0.01780   -2.99722
 31 Mo   -0.00000    0.25804   -0.09290
 32 Mo    0.00000   -0.00757    0.06640
 33 O     2.60853   -0.03361   -0.26719
 34 O    -2.60853   -0.03361   -0.26719
 35 O    -0.00000    0.03253    2.21816
 36 O    -0.00000    0.00710   -0.00214
 37 Mo    0.00000   -0.02204   -0.00480
 38 Mo    0.00000   -0.00139   -0.00632
 39 O     0.00207    0.00377    0.00151
 40 O    -0.00207    0.00377    0.00151
 41 O     0.00000   -0.03983    0.12226
 42 O    -0.00000    0.00776   -0.01412
 43 Mo   -0.00000    0.02827   -0.02086
 44 Mo    0.00000   -0.58300    2.63098
 45 O     0.09066    0.05867   -0.06698
 46 O    -0.09066    0.05867   -0.06698
 47 O    -0.00000    0.03971   -0.03183
 48 O     0.00000   -0.00271    0.76513
 49 Mo   -0.00000    0.02039   -3.08373
 50 Mo   -0.00000    0.00427    2.33981
 51 O     2.47128    0.00037   -0.42669
 52 O    -2.47128    0.00037   -0.42669
 53 O    -0.00000    0.01573    2.32850
 54 O    -0.00000    0.00664   -2.99409
 55 Mo    0.00000   -0.02849    0.12753
 56 Mo    0.00000   -0.02266   -0.00927
 57 O     2.59930    0.02599   -0.28007
 58 O    -2.59930    0.02599   -0.28007
 59 O     0.00000   -0.07596    2.42864
 60 O     0.00000   -0.00743    0.00219
 61 Mo   -0.00000    0.04533   -0.04095
 62 Mo    0.00000    0.00178   -0.01402
 63 O     0.00085    0.00302    0.00753
 64 O    -0.00085    0.00302    0.00753
 65 O     0.00000   -0.02928    0.01303
 66 O     0.00000   -0.00238    0.01149
 67 Mo    0.00000   -0.05515    0.00628
 68 Mo   -0.00000    0.10034    0.03370
 69 O    -0.11058   -0.13281    0.16628
 70 O     0.11058   -0.13281    0.16628
 71 O    -0.00000    0.01822   -0.02363
 72 N     0.00000   -0.06102    0.35636
 73 N     0.00000   -0.93872    0.54242
 74 O    -0.00000    1.73806   -3.22787

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.363045   24.660434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.824388   25.673977    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.935579   24.722188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:29  -4.41   +inf  -637.237725    3      1      
iter:   2  20:46:37  -4.05  -3.31  -637.304456    3      1      
iter:   3  20:48:47  -4.35  -2.63  -637.232756    3      1      
iter:   4  20:50:53  -4.83  -3.73  -637.231617    3      1      
iter:   5  20:53:02  -5.32  -4.51  -637.231327    2      1      
iter:   6  20:55:10  -5.67  -4.47  -637.231527    2      1      
iter:   7  20:57:17  -6.15  -4.80  -637.231455    2      1      
iter:   8  20:59:27  -6.27  -4.67  -637.231574    2      1      
iter:   9  21:01:33  -6.61  -4.92  -637.231496    2      1      
iter:  10  21:03:41  -6.80  -4.94  -637.231551    2      1      
iter:  11  21:05:50  -7.16  -4.97  -637.231520    2      1      
iter:  12  21:07:57  -7.47  -5.19  -637.231492    2      1      

Converged after 12 iterations.

Dipole moment: (-59.240140, -42.804345, -0.346701) |e|*Ang

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

Kinetic:       +209.603270
Potential:     -421.491929
External:        +0.000000
XC:            -437.722715
Entropy (-ST):   -1.251620
Local:          +13.005692
--------------------------
Free energy:   -637.857303
Extrapolated:  -637.231492

Fermi level: -5.19147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06243    0.04795
  0   319     -5.00913    0.03089
  0   320     -4.99567    0.02748
  0   321     -4.98078    0.02410

  1   318     -5.30874    0.33939
  1   319     -5.28827    0.32210
  1   320     -5.26799    0.30333
  1   321     -5.20896    0.24161



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77575
  1 Mo    0.00000   -0.01603   -3.06142
  2 Mo    0.00000   -0.00287    2.34873
  3 O     2.47292    0.00124   -0.42386
  4 O    -2.47292    0.00124   -0.42386
  5 O     0.00000   -0.01654    2.32839
  6 O     0.00000    0.00156   -3.01804
  7 Mo    0.00000   -0.18015   -0.17292
  8 Mo   -0.00000    0.05427   -0.14207
  9 O     2.62218    0.01772   -0.24834
 10 O    -2.62218    0.01772   -0.24834
 11 O     0.00000   -0.03389    2.19862
 12 O     0.00000    0.00076   -0.00037
 13 Mo   -0.00000    0.01717    0.00546
 14 Mo    0.00000    0.00095   -0.00746
 15 O    -0.00375    0.00090   -0.00088
 16 O     0.00375    0.00090   -0.00088
 17 O    -0.00000    0.07507   -0.16833
 18 O     0.00000   -0.00262   -0.00201
 19 Mo   -0.00000    0.02498    0.07592
 20 Mo    0.00000   -0.22706   -0.29868
 21 O    -0.04606   -0.00470   -0.00122
 22 O     0.04606   -0.00470   -0.00122
 23 O     0.00000   -0.03262   -0.05265
 24 O     0.00000   -0.00282    0.77489
 25 Mo    0.00000   -0.01432   -3.09838
 26 Mo    0.00000   -0.00246    2.35775
 27 O     2.47703   -0.00087   -0.42484
 28 O    -2.47703   -0.00087   -0.42484
 29 O    -0.00000    0.01068    2.31285
 30 O     0.00000   -0.01779   -2.99642
 31 Mo   -0.00000    0.25808   -0.09280
 32 Mo    0.00000   -0.00757    0.06621
 33 O     2.60834   -0.03360   -0.26726
 34 O    -2.60834   -0.03360   -0.26726
 35 O    -0.00000    0.03256    2.21771
 36 O    -0.00000    0.00713   -0.00225
 37 Mo    0.00000   -0.02294   -0.00461
 38 Mo    0.00000   -0.00148   -0.00675
 39 O     0.00199    0.00380    0.00123
 40 O    -0.00199    0.00380    0.00123
 41 O     0.00000   -0.03924    0.12290
 42 O    -0.00000    0.00774   -0.01414
 43 Mo   -0.00000    0.02868   -0.02104
 44 Mo    0.00000   -0.57817    2.66433
 45 O     0.09051    0.06107   -0.06656
 46 O    -0.09051    0.06107   -0.06656
 47 O    -0.00000    0.03974   -0.03242
 48 O     0.00000   -0.00270    0.76533
 49 Mo   -0.00000    0.02037   -3.08329
 50 Mo   -0.00000    0.00426    2.34051
 51 O     2.47153    0.00037   -0.42640
 52 O    -2.47153    0.00037   -0.42640
 53 O    -0.00000    0.01574    2.32886
 54 O    -0.00000    0.00665   -2.99329
 55 Mo    0.00000   -0.02852    0.12760
 56 Mo    0.00000   -0.02269   -0.00924
 57 O     2.59912    0.02598   -0.28015
 58 O    -2.59912    0.02598   -0.28015
 59 O     0.00000   -0.07600    2.42817
 60 O     0.00000   -0.00762    0.00179
 61 Mo   -0.00000    0.04531   -0.04166
 62 Mo    0.00000    0.00183   -0.01443
 63 O     0.00081    0.00305    0.00727
 64 O    -0.00081    0.00305    0.00727
 65 O     0.00000   -0.02835    0.01310
 66 O     0.00000   -0.00229    0.01140
 67 Mo    0.00000   -0.05555    0.00726
 68 Mo   -0.00000    0.09864    0.03589
 69 O    -0.11026   -0.13297    0.16513
 70 O     0.11026   -0.13297    0.16513
 71 O    -0.00000    0.01818   -0.02414
 72 N     0.00000   -0.08112    0.33285
 73 N     0.00000   -0.93612    0.54848
 74 O    -0.00000    1.72891   -3.26900

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.368915   24.658847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.825425   25.674762    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.938896   24.724626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:23  -3.89   +inf  -637.237625    3      1      
iter:   2  21:25:32  -3.79  -3.21  -637.360155    3      1      
iter:   3  21:27:40  -4.12  -2.51  -637.228701    3      1      
iter:   4  21:29:46  -4.60  -3.73  -637.227802    3      1      
iter:   5  21:31:57  -5.10  -4.05  -637.227175    3      1      
iter:   6  21:34:02  -5.30  -4.13  -637.227492    2      1      
iter:   7  21:36:10  -5.81  -4.47  -637.227378    2      1      
iter:   8  21:38:19  -5.86  -4.36  -637.227506    2      1      
iter:   9  21:40:24  -6.14  -4.77  -637.227522    2      1      
iter:  10  21:42:33  -6.39  -4.79  -637.227537    2      1      
iter:  11  21:44:41  -6.73  -4.73  -637.227430    2      1      
iter:  12  21:46:48  -6.90  -4.79  -637.227673    2      1      
iter:  13  21:48:59  -7.34  -4.59  -637.227481    2      1      
iter:  14  21:51:04  -7.74  -5.10  -637.227496    2      1      

Converged after 14 iterations.

Dipole moment: (-59.240171, -42.800009, -0.350274) |e|*Ang

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

Kinetic:       +209.407897
Potential:     -421.330434
External:        +0.000000
XC:            -437.687120
Entropy (-ST):   -1.251643
Local:          +13.007983
--------------------------
Free energy:   -637.853317
Extrapolated:  -637.227496

Fermi level: -5.19499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06589    0.04793
  0   319     -5.01262    0.03089
  0   320     -4.99919    0.02749
  0   321     -4.98445    0.02413

  1   318     -5.31227    0.33940
  1   319     -5.29179    0.32210
  1   320     -5.27157    0.30338
  1   321     -5.21243    0.24155



Forces in eV/Ang:
  0 O    -0.00000    0.00757    0.77593
  1 Mo    0.00000   -0.01604   -3.06171
  2 Mo    0.00000   -0.00286    2.34855
  3 O     2.47269    0.00123   -0.42387
  4 O    -2.47269    0.00123   -0.42387
  5 O     0.00000   -0.01657    2.32832
  6 O     0.00000    0.00155   -3.01856
  7 Mo    0.00000   -0.18016   -0.17297
  8 Mo   -0.00000    0.05428   -0.14199
  9 O     2.62230    0.01771   -0.24819
 10 O    -2.62230    0.01771   -0.24819
 11 O     0.00000   -0.03389    2.19896
 12 O     0.00000    0.00089    0.00020
 13 Mo   -0.00000    0.01690    0.00498
 14 Mo    0.00000    0.00105   -0.00707
 15 O    -0.00376    0.00082   -0.00068
 16 O     0.00376    0.00082   -0.00068
 17 O    -0.00000    0.07158   -0.17197
 18 O     0.00000   -0.00253   -0.00199
 19 Mo   -0.00000    0.02436    0.07724
 20 Mo    0.00000   -0.20967   -0.29122
 21 O    -0.04514   -0.00492   -0.00151
 22 O     0.04514   -0.00492   -0.00151
 23 O     0.00000   -0.03326   -0.05384
 24 O     0.00000   -0.00283    0.77505
 25 Mo    0.00000   -0.01430   -3.09867
 26 Mo    0.00000   -0.00247    2.35754
 27 O     2.47680   -0.00086   -0.42485
 28 O    -2.47680   -0.00086   -0.42485
 29 O    -0.00000    0.01070    2.31285
 30 O     0.00000   -0.01776   -2.99696
 31 Mo   -0.00000    0.25809   -0.09283
 32 Mo    0.00000   -0.00755    0.06609
 33 O     2.60843   -0.03354   -0.26704
 34 O    -2.60843   -0.03354   -0.26704
 35 O    -0.00000    0.03254    2.21813
 36 O    -0.00000    0.00720   -0.00152
 37 Mo    0.00000   -0.02445   -0.00317
 38 Mo    0.00000   -0.00165   -0.00633
 39 O     0.00203    0.00389    0.00133
 40 O    -0.00203    0.00389    0.00133
 41 O     0.00000   -0.03824    0.12472
 42 O    -0.00000    0.00789   -0.01454
 43 Mo   -0.00000    0.02903   -0.02046
 44 Mo    0.00000   -0.56960    2.71963
 45 O     0.09034    0.06532   -0.06628
 46 O    -0.09034    0.06532   -0.06628
 47 O    -0.00000    0.04040   -0.03374
 48 O     0.00000   -0.00269    0.76551
 49 Mo   -0.00000    0.02034   -3.08354
 50 Mo   -0.00000    0.00426    2.34033
 51 O     2.47130    0.00037   -0.42640
 52 O    -2.47130    0.00037   -0.42640
 53 O    -0.00000    0.01575    2.32874
 54 O    -0.00000    0.00666   -2.99381
 55 Mo    0.00000   -0.02853    0.12749
 56 Mo    0.00000   -0.02273   -0.00895
 57 O     2.59920    0.02596   -0.27997
 58 O    -2.59920    0.02596   -0.27997
 59 O     0.00000   -0.07596    2.42858
 60 O     0.00000   -0.00799    0.00187
 61 Mo   -0.00000    0.04514   -0.04199
 62 Mo    0.00000    0.00185   -0.01408
 63 O     0.00091    0.00309    0.00761
 64 O    -0.00091    0.00309    0.00761
 65 O     0.00000   -0.02671    0.01452
 66 O     0.00000   -0.00229    0.01124
 67 Mo    0.00000   -0.05582    0.01028
 68 Mo   -0.00000    0.09502    0.03935
 69 O    -0.10956   -0.13317    0.16279
 70 O     0.10956   -0.13317    0.16279
 71 O    -0.00000    0.01766   -0.02590
 72 N     0.00000   -0.13344    0.34302
 73 N     0.00000   -0.94285    0.51091
 74 O    -0.00000    1.71807   -3.34060

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.368175   24.658772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.825680   25.674192    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.937490   24.723860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:04  -5.07   +inf  -637.228020    3      1      
iter:   2  22:05:11  -5.56  -4.05  -637.226080    3      1      
iter:   3  22:07:21  -5.69  -3.66  -637.227938    2      1      
iter:   4  22:09:26  -6.21  -3.95  -637.227157    3      1      
iter:   5  22:11:34  -6.39  -4.54  -637.227322    2      1      
iter:   6  22:13:44  -6.69  -4.61  -637.227196    2      1      
iter:   7  22:15:48  -7.19  -5.03  -637.227223    2      1      
iter:   8  22:17:57  -7.35  -4.97  -637.227156    2      1      
iter:   9  22:20:05  -7.51  -5.20  -637.227177    2      1      

Converged after 9 iterations.

Dipole moment: (-59.240140, -42.800082, -0.349481) |e|*Ang

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

Kinetic:       +209.502235
Potential:     -421.405395
External:        +0.000000
XC:            -437.703538
Entropy (-ST):   -1.251611
Local:          +13.005327
--------------------------
Free energy:   -637.852982
Extrapolated:  -637.227177

Fermi level: -5.19430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06520    0.04793
  0   319     -5.01194    0.03089
  0   320     -4.99849    0.02748
  0   321     -4.98367    0.02411

  1   318     -5.31162    0.33943
  1   319     -5.29114    0.32214
  1   320     -5.27087    0.30337
  1   321     -5.21172    0.24153



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77564
  1 Mo    0.00000   -0.01604   -3.06201
  2 Mo    0.00000   -0.00286    2.34803
  3 O     2.47268    0.00124   -0.42407
  4 O    -2.47268    0.00124   -0.42407
  5 O     0.00000   -0.01657    2.32803
  6 O     0.00000    0.00155   -3.01861
  7 Mo    0.00000   -0.18017   -0.17275
  8 Mo   -0.00000    0.05426   -0.14197
  9 O     2.62245    0.01770   -0.24817
 10 O    -2.62245    0.01770   -0.24817
 11 O     0.00000   -0.03391    2.19923
 12 O     0.00000    0.00077    0.00021
 13 Mo   -0.00000    0.01716    0.00544
 14 Mo    0.00000    0.00106   -0.00718
 15 O    -0.00371    0.00081   -0.00066
 16 O     0.00371    0.00081   -0.00066
 17 O    -0.00000    0.07206   -0.17190
 18 O     0.00000   -0.00249   -0.00222
 19 Mo   -0.00000    0.02460    0.07761
 20 Mo    0.00000   -0.21194   -0.29284
 21 O    -0.04490   -0.00498   -0.00147
 22 O     0.04490   -0.00498   -0.00147
 23 O     0.00000   -0.03306   -0.05370
 24 O     0.00000   -0.00282    0.77477
 25 Mo    0.00000   -0.01431   -3.09897
 26 Mo    0.00000   -0.00247    2.35704
 27 O     2.47679   -0.00087   -0.42506
 28 O    -2.47679   -0.00087   -0.42506
 29 O    -0.00000    0.01070    2.31260
 30 O     0.00000   -0.01777   -2.99700
 31 Mo   -0.00000    0.25807   -0.09267
 32 Mo    0.00000   -0.00755    0.06619
 33 O     2.60860   -0.03356   -0.26706
 34 O    -2.60860   -0.03356   -0.26706
 35 O    -0.00000    0.03253    2.21842
 36 O    -0.00000    0.00720   -0.00153
 37 Mo    0.00000   -0.02398   -0.00297
 38 Mo    0.00000   -0.00168   -0.00618
 39 O     0.00197    0.00388    0.00143
 40 O    -0.00197    0.00388    0.00143
 41 O     0.00000   -0.03883    0.12391
 42 O    -0.00000    0.00782   -0.01461
 43 Mo   -0.00000    0.02896   -0.02010
 44 Mo    0.00000   -0.56785    2.70238
 45 O     0.09052    0.06394   -0.06715
 46 O    -0.09052    0.06394   -0.06715
 47 O    -0.00000    0.04064   -0.03328
 48 O     0.00000   -0.00270    0.76522
 49 Mo   -0.00000    0.02035   -3.08384
 50 Mo   -0.00000    0.00426    2.33982
 51 O     2.47129    0.00037   -0.42661
 52 O    -2.47129    0.00037   -0.42661
 53 O    -0.00000    0.01575    2.32845
 54 O    -0.00000    0.00667   -2.99386
 55 Mo    0.00000   -0.02850    0.12767
 56 Mo    0.00000   -0.02272   -0.00893
 57 O     2.59937    0.02596   -0.27998
 58 O    -2.59937    0.02596   -0.27998
 59 O     0.00000   -0.07595    2.42900
 60 O     0.00000   -0.00790    0.00201
 61 Mo   -0.00000    0.04510   -0.04175
 62 Mo    0.00000    0.00188   -0.01395
 63 O     0.00083    0.00310    0.00760
 64 O    -0.00083    0.00310    0.00760
 65 O     0.00000   -0.02696    0.01445
 66 O     0.00000   -0.00226    0.01108
 67 Mo    0.00000   -0.05597    0.01040
 68 Mo   -0.00000    0.09468    0.03677
 69 O    -0.10983   -0.13281    0.16447
 70 O     0.10983   -0.13281    0.16447
 71 O    -0.00000    0.01750   -0.02525
 72 N     0.00000   -0.11713    0.34125
 73 N     0.00000   -0.92336    0.52540
 74 O    -0.00000    1.70878   -3.32497

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.367582   24.658416    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.826654   25.673354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.935063   24.722613    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:48:50  -4.69   +inf  -637.226740    3      1      
iter:   2  22:51:00  -4.98  -3.79  -637.228602    3      1      
iter:   3  22:53:06  -5.24  -3.18  -637.226267    3      1      
iter:   4  22:55:13  -5.63  -4.12  -637.225811    3      1      
iter:   5  22:57:23  -6.03  -4.41  -637.225828    2      1      
iter:   6  22:59:28  -6.42  -4.62  -637.225688    2      1      
iter:   7  23:01:37  -6.75  -5.06  -637.225739    2      1      
iter:   8  23:03:45  -6.80  -4.96  -637.225668    2      1      
iter:   9  23:05:52  -7.06  -5.11  -637.225730    2      1      
iter:  10  23:08:02  -7.47  -4.93  -637.225696    2      1      

Converged after 10 iterations.

Dipole moment: (-59.240153, -42.799521, -0.348701) |e|*Ang

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

Kinetic:       +209.575321
Potential:     -421.461487
External:        +0.000000
XC:            -437.718092
Entropy (-ST):   -1.251606
Local:          +13.004365
--------------------------
Free energy:   -637.851498
Extrapolated:  -637.225696

Fermi level: -5.19358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06449    0.04793
  0   319     -5.01124    0.03089
  0   320     -4.99776    0.02748
  0   321     -4.98281    0.02408

  1   318     -5.31091    0.33944
  1   319     -5.29045    0.32216
  1   320     -5.27012    0.30335
  1   321     -5.21102    0.24155



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77561
  1 Mo    0.00000   -0.01604   -3.06204
  2 Mo    0.00000   -0.00286    2.34780
  3 O     2.47273    0.00124   -0.42415
  4 O    -2.47273    0.00124   -0.42415
  5 O     0.00000   -0.01657    2.32807
  6 O     0.00000    0.00155   -3.01853
  7 Mo    0.00000   -0.18016   -0.17283
  8 Mo   -0.00000    0.05428   -0.14201
  9 O     2.62247    0.01769   -0.24819
 10 O    -2.62247    0.01769   -0.24819
 11 O     0.00000   -0.03390    2.19903
 12 O     0.00000    0.00068    0.00014
 13 Mo   -0.00000    0.01742    0.00556
 14 Mo    0.00000    0.00104   -0.00680
 15 O    -0.00363    0.00081   -0.00050
 16 O     0.00363    0.00081   -0.00050
 17 O    -0.00000    0.07272   -0.17377
 18 O     0.00000   -0.00262   -0.00211
 19 Mo   -0.00000    0.02446    0.07764
 20 Mo    0.00000   -0.21507   -0.29434
 21 O    -0.04482   -0.00526   -0.00111
 22 O     0.04482   -0.00526   -0.00111
 23 O     0.00000   -0.03320   -0.05307
 24 O     0.00000   -0.00283    0.77474
 25 Mo    0.00000   -0.01433   -3.09902
 26 Mo    0.00000   -0.00247    2.35680
 27 O     2.47684   -0.00087   -0.42513
 28 O    -2.47684   -0.00087   -0.42513
 29 O    -0.00000    0.01070    2.31266
 30 O     0.00000   -0.01778   -2.99693
 31 Mo   -0.00000    0.25806   -0.09272
 32 Mo    0.00000   -0.00753    0.06619
 33 O     2.60863   -0.03356   -0.26709
 34 O    -2.60863   -0.03356   -0.26709
 35 O    -0.00000    0.03254    2.21826
 36 O    -0.00000    0.00723   -0.00174
 37 Mo    0.00000   -0.02369   -0.00253
 38 Mo    0.00000   -0.00167   -0.00576
 39 O     0.00202    0.00387    0.00154
 40 O    -0.00202    0.00387    0.00154
 41 O     0.00000   -0.03928    0.12320
 42 O    -0.00000    0.00789   -0.01471
 43 Mo   -0.00000    0.02905   -0.02063
 44 Mo    0.00000   -0.57214    2.67032
 45 O     0.09218    0.06267   -0.06879
 46 O    -0.09218    0.06267   -0.06879
 47 O    -0.00000    0.04078   -0.03263
 48 O     0.00000   -0.00270    0.76518
 49 Mo   -0.00000    0.02037   -3.08387
 50 Mo   -0.00000    0.00427    2.33960
 51 O     2.47135    0.00037   -0.42668
 52 O    -2.47135    0.00037   -0.42668
 53 O    -0.00000    0.01575    2.32855
 54 O    -0.00000    0.00666   -2.99377
 55 Mo    0.00000   -0.02849    0.12763
 56 Mo    0.00000   -0.02273   -0.00903
 57 O     2.59938    0.02596   -0.28002
 58 O    -2.59938    0.02596   -0.28002
 59 O     0.00000   -0.07597    2.42875
 60 O     0.00000   -0.00787    0.00184
 61 Mo   -0.00000    0.04516   -0.04150
 62 Mo    0.00000    0.00184   -0.01371
 63 O     0.00086    0.00309    0.00777
 64 O    -0.00086    0.00309    0.00777
 65 O     0.00000   -0.02776    0.01442
 66 O     0.00000   -0.00233    0.01117
 67 Mo    0.00000   -0.05566    0.00958
 68 Mo   -0.00000    0.09631    0.03772
 69 O    -0.11044   -0.13301    0.16588
 70 O     0.11044   -0.13301    0.16588
 71 O    -0.00000    0.01762   -0.02457
 72 N     0.00000   -0.10620    0.35667
 73 N     0.00000   -0.93856    0.51291
 74 O    -0.00000    1.73276   -3.28684

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.368692   24.657707    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.827969   25.672654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.933896   24.722372    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:15  -4.86   +inf  -637.227212    3      1      
iter:   2  23:33:20  -4.19  -3.36  -637.274308    3      1      
iter:   3  23:35:28  -4.47  -2.70  -637.224235    3      1      
iter:   4  23:37:38  -4.91  -3.67  -637.222605    3      1      
iter:   5  23:39:44  -5.51  -4.64  -637.222502    2      1      
iter:   6  23:41:53  -5.94  -4.87  -637.222506    2      1      
iter:   7  23:44:00  -6.28  -5.05  -637.222445    2      1      
iter:   8  23:46:07  -6.48  -4.98  -637.222615    2      1      
iter:   9  23:48:17  -7.00  -4.70  -637.222469    2      1      
iter:  10  23:50:23  -7.28  -5.23  -637.222477    2      1      
iter:  11  23:52:30  -7.53  -5.38  -637.222501    2      1      

Converged after 11 iterations.

Dipole moment: (-59.240158, -42.798047, -0.348395) |e|*Ang

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

Kinetic:       +209.607196
Potential:     -421.485846
External:        +0.000000
XC:            -437.723491
Entropy (-ST):   -1.251604
Local:          +13.005441
--------------------------
Free energy:   -637.848303
Extrapolated:  -637.222501

Fermi level: -5.19330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06409    0.04789
  0   319     -5.01092    0.03089
  0   320     -4.99752    0.02749
  0   321     -4.98254    0.02408

  1   318     -5.31063    0.33944
  1   319     -5.29006    0.32206
  1   320     -5.26993    0.30343
  1   321     -5.21065    0.24145



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77588
  1 Mo    0.00000   -0.01604   -3.06195
  2 Mo    0.00000   -0.00285    2.34815
  3 O     2.47254    0.00124   -0.42405
  4 O    -2.47254    0.00124   -0.42405
  5 O     0.00000   -0.01656    2.32807
  6 O     0.00000    0.00156   -3.01829
  7 Mo    0.00000   -0.18017   -0.17325
  8 Mo   -0.00000    0.05429   -0.14235
  9 O     2.62224    0.01770   -0.24847
 10 O    -2.62224    0.01770   -0.24847
 11 O     0.00000   -0.03389    2.19852
 12 O     0.00000    0.00069   -0.00020
 13 Mo   -0.00000    0.01749    0.00490
 14 Mo    0.00000    0.00103   -0.00723
 15 O    -0.00353    0.00083   -0.00088
 16 O     0.00353    0.00083   -0.00088
 17 O    -0.00000    0.07245   -0.17589
 18 O     0.00000   -0.00266   -0.00191
 19 Mo   -0.00000    0.02476    0.07688
 20 Mo    0.00000   -0.21400   -0.29627
 21 O    -0.04477   -0.00534   -0.00161
 22 O     0.04477   -0.00534   -0.00161
 23 O     0.00000   -0.03336   -0.05340
 24 O     0.00000   -0.00284    0.77502
 25 Mo    0.00000   -0.01433   -3.09893
 26 Mo    0.00000   -0.00248    2.35715
 27 O     2.47664   -0.00087   -0.42504
 28 O    -2.47664   -0.00087   -0.42504
 29 O    -0.00000    0.01070    2.31265
 30 O     0.00000   -0.01775   -2.99669
 31 Mo   -0.00000    0.25809   -0.09315
 32 Mo    0.00000   -0.00754    0.06586
 33 O     2.60839   -0.03355   -0.26736
 34 O    -2.60839   -0.03355   -0.26736
 35 O    -0.00000    0.03258    2.21773
 36 O    -0.00000    0.00730   -0.00207
 37 Mo    0.00000   -0.02411   -0.00299
 38 Mo    0.00000   -0.00166   -0.00660
 39 O     0.00214    0.00391    0.00114
 40 O    -0.00214    0.00391    0.00114
 41 O     0.00000   -0.03925    0.12314
 42 O    -0.00000    0.00786   -0.01465
 43 Mo   -0.00000    0.02876   -0.02157
 44 Mo    0.00000   -0.57724    2.66448
 45 O     0.09351    0.06301   -0.06958
 46 O    -0.09351    0.06301   -0.06958
 47 O    -0.00000    0.04044   -0.03272
 48 O     0.00000   -0.00270    0.76546
 49 Mo   -0.00000    0.02037   -3.08378
 50 Mo   -0.00000    0.00427    2.33995
 51 O     2.47114    0.00037   -0.42660
 52 O    -2.47114    0.00037   -0.42660
 53 O    -0.00000    0.01574    2.32854
 54 O    -0.00000    0.00664   -2.99354
 55 Mo    0.00000   -0.02850    0.12725
 56 Mo    0.00000   -0.02273   -0.00928
 57 O     2.59917    0.02595   -0.28028
 58 O    -2.59917    0.02595   -0.28028
 59 O     0.00000   -0.07600    2.42818
 60 O     0.00000   -0.00801    0.00141
 61 Mo   -0.00000    0.04549   -0.04253
 62 Mo    0.00000    0.00182   -0.01447
 63 O     0.00098    0.00304    0.00744
 64 O    -0.00098    0.00304    0.00744
 65 O     0.00000   -0.02770    0.01429
 66 O     0.00000   -0.00235    0.01123
 67 Mo    0.00000   -0.05531    0.00775
 68 Mo   -0.00000    0.09774    0.03764
 69 O    -0.11037   -0.13354    0.16630
 70 O     0.11037   -0.13354    0.16630
 71 O    -0.00000    0.01807   -0.02464
 72 N     0.00000   -0.10826    0.36020
 73 N     0.00000   -0.93033    0.49780
 74 O    -0.00000    1.75249   -3.28062

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.370809   24.656188    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.832541   25.669331    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.930140   24.721656    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:04:46  -3.98   +inf  -637.211913    3      1      
iter:   2  00:06:56  -4.12  -3.38  -637.294433    3      1      
iter:   3  00:09:01  -4.39  -2.69  -637.211329    3      1      
iter:   4  00:11:08  -5.02  -4.18  -637.211548    2      1      
iter:   5  00:13:17  -5.47  -4.29  -637.211468    3      1      
iter:   6  00:15:23  -5.67  -4.35  -637.211548    2      1      
iter:   7  00:17:32  -5.79  -4.52  -637.211384    2      1      
iter:   8  00:19:40  -6.15  -4.83  -637.211776    1      1      
iter:   9  00:21:46  -6.46  -4.32  -637.211374    2      1      
iter:  10  00:23:56  -7.04  -4.86  -637.211441    2      1      
iter:  11  00:26:02  -7.08  -4.99  -637.211401    2      1      
iter:  12  00:28:09  -7.29  -4.77  -637.211415    2      1      
iter:  13  00:30:19  -7.63  -5.09  -637.211454    2      1      

Converged after 13 iterations.

Dipole moment: (-59.240158, -42.794849, -0.347677) |e|*Ang

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

Kinetic:       +209.855713
Potential:     -421.677956
External:        +0.000000
XC:            -437.769460
Entropy (-ST):   -1.251624
Local:          +13.006062
--------------------------
Free energy:   -637.837265
Extrapolated:  -637.211454

Fermi level: -5.19264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06336    0.04786
  0   319     -5.01028    0.03089
  0   320     -4.99682    0.02748
  0   321     -4.98180    0.02406

  1   318     -5.30997    0.33945
  1   319     -5.28934    0.32201
  1   320     -5.26924    0.30341
  1   321     -5.20994    0.24140



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77595
  1 Mo    0.00000   -0.01605   -3.06160
  2 Mo    0.00000   -0.00286    2.34827
  3 O     2.47245    0.00122   -0.42397
  4 O    -2.47245    0.00122   -0.42397
  5 O     0.00000   -0.01655    2.32773
  6 O     0.00000    0.00155   -3.01840
  7 Mo    0.00000   -0.18020   -0.17334
  8 Mo   -0.00000    0.05433   -0.14242
  9 O     2.62220    0.01769   -0.24847
 10 O    -2.62220    0.01769   -0.24847
 11 O     0.00000   -0.03391    2.19883
 12 O     0.00000    0.00069    0.00015
 13 Mo   -0.00000    0.01773    0.00472
 14 Mo    0.00000    0.00103   -0.00718
 15 O    -0.00360    0.00082   -0.00097
 16 O     0.00360    0.00082   -0.00097
 17 O    -0.00000    0.07208   -0.17900
 18 O     0.00000   -0.00282   -0.00210
 19 Mo   -0.00000    0.02499    0.07665
 20 Mo    0.00000   -0.21366   -0.30561
 21 O    -0.04452   -0.00535   -0.00130
 22 O     0.04452   -0.00535   -0.00130
 23 O     0.00000   -0.03340   -0.05367
 24 O     0.00000   -0.00283    0.77509
 25 Mo    0.00000   -0.01434   -3.09858
 26 Mo    0.00000   -0.00247    2.35729
 27 O     2.47656   -0.00086   -0.42495
 28 O    -2.47656   -0.00086   -0.42495
 29 O    -0.00000    0.01071    2.31241
 30 O     0.00000   -0.01774   -2.99684
 31 Mo   -0.00000    0.25809   -0.09328
 32 Mo    0.00000   -0.00752    0.06586
 33 O     2.60837   -0.03357   -0.26734
 34 O    -2.60837   -0.03357   -0.26734
 35 O    -0.00000    0.03256    2.21799
 36 O    -0.00000    0.00735   -0.00173
 37 Mo    0.00000   -0.02452   -0.00249
 38 Mo    0.00000   -0.00178   -0.00637
 39 O     0.00206    0.00393    0.00101
 40 O    -0.00206    0.00393    0.00101
 41 O     0.00000   -0.03965    0.12332
 42 O    -0.00000    0.00806   -0.01469
 43 Mo   -0.00000    0.02876   -0.02235
 44 Mo    0.00000   -0.58505    2.64666
 45 O     0.09543    0.06274   -0.07059
 46 O    -0.09543    0.06274   -0.07059
 47 O    -0.00000    0.04041   -0.03243
 48 O     0.00000   -0.00271    0.76552
 49 Mo   -0.00000    0.02038   -3.08343
 50 Mo   -0.00000    0.00427    2.34009
 51 O     2.47105    0.00038   -0.42651
 52 O    -2.47105    0.00038   -0.42651
 53 O    -0.00000    0.01574    2.32819
 54 O    -0.00000    0.00666   -2.99368
 55 Mo    0.00000   -0.02846    0.12710
 56 Mo    0.00000   -0.02279   -0.00928
 57 O     2.59915    0.02596   -0.28031
 58 O    -2.59915    0.02596   -0.28031
 59 O     0.00000   -0.07599    2.42853
 60 O     0.00000   -0.00815    0.00152
 61 Mo   -0.00000    0.04611   -0.04279
 62 Mo    0.00000    0.00192   -0.01398
 63 O     0.00095    0.00300    0.00748
 64 O    -0.00095    0.00300    0.00748
 65 O     0.00000   -0.02807    0.01469
 66 O     0.00000   -0.00263    0.01154
 67 Mo    0.00000   -0.05509    0.00539
 68 Mo   -0.00000    0.09946    0.03754
 69 O    -0.11049   -0.13444    0.16867
 70 O     0.11049   -0.13444    0.16867
 71 O    -0.00000    0.01826   -0.02457
 72 N     0.00000   -0.16761    0.29337
 73 N     0.00000   -0.87005    0.57626
 74 O    -0.00000    1.79179   -3.27106

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.369642   24.654844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.836424   25.668172    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.927469   24.721140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:48:18  -4.06   +inf  -637.205157    3      1      
iter:   2  00:50:28  -4.43  -3.44  -637.209861    3      1      
iter:   3  00:52:34  -4.65  -3.26  -637.213409    3      1      
iter:   4  00:54:41  -5.11  -3.24  -637.203813    2      1      
iter:   5  00:56:50  -5.35  -4.03  -637.203617    3      1      
iter:   6  00:58:57  -5.24  -4.12  -637.203711    3      1      
iter:   7  01:01:06  -5.43  -4.36  -637.203419    2      1      
iter:   8  01:03:13  -5.75  -4.21  -637.203651    2      1      
iter:   9  01:05:21  -6.17  -4.46  -637.203726    2      1      
iter:  10  01:07:25  -6.62  -4.54  -637.203575    2      1      
iter:  11  01:09:34  -6.88  -4.58  -637.203740    2      1      
iter:  12  01:11:43  -6.79  -4.70  -637.203697    2      1      
iter:  13  01:13:49  -7.03  -4.81  -637.203724    2      1      
iter:  14  01:15:57  -7.08  -4.87  -637.203685    2      1      
iter:  15  01:18:07  -7.24  -5.22  -637.203635    2      1      
iter:  16  01:20:12  -7.80  -5.14  -637.203731    2      1      

Converged after 16 iterations.

Dipole moment: (-59.240170, -42.792000, -0.348953) |e|*Ang

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

Kinetic:       +209.582759
Potential:     -421.451760
External:        +0.000000
XC:            -437.713984
Entropy (-ST):   -1.251654
Local:          +13.005082
--------------------------
Free energy:   -637.829558
Extrapolated:  -637.203731

Fermi level: -5.19404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06462    0.04781
  0   319     -5.01166    0.03088
  0   320     -4.99826    0.02749
  0   321     -4.98309    0.02404

  1   318     -5.31146    0.33951
  1   319     -5.29069    0.32197
  1   320     -5.27070    0.30347
  1   321     -5.21118    0.24122



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77624
  1 Mo    0.00000   -0.01602   -3.06204
  2 Mo    0.00000   -0.00286    2.34794
  3 O     2.47201    0.00123   -0.42406
  4 O    -2.47201    0.00123   -0.42406
  5 O     0.00000   -0.01654    2.32750
  6 O     0.00000    0.00156   -3.01888
  7 Mo    0.00000   -0.18019   -0.17352
  8 Mo   -0.00000    0.05435   -0.14253
  9 O     2.62222    0.01767   -0.24862
 10 O    -2.62222    0.01767   -0.24862
 11 O     0.00000   -0.03391    2.19878
 12 O     0.00000    0.00062   -0.00003
 13 Mo   -0.00000    0.01830    0.00541
 14 Mo    0.00000    0.00106   -0.00726
 15 O    -0.00338    0.00080   -0.00099
 16 O     0.00338    0.00080   -0.00099
 17 O    -0.00000    0.07438   -0.18226
 18 O     0.00000   -0.00290   -0.00202
 19 Mo   -0.00000    0.02533    0.07799
 20 Mo    0.00000   -0.21989   -0.30321
 21 O    -0.04502   -0.00658   -0.00489
 22 O     0.04502   -0.00658   -0.00489
 23 O     0.00000   -0.03398   -0.05471
 24 O     0.00000   -0.00284    0.77541
 25 Mo    0.00000   -0.01439   -3.09904
 26 Mo    0.00000   -0.00249    2.35695
 27 O     2.47612   -0.00087   -0.42504
 28 O    -2.47612   -0.00087   -0.42504
 29 O    -0.00000    0.01072    2.31219
 30 O     0.00000   -0.01773   -2.99732
 31 Mo   -0.00000    0.25807   -0.09346
 32 Mo    0.00000   -0.00747    0.06585
 33 O     2.60837   -0.03358   -0.26750
 34 O    -2.60837   -0.03358   -0.26750
 35 O    -0.00000    0.03257    2.21805
 36 O    -0.00000    0.00742   -0.00197
 37 Mo    0.00000   -0.02447   -0.00251
 38 Mo    0.00000   -0.00182   -0.00653
 39 O     0.00224    0.00398    0.00105
 40 O    -0.00224    0.00398    0.00105
 41 O     0.00000   -0.03993    0.12337
 42 O    -0.00000    0.00830   -0.01504
 43 Mo   -0.00000    0.02907   -0.02225
 44 Mo    0.00000   -0.59762    2.63291
 45 O     0.09825    0.06338   -0.07346
 46 O    -0.09825    0.06338   -0.07346
 47 O    -0.00000    0.04115   -0.03270
 48 O     0.00000   -0.00271    0.76583
 49 Mo   -0.00000    0.02040   -3.08388
 50 Mo   -0.00000    0.00428    2.33976
 51 O     2.47062    0.00038   -0.42661
 52 O    -2.47062    0.00038   -0.42661
 53 O    -0.00000    0.01573    2.32802
 54 O    -0.00000    0.00663   -2.99415
 55 Mo    0.00000   -0.02843    0.12693
 56 Mo    0.00000   -0.02283   -0.00943
 57 O     2.59918    0.02597   -0.28044
 58 O    -2.59918    0.02597   -0.28044
 59 O     0.00000   -0.07601    2.42860
 60 O     0.00000   -0.00811    0.00140
 61 Mo   -0.00000    0.04630   -0.04335
 62 Mo    0.00000    0.00186   -0.01475
 63 O     0.00113    0.00297    0.00758
 64 O    -0.00113    0.00297    0.00758
 65 O     0.00000   -0.02889    0.01566
 66 O     0.00000   -0.00273    0.01180
 67 Mo    0.00000   -0.05554    0.00621
 68 Mo   -0.00000    0.10101    0.03548
 69 O    -0.11118   -0.13566    0.16973
 70 O     0.11118   -0.13566    0.16973
 71 O    -0.00000    0.01807   -0.02513
 72 N     0.00000   -0.05119    0.53973
 73 N     0.00000   -0.99409    0.32632
 74 O    -0.00000    1.82239   -3.26144

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.367678   24.655787    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.840120   25.665261    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.924853   24.721109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:29:44  -3.91   +inf  -637.212284    3      1      
iter:   2  01:31:53  -3.25  -2.90  -637.870934    3      1      
iter:   3  01:34:00  -3.62  -2.22  -637.196989    3      1      
iter:   4  01:36:06  -4.34  -3.61  -637.195214    3      1      
iter:   5  01:38:16  -4.73  -4.16  -637.194953    2      1      
iter:   6  01:40:21  -5.00  -4.35  -637.194811    3      1      
iter:   7  01:42:29  -5.27  -4.40  -637.194796    2      1      
iter:   8  01:44:38  -5.63  -4.47  -637.194791    2      1      
iter:   9  01:46:44  -6.02  -4.71  -637.195046    2      1      
iter:  10  01:48:53  -6.19  -4.43  -637.194693    2      1      
iter:  11  01:51:00  -6.60  -4.65  -637.194791    2      1      
iter:  12  01:53:07  -6.67  -4.78  -637.194731    2      1      
iter:  13  01:55:17  -6.97  -4.71  -637.194754    2      1      
iter:  14  01:57:22  -7.18  -5.10  -637.194744    2      1      
iter:  15  01:59:29  -7.54  -5.17  -637.194796    2      1      

Converged after 15 iterations.

Dipole moment: (-59.240175, -42.793306, -0.347333) |e|*Ang

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

Kinetic:       +209.777410
Potential:     -421.599894
External:        +0.000000
XC:            -437.752803
Entropy (-ST):   -1.251755
Local:          +13.006369
--------------------------
Free energy:   -637.820674
Extrapolated:  -637.194796

Fermi level: -5.19236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06311    0.04787
  0   319     -5.01006    0.03091
  0   320     -4.99653    0.02748
  0   321     -4.98137    0.02403

  1   318     -5.30970    0.33945
  1   319     -5.28907    0.32202
  1   320     -5.26881    0.30326
  1   321     -5.20966    0.24140



Forces in eV/Ang:
  0 O    -0.00000    0.00762    0.77584
  1 Mo    0.00000   -0.01603   -3.06197
  2 Mo    0.00000   -0.00286    2.34834
  3 O     2.47250    0.00121   -0.42404
  4 O    -2.47250    0.00121   -0.42404
  5 O     0.00000   -0.01654    2.32757
  6 O     0.00000    0.00156   -3.01833
  7 Mo    0.00000   -0.18022   -0.17366
  8 Mo   -0.00000    0.05438   -0.14271
  9 O     2.62224    0.01766   -0.24867
 10 O    -2.62224    0.01766   -0.24867
 11 O     0.00000   -0.03393    2.19890
 12 O     0.00000    0.00071   -0.00001
 13 Mo   -0.00000    0.01821    0.00540
 14 Mo    0.00000    0.00105   -0.00729
 15 O    -0.00352    0.00094   -0.00101
 16 O     0.00352    0.00094   -0.00101
 17 O    -0.00000    0.07636   -0.17953
 18 O     0.00000   -0.00297   -0.00249
 19 Mo   -0.00000    0.02548    0.07863
 20 Mo    0.00000   -0.23067   -0.30933
 21 O    -0.04673   -0.00573   -0.00168
 22 O     0.04673   -0.00573   -0.00168
 23 O     0.00000   -0.03411   -0.05427
 24 O     0.00000   -0.00282    0.77503
 25 Mo    0.00000   -0.01440   -3.09897
 26 Mo    0.00000   -0.00245    2.35734
 27 O     2.47659   -0.00084   -0.42502
 28 O    -2.47659   -0.00084   -0.42502
 29 O    -0.00000    0.01072    2.31229
 30 O     0.00000   -0.01778   -2.99677
 31 Mo   -0.00000    0.25812   -0.09362
 32 Mo    0.00000   -0.00748    0.06587
 33 O     2.60839   -0.03359   -0.26758
 34 O    -2.60839   -0.03359   -0.26758
 35 O    -0.00000    0.03256    2.21799
 36 O    -0.00000    0.00732   -0.00205
 37 Mo    0.00000   -0.02397   -0.00365
 38 Mo    0.00000   -0.00185   -0.00635
 39 O     0.00212    0.00383    0.00111
 40 O    -0.00212    0.00383    0.00111
 41 O     0.00000   -0.04041    0.12457
 42 O    -0.00000    0.00831   -0.01495
 43 Mo   -0.00000    0.02914   -0.02260
 44 Mo    0.00000   -0.60608    2.63128
 45 O     0.09682    0.06138   -0.07033
 46 O    -0.09682    0.06138   -0.07033
 47 O    -0.00000    0.04113   -0.03180
 48 O     0.00000   -0.00274    0.76542
 49 Mo   -0.00000    0.02043   -3.08383
 50 Mo   -0.00000    0.00425    2.34016
 51 O     2.47107    0.00036   -0.42659
 52 O    -2.47107    0.00036   -0.42659
 53 O    -0.00000    0.01571    2.32809
 54 O    -0.00000    0.00667   -2.99359
 55 Mo    0.00000   -0.02843    0.12678
 56 Mo    0.00000   -0.02285   -0.00972
 57 O     2.59922    0.02599   -0.28054
 58 O    -2.59922    0.02599   -0.28054
 59 O     0.00000   -0.07600    2.42862
 60 O     0.00000   -0.00796    0.00158
 61 Mo   -0.00000    0.04700   -0.04299
 62 Mo    0.00000    0.00199   -0.01439
 63 O     0.00114    0.00295    0.00756
 64 O    -0.00114    0.00295    0.00756
 65 O     0.00000   -0.03016    0.01420
 66 O     0.00000   -0.00289    0.01211
 67 Mo    0.00000   -0.05525    0.00471
 68 Mo   -0.00000    0.10288    0.03564
 69 O    -0.11187   -0.13664    0.17236
 70 O     0.11187   -0.13664    0.17236
 71 O    -0.00000    0.01854   -0.02419
 72 N     0.00000   -0.08135    0.40409
 73 N     0.00000   -0.95502    0.48569
 74 O    -0.00000    1.84890   -3.27065

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.364968   24.658267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.840232   25.665211    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.926233   24.722871    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:45  -4.31   +inf  -637.192460    3      1      
iter:   2  02:12:50  -4.20  -3.39  -637.268841    3      1      
iter:   3  02:14:58  -4.44  -2.71  -637.192520    3      1      
iter:   4  02:17:06  -5.05  -4.29  -637.192264    2      1      
iter:   5  02:19:12  -5.42  -4.22  -637.192768    3      1      
iter:   6  02:21:20  -5.76  -4.34  -637.192523    2      1      
iter:   7  02:23:27  -6.01  -4.61  -637.192569    2      1      
iter:   8  02:25:34  -6.42  -4.58  -637.192541    2      1      
iter:   9  02:27:43  -6.57  -4.72  -637.192410    2      1      
iter:  10  02:29:48  -6.98  -4.70  -637.192502    2      1      
iter:  11  02:31:56  -7.19  -5.00  -637.192451    2      1      
iter:  12  02:34:05  -7.35  -4.88  -637.192514    2      1      
iter:  13  02:36:10  -7.47  -5.22  -637.192532    2      1      

Converged after 13 iterations.

Dipole moment: (-59.240166, -42.797392, -0.346742) |e|*Ang

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

Kinetic:       +209.769608
Potential:     -421.592879
External:        +0.000000
XC:            -437.752038
Entropy (-ST):   -1.251720
Local:          +13.008637
--------------------------
Free energy:   -637.818392
Extrapolated:  -637.192532

Fermi level: -5.19176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06244    0.04785
  0   319     -5.00948    0.03091
  0   320     -4.99590    0.02747
  0   321     -4.98101    0.02408

  1   318     -5.30908    0.33944
  1   319     -5.28838    0.32194
  1   320     -5.26821    0.30327
  1   321     -5.20897    0.24130



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77600
  1 Mo    0.00000   -0.01600   -3.06152
  2 Mo    0.00000   -0.00286    2.34835
  3 O     2.47238    0.00123   -0.42401
  4 O    -2.47238    0.00123   -0.42401
  5 O     0.00000   -0.01652    2.32788
  6 O     0.00000    0.00157   -3.01817
  7 Mo    0.00000   -0.18020   -0.17346
  8 Mo   -0.00000    0.05438   -0.14274
  9 O     2.62214    0.01768   -0.24864
 10 O    -2.62214    0.01768   -0.24864
 11 O     0.00000   -0.03393    2.19887
 12 O     0.00000    0.00075   -0.00010
 13 Mo   -0.00000    0.01763    0.00494
 14 Mo    0.00000    0.00108   -0.00797
 15 O    -0.00354    0.00101   -0.00116
 16 O     0.00354    0.00101   -0.00116
 17 O    -0.00000    0.07786   -0.17167
 18 O     0.00000   -0.00295   -0.00268
 19 Mo   -0.00000    0.02509    0.07763
 20 Mo    0.00000   -0.23780   -0.31245
 21 O    -0.04811   -0.00434   -0.00114
 22 O     0.04811   -0.00434   -0.00114
 23 O     0.00000   -0.03408   -0.05372
 24 O     0.00000   -0.00282    0.77517
 25 Mo    0.00000   -0.01440   -3.09848
 26 Mo    0.00000   -0.00247    2.35741
 27 O     2.47648   -0.00087   -0.42499
 28 O    -2.47648   -0.00087   -0.42499
 29 O    -0.00000    0.01069    2.31250
 30 O     0.00000   -0.01777   -2.99663
 31 Mo   -0.00000    0.25809   -0.09345
 32 Mo    0.00000   -0.00751    0.06586
 33 O     2.60831   -0.03361   -0.26757
 34 O    -2.60831   -0.03361   -0.26757
 35 O    -0.00000    0.03255    2.21779
 36 O    -0.00000    0.00712   -0.00209
 37 Mo    0.00000   -0.02339   -0.00569
 38 Mo    0.00000   -0.00168   -0.00708
 39 O     0.00214    0.00374    0.00118
 40 O    -0.00214    0.00374    0.00118
 41 O     0.00000   -0.04029    0.12714
 42 O    -0.00000    0.00780   -0.01463
 43 Mo   -0.00000    0.03011   -0.02315
 44 Mo    0.00000   -0.60867    2.67252
 45 O     0.09275    0.06061   -0.06680
 46 O    -0.09275    0.06061   -0.06680
 47 O    -0.00000    0.04059   -0.03178
 48 O     0.00000   -0.00273    0.76556
 49 Mo   -0.00000    0.02043   -3.08338
 50 Mo   -0.00000    0.00428    2.34020
 51 O     2.47098    0.00037   -0.42656
 52 O    -2.47098    0.00037   -0.42656
 53 O    -0.00000    0.01571    2.32836
 54 O    -0.00000    0.00663   -2.99346
 55 Mo    0.00000   -0.02844    0.12702
 56 Mo    0.00000   -0.02283   -0.00978
 57 O     2.59911    0.02601   -0.28051
 58 O    -2.59911    0.02601   -0.28051
 59 O     0.00000   -0.07599    2.42845
 60 O     0.00000   -0.00766    0.00181
 61 Mo   -0.00000    0.04736   -0.04295
 62 Mo    0.00000    0.00186   -0.01489
 63 O     0.00099    0.00289    0.00735
 64 O    -0.00099    0.00289    0.00735
 65 O     0.00000   -0.03028    0.01287
 66 O     0.00000   -0.00239    0.01195
 67 Mo    0.00000   -0.05645    0.00440
 68 Mo   -0.00000    0.10230    0.03450
 69 O    -0.11268   -0.13746    0.17179
 70 O     0.11268   -0.13746    0.17179
 71 O    -0.00000    0.01937   -0.02412
 72 N     0.00000   -0.09981    0.29052
 73 N     0.00000   -0.89373    0.59938
 74 O    -0.00000    1.84122   -3.30897

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   ON  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    1.359864   24.662158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.846872   25.663039    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.925834   24.727095    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:50:09  -3.38   +inf  -637.171062    3      1      
iter:   2  02:52:18  -3.98  -3.44  -637.183700    3      1      
iter:   3  02:54:23  -4.30  -3.18  -637.172663    2      1      
iter:   4  02:56:31  -4.59  -3.29  -637.173275    3      1      
iter:   5  02:58:40  -4.79  -3.60  -637.171030    3      1      
iter:   6  03:00:45  -5.02  -3.83  -637.171475    2      1      
iter:   7  03:02:54  -5.35  -4.31  -637.171293    2      1      
iter:   8  03:05:01  -5.57  -4.26  -637.171815    2      1      
iter:   9  03:07:08  -5.86  -4.22  -637.171468    2      1      
iter:  10  03:09:17  -6.29  -4.55  -637.171377    2      1      
iter:  11  03:11:23  -6.48  -4.51  -637.171637    2      1      
iter:  12  03:13:30  -6.54  -4.46  -637.171482    2      1      
iter:  13  03:15:39  -6.76  -4.99  -637.171458    2      1      
iter:  14  03:17:44  -7.21  -4.95  -637.171443    2      1      
iter:  15  03:19:52  -7.55  -5.01  -637.171470    2      1      

Converged after 15 iterations.

Dipole moment: (-59.240166, -42.802119, -0.348260) |e|*Ang

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

Kinetic:       +209.462475
Potential:     -421.328588
External:        +0.000000
XC:            -437.692791
Entropy (-ST):   -1.251921
Local:          +13.013395
--------------------------
Free energy:   -637.797431
Extrapolated:  -637.171470

Fermi level: -5.19306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06404    0.04796
  0   319     -5.01098    0.03096
  0   320     -4.99713    0.02745
  0   321     -4.98246    0.02411

  1   318     -5.31034    0.33940
  1   319     -5.28997    0.32220
  1   320     -5.26906    0.30283
  1   321     -5.21046    0.24150



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77564
  1 Mo    0.00000   -0.01597   -3.06195
  2 Mo    0.00000   -0.00289    2.34808
  3 O     2.47283    0.00123   -0.42405
  4 O    -2.47283    0.00123   -0.42405
  5 O     0.00000   -0.01655    2.32834
  6 O     0.00000    0.00158   -3.01869
  7 Mo    0.00000   -0.18018   -0.17283
  8 Mo   -0.00000    0.05445   -0.14208
  9 O     2.62271    0.01764   -0.24818
 10 O    -2.62271    0.01764   -0.24818
 11 O     0.00000   -0.03400    2.19951
 12 O     0.00000    0.00117    0.00023
 13 Mo   -0.00000    0.01630    0.00624
 14 Mo    0.00000    0.00121   -0.00726
 15 O    -0.00358    0.00117   -0.00021
 16 O     0.00358    0.00117   -0.00021
 17 O    -0.00000    0.08212   -0.15880
 18 O     0.00000   -0.00303   -0.00253
 19 Mo   -0.00000    0.02610    0.08102
 20 Mo    0.00000   -0.25664   -0.31661
 21 O    -0.05268   -0.00283   -0.00072
 22 O     0.05268   -0.00283   -0.00072
 23 O     0.00000   -0.03505   -0.05479
 24 O     0.00000   -0.00281    0.77484
 25 Mo    0.00000   -0.01446   -3.09893
 26 Mo    0.00000   -0.00243    2.35719
 27 O     2.47693   -0.00088   -0.42504
 28 O    -2.47693   -0.00088   -0.42504
 29 O    -0.00000    0.01069    2.31281
 30 O     0.00000   -0.01782   -2.99718
 31 Mo   -0.00000    0.25805   -0.09270
 32 Mo    0.00000   -0.00752    0.06679
 33 O     2.60893   -0.03364   -0.26717
 34 O    -2.60893   -0.03364   -0.26717
 35 O    -0.00000    0.03251    2.21832
 36 O    -0.00000    0.00674   -0.00182
 37 Mo    0.00000   -0.02194   -0.00851
 38 Mo    0.00000   -0.00157   -0.00588
 39 O     0.00225    0.00349    0.00225
 40 O    -0.00225    0.00349    0.00225
 41 O     0.00000   -0.04056    0.13321
 42 O    -0.00000    0.00753   -0.01489
 43 Mo   -0.00000    0.03006   -0.02206
 44 Mo    0.00000   -0.61882    2.77626
 45 O     0.08588    0.06073   -0.06103
 46 O    -0.08588    0.06073   -0.06103
 47 O    -0.00000    0.04192   -0.03294
 48 O     0.00000   -0.00275    0.76518
 49 Mo   -0.00000    0.02049   -3.08385
 50 Mo   -0.00000    0.00429    2.33995
 51 O     2.47144    0.00037   -0.42660
 52 O    -2.47144    0.00037   -0.42660
 53 O    -0.00000    0.01572    2.32881
 54 O    -0.00000    0.00664   -2.99398
 55 Mo    0.00000   -0.02841    0.12772
 56 Mo    0.00000   -0.02285   -0.00944
 57 O     2.59968    0.02608   -0.28007
 58 O    -2.59968    0.02608   -0.28007
 59 O     0.00000   -0.07596    2.42907
 60 O     0.00000   -0.00742    0.00280
 61 Mo   -0.00000    0.04857   -0.04146
 62 Mo    0.00000    0.00178   -0.01395
 63 O     0.00092    0.00292    0.00803
 64 O    -0.00092    0.00292    0.00803
 65 O     0.00000   -0.03144    0.01238
 66 O     0.00000   -0.00199    0.01228
 67 Mo    0.00000   -0.05773    0.00754
 68 Mo   -0.00000    0.10311    0.03271
 69 O    -0.11472   -0.14027    0.17335
 70 O     0.11472   -0.14027    0.17335
 71 O    -0.00000    0.01949   -0.02511
 72 N     0.00000   -0.09966    0.24546
 73 N     0.00000   -0.96289    0.67952
 74 O    -0.00000    1.85802   -3.43266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   ON  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    1.360981   24.661569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.844593   25.664859    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.925755   24.726628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:38:20  -4.31   +inf  -637.194152    3      1      
iter:   2  03:40:30  -3.56  -3.04  -637.455606    3      1      
iter:   3  03:42:35  -3.89  -2.36  -637.180564    3      1      
iter:   4  03:44:42  -4.33  -3.39  -637.176507    3      1      
iter:   5  03:46:51  -4.90  -4.26  -637.176151    2      1      
iter:   6  03:48:56  -5.28  -4.56  -637.176057    2      1      
iter:   7  03:51:04  -5.61  -4.76  -637.175929    2      1      
iter:   8  03:53:12  -5.88  -4.69  -637.176132    2      1      
iter:   9  03:55:18  -6.30  -4.68  -637.175946    2      1      
iter:  10  03:57:28  -6.55  -4.76  -637.175985    2      1      
iter:  11  03:59:34  -6.87  -5.05  -637.176048    2      1      
iter:  12  04:01:41  -7.01  -4.95  -637.176018    2      1      
iter:  13  04:03:51  -7.34  -5.02  -637.175995    2      1      
iter:  14  04:05:55  -7.45  -5.38  -637.176057    2      1      

Converged after 14 iterations.

Dipole moment: (-59.240166, -42.800898, -0.348121) |e|*Ang

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

Kinetic:       +209.410832
Potential:     -421.290867
External:        +0.000000
XC:            -437.677590
Entropy (-ST):   -1.251776
Local:          +13.007456
--------------------------
Free energy:   -637.801945
Extrapolated:  -637.176057

Fermi level: -5.19322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06382    0.04782
  0   319     -5.01101    0.03093
  0   320     -4.99740    0.02748
  0   321     -4.98271    0.02414

  1   318     -5.31055    0.33944
  1   319     -5.28984    0.32194
  1   320     -5.26959    0.30318
  1   321     -5.21034    0.24120



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77597
  1 Mo    0.00000   -0.01597   -3.06222
  2 Mo    0.00000   -0.00287    2.34759
  3 O     2.47215    0.00123   -0.42420
  4 O    -2.47215    0.00123   -0.42420
  5 O     0.00000   -0.01650    2.32795
  6 O     0.00000    0.00159   -3.01865
  7 Mo    0.00000   -0.18025   -0.17298
  8 Mo   -0.00000    0.05445   -0.14253
  9 O     2.62227    0.01767   -0.24839
 10 O    -2.62227    0.01767   -0.24839
 11 O     0.00000   -0.03395    2.19893
 12 O     0.00000    0.00117   -0.00026
 13 Mo   -0.00000    0.01633    0.00563
 14 Mo    0.00000    0.00116   -0.00752
 15 O    -0.00356    0.00119   -0.00032
 16 O     0.00356    0.00119   -0.00032
 17 O    -0.00000    0.08105   -0.16168
 18 O     0.00000   -0.00299   -0.00240
 19 Mo   -0.00000    0.02587    0.07947
 20 Mo    0.00000   -0.25194   -0.31449
 21 O    -0.05149   -0.00316   -0.00124
 22 O     0.05149   -0.00316   -0.00124
 23 O     0.00000   -0.03469   -0.05443
 24 O     0.00000   -0.00282    0.77516
 25 Mo    0.00000   -0.01444   -3.09919
 26 Mo    0.00000   -0.00246    2.35667
 27 O     2.47624   -0.00087   -0.42518
 28 O    -2.47624   -0.00087   -0.42518
 29 O    -0.00000    0.01067    2.31245
 30 O     0.00000   -0.01777   -2.99716
 31 Mo   -0.00000    0.25812   -0.09290
 32 Mo    0.00000   -0.00752    0.06624
 33 O     2.60848   -0.03363   -0.26733
 34 O    -2.60848   -0.03363   -0.26733
 35 O    -0.00000    0.03253    2.21783
 36 O    -0.00000    0.00684   -0.00217
 37 Mo    0.00000   -0.02242   -0.00834
 38 Mo    0.00000   -0.00157   -0.00697
 39 O     0.00227    0.00357    0.00213
 40 O    -0.00227    0.00357    0.00213
 41 O     0.00000   -0.04047    0.13224
 42 O    -0.00000    0.00771   -0.01417
 43 Mo   -0.00000    0.03029   -0.02334
 44 Mo    0.00000   -0.61790    2.75734
 45 O     0.08807    0.06130   -0.06376
 46 O    -0.08807    0.06130   -0.06376
 47 O    -0.00000    0.04140   -0.03386
 48 O     0.00000   -0.00274    0.76551
 49 Mo   -0.00000    0.02046   -3.08412
 50 Mo   -0.00000    0.00429    2.33945
 51 O     2.47076    0.00036   -0.42675
 52 O    -2.47076    0.00036   -0.42675
 53 O    -0.00000    0.01570    2.32841
 54 O    -0.00000    0.00660   -2.99396
 55 Mo    0.00000   -0.02843    0.12763
 56 Mo    0.00000   -0.02286   -0.00975
 57 O     2.59925    0.02605   -0.28023
 58 O    -2.59925    0.02605   -0.28023
 59 O     0.00000   -0.07598    2.42848
 60 O     0.00000   -0.00756    0.00228
 61 Mo   -0.00000    0.04862   -0.04235
 62 Mo    0.00000    0.00177   -0.01480
 63 O     0.00115    0.00284    0.00809
 64 O    -0.00115    0.00284    0.00809
 65 O     0.00000   -0.03093    0.01212
 66 O     0.00000   -0.00213    0.01250
 67 Mo    0.00000   -0.05776    0.00512
 68 Mo   -0.00000    0.10430    0.03323
 69 O    -0.11460   -0.13989    0.17278
 70 O     0.11460   -0.13989    0.17278
 71 O    -0.00000    0.01955   -0.02498
 72 N     0.00000   -0.07244    0.32228
 73 N     0.00000   -0.96676    0.57106
 74 O    -0.00000    1.85093   -3.41459

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.360477   24.662390    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.844881   25.665987    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.923908   24.727722    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:15  -4.59   +inf  -637.170079    3      1      
iter:   2  04:26:21  -3.93  -3.19  -637.314023    3      1      
iter:   3  04:28:31  -4.20  -2.57  -637.170884    3      1      
iter:   4  04:30:37  -4.92  -3.57  -637.169734    3      1      
iter:   5  04:32:44  -5.21  -4.24  -637.168994    3      1      
iter:   6  04:34:53  -5.62  -4.16  -637.169389    3      1      
iter:   7  04:36:59  -6.01  -4.57  -637.169306    2      1      
iter:   8  04:39:03  -6.29  -4.56  -637.169441    2      1      
iter:   9  04:41:10  -6.57  -5.00  -637.169455    2      1      
iter:  10  04:43:17  -6.83  -4.97  -637.169316    2      1      
iter:  11  04:45:26  -7.08  -4.60  -637.169438    2      1      
iter:  12  04:47:31  -7.34  -5.05  -637.169429    2      1      
iter:  13  04:49:38  -7.54  -5.38  -637.169418    2      1      

Converged after 13 iterations.

Dipole moment: (-59.240193, -42.800770, -0.349607) |e|*Ang

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

Kinetic:       +209.182645
Potential:     -421.102400
External:        +0.000000
XC:            -437.634647
Entropy (-ST):   -1.251947
Local:          +13.010958
--------------------------
Free energy:   -637.795391
Extrapolated:  -637.169418

Fermi level: -5.19441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06531    0.04793
  0   319     -5.01229    0.03095
  0   320     -4.99849    0.02746
  0   321     -4.98388    0.02413

  1   318     -5.31165    0.33937
  1   319     -5.29117    0.32207
  1   320     -5.27052    0.30294
  1   321     -5.21175    0.24145



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77584
  1 Mo    0.00000   -0.01599   -3.06172
  2 Mo    0.00000   -0.00288    2.34871
  3 O     2.47278    0.00124   -0.42382
  4 O    -2.47278    0.00124   -0.42382
  5 O     0.00000   -0.01652    2.32838
  6 O     0.00000    0.00158   -3.01807
  7 Mo    0.00000   -0.18020   -0.17301
  8 Mo   -0.00000    0.05448   -0.14234
  9 O     2.62238    0.01765   -0.24841
 10 O    -2.62238    0.01765   -0.24841
 11 O     0.00000   -0.03398    2.19921
 12 O     0.00000    0.00118    0.00010
 13 Mo   -0.00000    0.01617    0.00521
 14 Mo    0.00000    0.00120   -0.00787
 15 O    -0.00367    0.00119   -0.00054
 16 O     0.00367    0.00119   -0.00054
 17 O    -0.00000    0.08083   -0.15966
 18 O     0.00000   -0.00299   -0.00285
 19 Mo   -0.00000    0.02603    0.08079
 20 Mo    0.00000   -0.25194   -0.30720
 21 O    -0.05224   -0.00295   -0.00146
 22 O     0.05224   -0.00295   -0.00146
 23 O     0.00000   -0.03483   -0.05510
 24 O     0.00000   -0.00282    0.77502
 25 Mo    0.00000   -0.01444   -3.09869
 26 Mo    0.00000   -0.00245    2.35781
 27 O     2.47687   -0.00088   -0.42480
 28 O    -2.47687   -0.00088   -0.42480
 29 O    -0.00000    0.01067    2.31291
 30 O     0.00000   -0.01782   -2.99656
 31 Mo   -0.00000    0.25808   -0.09294
 32 Mo    0.00000   -0.00754    0.06643
 33 O     2.60859   -0.03364   -0.26736
 34 O    -2.60859   -0.03364   -0.26736
 35 O    -0.00000    0.03252    2.21797
 36 O    -0.00000    0.00673   -0.00180
 37 Mo    0.00000   -0.02217   -0.00874
 38 Mo    0.00000   -0.00162   -0.00671
 39 O     0.00222    0.00351    0.00188
 40 O    -0.00222    0.00351    0.00188
 41 O     0.00000   -0.04077    0.13420
 42 O    -0.00000    0.00771   -0.01490
 43 Mo   -0.00000    0.03036   -0.02222
 44 Mo    0.00000   -0.62677    2.79247
 45 O     0.08739    0.06148   -0.06364
 46 O    -0.08739    0.06148   -0.06364
 47 O    -0.00000    0.04225   -0.03380
 48 O     0.00000   -0.00274    0.76536
 49 Mo   -0.00000    0.02049   -3.08361
 50 Mo   -0.00000    0.00429    2.34059
 51 O     2.47139    0.00037   -0.42637
 52 O    -2.47139    0.00037   -0.42637
 53 O    -0.00000    0.01571    2.32883
 54 O    -0.00000    0.00665   -2.99337
 55 Mo    0.00000   -0.02842    0.12749
 56 Mo    0.00000   -0.02287   -0.00970
 57 O     2.59937    0.02606   -0.28027
 58 O    -2.59937    0.02606   -0.28027
 59 O     0.00000   -0.07597    2.42875
 60 O     0.00000   -0.00753    0.00265
 61 Mo   -0.00000    0.04902   -0.04265
 62 Mo    0.00000    0.00185   -0.01469
 63 O     0.00094    0.00289    0.00777
 64 O    -0.00094    0.00289    0.00777
 65 O     0.00000   -0.03121    0.01222
 66 O     0.00000   -0.00215    0.01219
 67 Mo    0.00000   -0.05849    0.00690
 68 Mo   -0.00000    0.10515    0.03457
 69 O    -0.11569   -0.14113    0.17418
 70 O     0.11569   -0.14113    0.17418
 71 O    -0.00000    0.01936   -0.02523
 72 N     0.00000   -0.04876    0.39101
 73 N     0.00000   -1.01203    0.49054
 74 O    -0.00000    1.87030   -3.45334

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   O   Mo O           
        O   O    N 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    1.359983   24.663884    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.844504   25.667547    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.920513   24.729342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:28  -4.33   +inf  -637.166685    3      1      
iter:   2  05:01:32  -3.99  -3.27  -637.254396    3      1      
iter:   3  05:03:40  -4.32  -2.58  -637.160934    3      1      
iter:   4  05:05:48  -4.77  -3.63  -637.159269    3      1      
iter:   5  05:07:54  -5.32  -4.24  -637.158807    3      1      
iter:   6  05:10:03  -5.49  -4.27  -637.159088    2      1      
iter:   7  05:12:09  -6.00  -4.68  -637.159036    2      1      
iter:   8  05:14:16  -6.21  -4.58  -637.159116    2      1      
iter:   9  05:16:26  -6.45  -4.95  -637.159116    2      1      
iter:  10  05:18:30  -6.61  -5.01  -637.159173    2      1      
iter:  11  05:20:37  -7.08  -4.91  -637.159012    2      1      
iter:  12  05:22:46  -7.23  -4.80  -637.159118    2      1      
iter:  13  05:24:50  -7.52  -5.20  -637.159131    2      1      

Converged after 13 iterations.

Dipole moment: (-59.240199, -42.801259, -0.350368) |e|*Ang

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

Kinetic:       +208.993943
Potential:     -420.942912
External:        +0.000000
XC:            -437.597706
Entropy (-ST):   -1.251912
Local:          +13.013499
--------------------------
Free energy:   -637.785087
Extrapolated:  -637.159131

Fermi level: -5.19522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06598    0.04788
  0   319     -5.01314    0.03096
  0   320     -4.99930    0.02746
  0   321     -4.98482    0.02416

  1   318     -5.31250    0.33940
  1   319     -5.29190    0.32199
  1   320     -5.27142    0.30302
  1   321     -5.21245    0.24132



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77599
  1 Mo    0.00000   -0.01602   -3.06202
  2 Mo    0.00000   -0.00288    2.34820
  3 O     2.47242    0.00122   -0.42400
  4 O    -2.47242    0.00122   -0.42400
  5 O     0.00000   -0.01650    2.32825
  6 O     0.00000    0.00161   -3.01856
  7 Mo    0.00000   -0.18023   -0.17309
  8 Mo   -0.00000    0.05455   -0.14255
  9 O     2.62226    0.01766   -0.24842
 10 O    -2.62226    0.01766   -0.24842
 11 O     0.00000   -0.03399    2.19902
 12 O     0.00000    0.00133   -0.00003
 13 Mo   -0.00000    0.01557    0.00461
 14 Mo    0.00000    0.00125   -0.00816
 15 O    -0.00360    0.00127   -0.00058
 16 O     0.00360    0.00127   -0.00058
 17 O    -0.00000    0.08033   -0.15587
 18 O     0.00000   -0.00301   -0.00289
 19 Mo   -0.00000    0.02635    0.08127
 20 Mo    0.00000   -0.25210   -0.30202
 21 O    -0.05290   -0.00212   -0.00080
 22 O     0.05290   -0.00212   -0.00080
 23 O     0.00000   -0.03480   -0.05528
 24 O     0.00000   -0.00282    0.77517
 25 Mo    0.00000   -0.01443   -3.09901
 26 Mo    0.00000   -0.00244    2.35731
 27 O     2.47652   -0.00087   -0.42497
 28 O    -2.47652   -0.00087   -0.42497
 29 O    -0.00000    0.01065    2.31276
 30 O     0.00000   -0.01779   -2.99705
 31 Mo   -0.00000    0.25810   -0.09303
 32 Mo    0.00000   -0.00757    0.06618
 33 O     2.60851   -0.03364   -0.26736
 34 O    -2.60851   -0.03364   -0.26736
 35 O    -0.00000    0.03254    2.21773
 36 O    -0.00000    0.00662   -0.00177
 37 Mo    0.00000   -0.02200   -0.00981
 38 Mo    0.00000   -0.00150   -0.00732
 39 O     0.00239    0.00345    0.00194
 40 O    -0.00239    0.00345    0.00194
 41 O     0.00000   -0.04121    0.13681
 42 O    -0.00000    0.00768   -0.01463
 43 Mo   -0.00000    0.03058   -0.02147
 44 Mo    0.00000   -0.64195    2.84488
 45 O     0.08658    0.06095   -0.06353
 46 O    -0.08658    0.06095   -0.06353
 47 O    -0.00000    0.04269   -0.03401
 48 O     0.00000   -0.00275    0.76550
 49 Mo   -0.00000    0.02051   -3.08392
 50 Mo   -0.00000    0.00429    2.34006
 51 O     2.47103    0.00037   -0.42655
 52 O    -2.47103    0.00037   -0.42655
 53 O    -0.00000    0.01571    2.32869
 54 O    -0.00000    0.00660   -2.99385
 55 Mo    0.00000   -0.02844    0.12751
 56 Mo    0.00000   -0.02289   -0.00988
 57 O     2.59929    0.02606   -0.28028
 58 O    -2.59929    0.02606   -0.28028
 59 O     0.00000   -0.07598    2.42845
 60 O     0.00000   -0.00767    0.00260
 61 Mo   -0.00000    0.05027   -0.04335
 62 Mo    0.00000    0.00170   -0.01524
 63 O     0.00113    0.00279    0.00785
 64 O    -0.00113    0.00279    0.00785
 65 O     0.00000   -0.03145    0.01138
 66 O     0.00000   -0.00214    0.01238
 67 Mo    0.00000   -0.05969    0.00743
 68 Mo   -0.00000    0.10741    0.03668
 69 O    -0.11759   -0.14301    0.17705
 70 O     0.11759   -0.14301    0.17705
 71 O    -0.00000    0.01978   -0.02496
 72 N     0.00000   -0.05429    0.40113
 73 N     0.00000   -1.01985    0.45772
 74 O    -0.00000    1.90684   -3.51105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   ON  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    1.358318   24.666213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.845210   25.668473    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.914184   24.732157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:36:47  -3.87   +inf  -637.139092    3      1      
iter:   2  05:38:53  -4.43  -3.52  -637.146981    3      1      
iter:   3  05:41:01  -4.67  -3.05  -637.144470    3      1      
iter:   4  05:43:08  -5.02  -3.34  -637.137251    3      1      
iter:   5  05:45:15  -5.20  -3.95  -637.137135    3      1      
iter:   6  05:47:24  -5.37  -4.03  -637.137553    2      1      
iter:   7  05:49:28  -5.90  -4.48  -637.137408    2      1      
iter:   8  05:51:36  -6.03  -4.38  -637.137561    2      1      
iter:   9  05:53:44  -6.24  -4.69  -637.137506    2      1      
iter:  10  05:55:50  -6.48  -4.72  -637.137538    2      1      
iter:  11  05:57:58  -6.58  -4.50  -637.137534    2      1      
iter:  12  06:00:05  -6.96  -4.92  -637.137430    2      1      
iter:  13  06:02:11  -7.21  -4.74  -637.137590    2      1      
iter:  14  06:04:21  -7.73  -4.98  -637.137521    2      1      

Converged after 14 iterations.

Dipole moment: (-59.240212, -42.802607, -0.351665) |e|*Ang

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

Kinetic:       +208.774109
Potential:     -420.749889
External:        +0.000000
XC:            -437.553324
Entropy (-ST):   -1.252041
Local:          +13.017603
--------------------------
Free energy:   -637.763541
Extrapolated:  -637.137521

Fermi level: -5.19634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06728    0.04794
  0   319     -5.01443    0.03101
  0   320     -5.00033    0.02743
  0   321     -4.98601    0.02417

  1   318     -5.31357    0.33936
  1   319     -5.29315    0.32210
  1   320     -5.27231    0.30279
  1   321     -5.21368    0.24144



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77586
  1 Mo    0.00000   -0.01606   -3.06199
  2 Mo    0.00000   -0.00289    2.34843
  3 O     2.47276    0.00122   -0.42387
  4 O    -2.47276    0.00122   -0.42387
  5 O     0.00000   -0.01651    2.32857
  6 O     0.00000    0.00161   -3.01830
  7 Mo    0.00000   -0.18022   -0.17274
  8 Mo   -0.00000    0.05467   -0.14238
  9 O     2.62248    0.01763   -0.24822
 10 O    -2.62248    0.01763   -0.24822
 11 O     0.00000   -0.03402    2.19946
 12 O     0.00000    0.00153    0.00046
 13 Mo   -0.00000    0.01492    0.00449
 14 Mo    0.00000    0.00138   -0.00809
 15 O    -0.00364    0.00137   -0.00031
 16 O     0.00364    0.00137   -0.00031
 17 O    -0.00000    0.08021   -0.14858
 18 O     0.00000   -0.00311   -0.00297
 19 Mo   -0.00000    0.02686    0.08236
 20 Mo    0.00000   -0.25685   -0.30155
 21 O    -0.05448   -0.00100   -0.00017
 22 O     0.05448   -0.00100   -0.00017
 23 O     0.00000   -0.03514   -0.05649
 24 O     0.00000   -0.00282    0.77503
 25 Mo    0.00000   -0.01444   -3.09899
 26 Mo    0.00000   -0.00242    2.35758
 27 O     2.47685   -0.00087   -0.42484
 28 O    -2.47685   -0.00087   -0.42484
 29 O    -0.00000    0.01063    2.31312
 30 O     0.00000   -0.01782   -2.99685
 31 Mo   -0.00000    0.25807   -0.09267
 32 Mo    0.00000   -0.00762    0.06640
 33 O     2.60877   -0.03365   -0.26719
 34 O    -2.60877   -0.03365   -0.26719
 35 O    -0.00000    0.03251    2.21805
 36 O    -0.00000    0.00642   -0.00124
 37 Mo    0.00000   -0.02149   -0.01084
 38 Mo    0.00000   -0.00149   -0.00689
 39 O     0.00250    0.00331    0.00223
 40 O    -0.00250    0.00331    0.00223
 41 O     0.00000   -0.04218    0.14225
 42 O    -0.00000    0.00751   -0.01498
 43 Mo   -0.00000    0.03074   -0.02101
 44 Mo    0.00000   -0.67041    2.92646
 45 O     0.08476    0.06010   -0.06360
 46 O    -0.08476    0.06010   -0.06360
 47 O    -0.00000    0.04412   -0.03486
 48 O     0.00000   -0.00276    0.76532
 49 Mo   -0.00000    0.02057   -3.08390
 50 Mo   -0.00000    0.00430    2.34031
 51 O     2.47137    0.00036   -0.42643
 52 O    -2.47137    0.00036   -0.42643
 53 O    -0.00000    0.01572    2.32901
 54 O    -0.00000    0.00664   -2.99360
 55 Mo    0.00000   -0.02842    0.12788
 56 Mo    0.00000   -0.02294   -0.00982
 57 O     2.59953    0.02607   -0.28011
 58 O    -2.59953    0.02607   -0.28011
 59 O     0.00000   -0.07595    2.42883
 60 O     0.00000   -0.00784    0.00325
 61 Mo   -0.00000    0.05212   -0.04351
 62 Mo    0.00000    0.00169   -0.01480
 63 O     0.00106    0.00273    0.00805
 64 O    -0.00106    0.00273    0.00805
 65 O     0.00000   -0.03214    0.01108
 66 O     0.00000   -0.00209    0.01261
 67 Mo    0.00000   -0.06123    0.00799
 68 Mo   -0.00000    0.11189    0.03756
 69 O    -0.12088   -0.14653    0.18148
 70 O     0.12088   -0.14653    0.18148
 71 O    -0.00000    0.02020   -0.02530
 72 N     0.00000   -0.07953    0.37015
 73 N     0.00000   -1.03470    0.47331
 74 O    -0.00000    1.95943   -3.60121

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo   ON  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    1.355771   24.668156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.846341   25.668349    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.905160   24.735615    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:20:29  -3.59   +inf  -637.135578    3      1      
iter:   2  06:22:38  -3.33  -2.93  -637.582049    3      1      
iter:   3  06:24:44  -3.75  -2.25  -637.115076    3      1      
iter:   4  06:26:51  -4.13  -3.21  -637.107159    3      1      
iter:   5  06:29:00  -4.65  -3.97  -637.106101    3      1      
iter:   6  06:31:05  -4.82  -3.99  -637.106586    3      1      
iter:   7  06:33:13  -5.31  -4.36  -637.106476    2      1      
iter:   8  06:35:21  -5.54  -4.31  -637.106737    2      1      
iter:   9  06:37:25  -5.83  -4.43  -637.106458    2      1      
iter:  10  06:39:33  -6.01  -4.44  -637.106630    2      1      
iter:  11  06:41:41  -6.21  -4.64  -637.106571    2      1      
iter:  12  06:43:47  -6.54  -4.68  -637.106583    2      1      
iter:  13  06:45:55  -6.83  -4.77  -637.106553    2      1      
iter:  14  06:48:02  -7.19  -5.01  -637.106508    2      1      
iter:  15  06:50:09  -7.39  -4.91  -637.106668    2      1      
iter:  16  06:52:18  -7.63  -4.77  -637.106530    2      1      

Converged after 16 iterations.

Dipole moment: (-59.240237, -42.803742, -0.353414) |e|*Ang

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

Kinetic:       +208.541449
Potential:     -420.537558
External:        +0.000000
XC:            -437.504238
Entropy (-ST):   -1.252170
Local:          +13.019902
--------------------------
Free energy:   -637.732615
Extrapolated:  -637.106530

Fermi level: -5.19791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.06887    0.04795
  0   319     -5.01615    0.03105
  0   320     -5.00183    0.02742
  0   321     -4.98771    0.02420

  1   318     -5.31510    0.33933
  1   319     -5.29469    0.32208
  1   320     -5.27374    0.30266
  1   321     -5.21525    0.24143



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77592
  1 Mo    0.00000   -0.01609   -3.06168
  2 Mo    0.00000   -0.00290    2.34878
  3 O     2.47282    0.00121   -0.42379
  4 O    -2.47282    0.00121   -0.42379
  5 O     0.00000   -0.01648    2.32913
  6 O     0.00000    0.00163   -3.01819
  7 Mo    0.00000   -0.18027   -0.17263
  8 Mo   -0.00000    0.05481   -0.14232
  9 O     2.62243    0.01762   -0.24806
 10 O    -2.62243    0.01762   -0.24806
 11 O     0.00000   -0.03407    2.19969
 12 O     0.00000    0.00182    0.00093
 13 Mo   -0.00000    0.01437    0.00398
 14 Mo    0.00000    0.00154   -0.00798
 15 O    -0.00377    0.00155   -0.00002
 16 O     0.00377    0.00155   -0.00002
 17 O    -0.00000    0.08091   -0.14277
 18 O     0.00000   -0.00322   -0.00293
 19 Mo   -0.00000    0.02714    0.08338
 20 Mo    0.00000   -0.26485   -0.30628
 21 O    -0.05615    0.00013    0.00023
 22 O     0.05615    0.00013    0.00023
 23 O     0.00000   -0.03565   -0.05761
 24 O     0.00000   -0.00282    0.77510
 25 Mo    0.00000   -0.01448   -3.09873
 26 Mo    0.00000   -0.00240    2.35798
 27 O     2.47692   -0.00088   -0.42476
 28 O    -2.47692   -0.00088   -0.42476
 29 O    -0.00000    0.01061    2.31365
 30 O     0.00000   -0.01781   -2.99678
 31 Mo   -0.00000    0.25808   -0.09259
 32 Mo    0.00000   -0.00767    0.06652
 33 O     2.60879   -0.03367   -0.26702
 34 O    -2.60879   -0.03367   -0.26702
 35 O    -0.00000    0.03251    2.21803
 36 O    -0.00000    0.00626   -0.00076
 37 Mo    0.00000   -0.02133   -0.01260
 38 Mo    0.00000   -0.00144   -0.00688
 39 O     0.00256    0.00311    0.00266
 40 O    -0.00256    0.00311    0.00266
 41 O     0.00000   -0.04334    0.14989
 42 O    -0.00000    0.00749   -0.01466
 43 Mo   -0.00000    0.03163   -0.02133
 44 Mo    0.00000   -0.71366    3.01755
 45 O     0.08343    0.05941   -0.06466
 46 O    -0.08343    0.05941   -0.06466
 47 O    -0.00000    0.04550   -0.03642
 48 O     0.00000   -0.00277    0.76532
 49 Mo   -0.00000    0.02066   -3.08362
 50 Mo   -0.00000    0.00431    2.34067
 51 O     2.47144    0.00036   -0.42635
 52 O    -2.47144    0.00036   -0.42635
 53 O    -0.00000    0.01572    2.32956
 54 O    -0.00000    0.00661   -2.99348
 55 Mo    0.00000   -0.02841    0.12802
 56 Mo    0.00000   -0.02301   -0.00978
 57 O     2.59954    0.02610   -0.27994
 58 O    -2.59954    0.02610   -0.27994
 59 O     0.00000   -0.07594    2.42876
 60 O     0.00000   -0.00815    0.00384
 61 Mo   -0.00000    0.05490   -0.04431
 62 Mo    0.00000    0.00161   -0.01488
 63 O     0.00118    0.00261    0.00851
 64 O    -0.00118    0.00261    0.00851
 65 O     0.00000   -0.03346    0.01036
 66 O     0.00000   -0.00222    0.01328
 67 Mo    0.00000   -0.06339    0.00647
 68 Mo   -0.00000    0.11858    0.03755
 69 O    -0.12506   -0.15151    0.18640
 70 O     0.12506   -0.15151    0.18640
 71 O    -0.00000    0.02130   -0.02572
 72 N     0.00000   -0.09518    0.33057
 73 N     0.00000   -1.05416    0.50735
 74 O    -0.00000    2.01282   -3.70952

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.348254   24.672058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.849974   25.666287    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.874080   24.746039    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:10:37  -2.58   +inf  -637.185154    4      1      
iter:   2  07:12:46  -2.47  -2.51  -640.719103    36     1      
iter:   3  07:14:50  -2.90  -1.81  -637.075067    4      1      
iter:   4  07:16:58  -3.26  -2.67  -637.001429    4      1      
iter:   5  07:19:06  -3.83  -3.35  -636.996881    3      1      
iter:   6  07:21:12  -3.94  -3.60  -636.995884    3      1      
iter:   7  07:23:21  -4.36  -3.78  -636.995508    3      1      
iter:   8  07:25:27  -4.56  -3.79  -636.997355    3      1      
iter:   9  07:27:34  -4.96  -3.66  -636.994648    3      1      
iter:  10  07:29:43  -5.19  -3.65  -636.995424    3      1      
iter:  11  07:31:48  -5.13  -3.82  -636.995730    3      1      
iter:  12  07:33:55  -5.40  -4.05  -636.995243    2      1      
iter:  13  07:36:04  -5.55  -4.32  -636.995365    2      1      
iter:  14  07:38:09  -5.92  -4.45  -636.995099    2      1      
iter:  15  07:40:17  -6.33  -4.37  -636.995320    2      1      
iter:  16  07:42:25  -6.46  -4.46  -636.995327    2      1      
iter:  17  07:44:31  -6.80  -4.51  -636.995237    2      1      
iter:  18  07:46:40  -6.80  -4.66  -636.995387    2      1      
iter:  19  07:48:46  -7.03  -4.71  -636.995351    2      1      
iter:  20  07:50:53  -7.26  -4.81  -636.995384    2      1      
iter:  21  07:53:02  -7.49  -4.83  -636.995309    2      1      

Converged after 21 iterations.

Dipole moment: (-59.240326, -42.804723, -0.359384) |e|*Ang

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

Kinetic:       +207.906654
Potential:     -419.940880
External:        +0.000000
XC:            -437.360054
Entropy (-ST):   -1.252559
Local:          +13.025251
--------------------------
Free energy:   -637.621589
Extrapolated:  -636.995309

Fermi level: -5.20388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.07464    0.04788
  0   319     -5.02259    0.03118
  0   320     -5.00759    0.02737
  0   321     -4.99416    0.02430

  1   318     -5.32106    0.33932
  1   319     -5.30045    0.32190
  1   320     -5.27945    0.30241
  1   321     -5.22094    0.24113



Forces in eV/Ang:
  0 O    -0.00000    0.00759    0.77623
  1 Mo    0.00000   -0.01615   -3.06234
  2 Mo    0.00000   -0.00292    2.34817
  3 O     2.47250    0.00119   -0.42399
  4 O    -2.47250    0.00119   -0.42399
  5 O     0.00000   -0.01641    2.32879
  6 O     0.00000    0.00167   -3.01802
  7 Mo    0.00000   -0.18034   -0.17248
  8 Mo   -0.00000    0.05531   -0.14329
  9 O     2.62231    0.01758   -0.24807
 10 O    -2.62231    0.01758   -0.24807
 11 O     0.00000   -0.03418    2.20009
 12 O     0.00000    0.00262    0.00182
 13 Mo   -0.00000    0.01335    0.00229
 14 Mo    0.00000    0.00204   -0.00895
 15 O    -0.00382    0.00191    0.00002
 16 O     0.00382    0.00191    0.00002
 17 O    -0.00000    0.08234   -0.13083
 18 O     0.00000   -0.00360   -0.00359
 19 Mo   -0.00000    0.02862    0.08817
 20 Mo    0.00000   -0.28973   -0.32144
 21 O    -0.06199    0.00341    0.00139
 22 O     0.06199    0.00341    0.00139
 23 O     0.00000   -0.03756   -0.06078
 24 O     0.00000   -0.00283    0.77545
 25 Mo    0.00000   -0.01461   -3.09946
 26 Mo    0.00000   -0.00235    2.35750
 27 O     2.47659   -0.00088   -0.42494
 28 O    -2.47659   -0.00088   -0.42494
 29 O    -0.00000    0.01055    2.31348
 30 O     0.00000   -0.01781   -2.99683
 31 Mo   -0.00000    0.25808   -0.09257
 32 Mo    0.00000   -0.00778    0.06602
 33 O     2.60885   -0.03374   -0.26709
 34 O    -2.60885   -0.03374   -0.26709
 35 O    -0.00000    0.03249    2.21816
 36 O    -0.00000    0.00585    0.00019
 37 Mo    0.00000   -0.02162   -0.01739
 38 Mo    0.00000   -0.00142   -0.00820
 39 O     0.00305    0.00281    0.00320
 40 O    -0.00305    0.00281    0.00320
 41 O     0.00000   -0.04674    0.17388
 42 O    -0.00000    0.00692   -0.01442
 43 Mo   -0.00000    0.03415   -0.02182
 44 Mo    0.00000   -0.87226    3.27514
 45 O     0.08152    0.05708   -0.07001
 46 O    -0.08152    0.05708   -0.07001
 47 O    -0.00000    0.04884   -0.04190
 48 O     0.00000   -0.00283    0.76549
 49 Mo   -0.00000    0.02092   -3.08434
 50 Mo   -0.00000    0.00436    2.34015
 51 O     2.47112    0.00035   -0.42656
 52 O    -2.47112    0.00035   -0.42656
 53 O    -0.00000    0.01569    2.32915
 54 O    -0.00000    0.00660   -2.99337
 55 Mo    0.00000   -0.02839    0.12830
 56 Mo    0.00000   -0.02334   -0.01071
 57 O     2.59960    0.02613   -0.28005
 58 O    -2.59960    0.02613   -0.28005
 59 O     0.00000   -0.07591    2.42904
 60 O     0.00000   -0.00915    0.00483
 61 Mo   -0.00000    0.06377   -0.04749
 62 Mo    0.00000    0.00145   -0.01593
 63 O     0.00144    0.00210    0.00902
 64 O    -0.00144    0.00210    0.00902
 65 O     0.00000   -0.03757    0.00886
 66 O     0.00000   -0.00234    0.01480
 67 Mo    0.00000   -0.07027   -0.00073
 68 Mo   -0.00000    0.14290    0.03599
 69 O    -0.13867   -0.16785    0.20156
 70 O     0.13867   -0.16785    0.20156
 71 O    -0.00000    0.02592   -0.02667
 72 N     0.00000   -0.09291    0.20248
 73 N     0.00000   -1.10959    0.59328
 74 O    -0.00000    2.30377   -4.03572

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.343938   24.672489    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.853561   25.662333    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.848394   24.756498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:17:29  -2.71   +inf  -636.963154    4      1      
iter:   2  08:19:35  -2.86  -2.73  -638.084636    3      1      
iter:   3  08:21:42  -3.29  -2.04  -636.920054    4      1      
iter:   4  08:23:51  -3.59  -2.84  -636.887369    3      1      
iter:   5  08:25:56  -4.07  -3.47  -636.883057    3      1      
iter:   6  08:28:03  -4.13  -3.55  -636.883531    3      1      
iter:   7  08:30:12  -4.66  -3.91  -636.883125    2      1      
iter:   8  08:32:17  -4.84  -3.83  -636.884146    3      1      
iter:   9  08:34:25  -5.08  -3.82  -636.882879    2      1      
iter:  10  08:36:33  -5.25  -4.00  -636.883189    2      1      
iter:  11  08:38:38  -5.39  -4.24  -636.883212    2      1      
iter:  12  08:40:47  -5.69  -4.19  -636.883174    3      1      
iter:  13  08:42:53  -6.08  -4.35  -636.883031    2      1      
iter:  14  08:45:00  -6.48  -4.59  -636.883240    2      1      
iter:  15  08:47:09  -6.70  -4.51  -636.882893    2      1      
iter:  16  08:49:14  -7.02  -4.47  -636.883056    2      1      
iter:  17  08:51:21  -7.18  -4.90  -636.883075    2      1      
iter:  18  08:53:30  -6.96  -4.94  -636.883088    2      1      
iter:  19  08:55:35  -7.25  -4.83  -636.883074    2      1      
iter:  20  08:57:42  -7.66  -5.01  -636.883054    2      1      

Converged after 20 iterations.

Dipole moment: (-59.240456, -42.802322, -0.368575) |e|*Ang

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

Kinetic:       +207.354242
Potential:     -419.413210
External:        +0.000000
XC:            -437.234184
Entropy (-ST):   -1.253120
Local:          +13.036658
--------------------------
Free energy:   -637.509614
Extrapolated:  -636.883054

Fermi level: -5.21264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.08349    0.04791
  0   319     -5.03188    0.03132
  0   320     -5.01598    0.02728
  0   321     -5.00327    0.02438

  1   318     -5.32976    0.33927
  1   319     -5.30928    0.32196
  1   320     -5.28769    0.30191
  1   321     -5.22969    0.24113



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77657
  1 Mo    0.00000   -0.01617   -3.06258
  2 Mo    0.00000   -0.00293    2.34830
  3 O     2.47250    0.00117   -0.42390
  4 O    -2.47250    0.00117   -0.42390
  5 O     0.00000   -0.01638    2.32924
  6 O     0.00000    0.00172   -3.01820
  7 Mo    0.00000   -0.18037   -0.17243
  8 Mo   -0.00000    0.05576   -0.14379
  9 O     2.62240    0.01752   -0.24815
 10 O    -2.62240    0.01752   -0.24815
 11 O     0.00000   -0.03432    2.20025
 12 O     0.00000    0.00346    0.00279
 13 Mo   -0.00000    0.01302    0.00116
 14 Mo    0.00000    0.00258   -0.00921
 15 O    -0.00384    0.00221    0.00008
 16 O     0.00384    0.00221    0.00008
 17 O    -0.00000    0.08283   -0.12869
 18 O     0.00000   -0.00400   -0.00377
 19 Mo   -0.00000    0.02933    0.09440
 20 Mo    0.00000   -0.30374   -0.33282
 21 O    -0.06629    0.00490    0.00066
 22 O     0.06629    0.00490    0.00066
 23 O     0.00000   -0.03938   -0.06522
 24 O     0.00000   -0.00284    0.77586
 25 Mo    0.00000   -0.01477   -3.09981
 26 Mo    0.00000   -0.00232    2.35772
 27 O     2.47658   -0.00088   -0.42484
 28 O    -2.47658   -0.00088   -0.42484
 29 O    -0.00000    0.01053    2.31401
 30 O     0.00000   -0.01781   -2.99714
 31 Mo   -0.00000    0.25807   -0.09256
 32 Mo    0.00000   -0.00785    0.06586
 33 O     2.60906   -0.03376   -0.26717
 34 O    -2.60906   -0.03376   -0.26717
 35 O    -0.00000    0.03247    2.21790
 36 O    -0.00000    0.00555    0.00119
 37 Mo    0.00000   -0.02327   -0.02068
 38 Mo    0.00000   -0.00143   -0.00812
 39 O     0.00353    0.00249    0.00351
 40 O    -0.00353    0.00249    0.00351
 41 O     0.00000   -0.04890    0.19394
 42 O    -0.00000    0.00695   -0.01582
 43 Mo   -0.00000    0.03731   -0.01967
 44 Mo    0.00000   -0.99991    3.49982
 45 O     0.08002    0.05858   -0.07134
 46 O    -0.08002    0.05858   -0.07134
 47 O    -0.00000    0.05370   -0.04458
 48 O     0.00000   -0.00289    0.76573
 49 Mo   -0.00000    0.02116   -3.08466
 50 Mo   -0.00000    0.00438    2.34032
 51 O     2.47112    0.00033   -0.42649
 52 O    -2.47112    0.00033   -0.42649
 53 O    -0.00000    0.01568    2.32956
 54 O    -0.00000    0.00659   -2.99354
 55 Mo    0.00000   -0.02837    0.12845
 56 Mo    0.00000   -0.02367   -0.01102
 57 O     2.59981    0.02617   -0.28019
 58 O    -2.59981    0.02617   -0.28019
 59 O     0.00000   -0.07587    2.42891
 60 O     0.00000   -0.01030    0.00544
 61 Mo   -0.00000    0.07145   -0.05056
 62 Mo    0.00000    0.00125   -0.01619
 63 O     0.00164    0.00177    0.00954
 64 O    -0.00164    0.00177    0.00954
 65 O     0.00000   -0.04066    0.00725
 66 O     0.00000   -0.00247    0.01547
 67 Mo    0.00000   -0.07687    0.00047
 68 Mo   -0.00000    0.15975    0.04098
 69 O    -0.14979   -0.18116    0.21881
 70 O     0.14979   -0.18116    0.21881
 71 O    -0.00000    0.02778   -0.02759
 72 N     0.00000   -0.17377    0.11538
 73 N     0.00000   -1.11738    0.70443
 74 O    -0.00000    2.53571   -4.29713

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.338249   24.669031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.862260   25.652513    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.834501   24.765575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:25  -2.87   +inf  -636.887607    4      1      
iter:   2  09:21:34  -2.75  -2.66  -638.549067    3      1      
iter:   3  09:23:39  -3.19  -1.96  -636.827163    4      1      
iter:   4  09:25:47  -3.53  -2.83  -636.792391    3      1      
iter:   5  09:27:55  -4.08  -3.51  -636.789318    3      1      
iter:   6  09:30:01  -4.18  -3.61  -636.789505    3      1      
iter:   7  09:32:10  -4.60  -3.93  -636.789232    3      1      
iter:   8  09:34:16  -4.80  -3.85  -636.790322    2      1      
iter:   9  09:36:23  -5.14  -3.86  -636.788991    2      1      
iter:  10  09:38:33  -5.31  -3.96  -636.789602    3      1      
iter:  11  09:40:37  -5.52  -4.07  -636.789466    3      1      
iter:  12  09:42:45  -5.84  -4.17  -636.789324    3      1      
iter:  13  09:44:54  -5.88  -4.49  -636.789309    2      1      
iter:  14  09:46:57  -6.32  -4.65  -636.789109    2      1      
iter:  15  09:49:06  -6.73  -4.38  -636.789414    2      1      
iter:  16  09:51:14  -6.97  -4.67  -636.789299    2      1      
iter:  17  09:53:19  -7.21  -4.81  -636.789281    2      1      
iter:  18  09:55:28  -7.01  -4.63  -636.789367    2      1      
iter:  19  09:57:35  -7.43  -4.86  -636.789351    2      1      

Converged after 19 iterations.

Dipole moment: (-59.240548, -42.798772, -0.378058) |e|*Ang

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

Kinetic:       +206.861739
Potential:     -418.945373
External:        +0.000000
XC:            -437.118977
Entropy (-ST):   -1.253734
Local:          +13.040126
--------------------------
Free energy:   -637.416218
Extrapolated:  -636.789351

Fermi level: -5.22185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.09248    0.04783
  0   319     -5.04140    0.03140
  0   320     -5.02495    0.02722
  0   321     -5.01291    0.02447

  1   318     -5.33897    0.33927
  1   319     -5.31833    0.32182
  1   320     -5.29655    0.30157
  1   321     -5.23861    0.24080



Forces in eV/Ang:
  0 O    -0.00000    0.00758    0.77713
  1 Mo    0.00000   -0.01604   -3.06288
  2 Mo    0.00000   -0.00294    2.34821
  3 O     2.47193    0.00115   -0.42399
  4 O    -2.47193    0.00115   -0.42399
  5 O     0.00000   -0.01636    2.32883
  6 O     0.00000    0.00176   -3.01874
  7 Mo    0.00000   -0.18037   -0.17288
  8 Mo   -0.00000    0.05601   -0.14440
  9 O     2.62251    0.01751   -0.24830
 10 O    -2.62251    0.01751   -0.24830
 11 O     0.00000   -0.03442    2.20033
 12 O     0.00000    0.00414    0.00322
 13 Mo   -0.00000    0.01358    0.00162
 14 Mo    0.00000    0.00298   -0.00901
 15 O    -0.00389    0.00223    0.00010
 16 O     0.00389    0.00223    0.00010
 17 O    -0.00000    0.08815   -0.13472
 18 O     0.00000   -0.00401   -0.00393
 19 Mo   -0.00000    0.03039    0.09967
 20 Mo    0.00000   -0.32595   -0.35480
 21 O    -0.07164    0.00437   -0.00343
 22 O     0.07164    0.00437   -0.00343
 23 O     0.00000   -0.04224   -0.07150
 24 O     0.00000   -0.00283    0.77654
 25 Mo    0.00000   -0.01501   -3.10009
 26 Mo    0.00000   -0.00230    2.35770
 27 O     2.47603   -0.00090   -0.42491
 28 O    -2.47603   -0.00090   -0.42491
 29 O    -0.00000    0.01055    2.31368
 30 O     0.00000   -0.01781   -2.99777
 31 Mo   -0.00000    0.25806   -0.09303
 32 Mo    0.00000   -0.00781    0.06576
 33 O     2.60917   -0.03380   -0.26735
 34 O    -2.60917   -0.03380   -0.26735
 35 O    -0.00000    0.03247    2.21771
 36 O    -0.00000    0.00544    0.00145
 37 Mo    0.00000   -0.02537   -0.02391
 38 Mo    0.00000   -0.00158   -0.00805
 39 O     0.00377    0.00241    0.00412
 40 O    -0.00377    0.00241    0.00412
 41 O     0.00000   -0.04934    0.20898
 42 O    -0.00000    0.00688   -0.01695
 43 Mo   -0.00000    0.03995   -0.02151
 44 Mo    0.00000   -1.07978    3.65338
 45 O     0.07831    0.06379   -0.06941
 46 O    -0.07831    0.06379   -0.06941
 47 O    -0.00000    0.05685   -0.04929
 48 O     0.00000   -0.00292    0.76631
 49 Mo   -0.00000    0.02132   -3.08500
 50 Mo   -0.00000    0.00443    2.34027
 51 O     2.47057    0.00034   -0.42658
 52 O    -2.47057    0.00034   -0.42658
 53 O    -0.00000    0.01565    2.32910
 54 O    -0.00000    0.00657   -2.99412
 55 Mo    0.00000   -0.02834    0.12807
 56 Mo    0.00000   -0.02397   -0.01138
 57 O     2.60000    0.02620   -0.28039
 58 O    -2.60000    0.02620   -0.28039
 59 O     0.00000   -0.07587    2.42906
 60 O     0.00000   -0.01085    0.00577
 61 Mo   -0.00000    0.07673   -0.05243
 62 Mo    0.00000    0.00121   -0.01656
 63 O     0.00192    0.00164    0.01023
 64 O    -0.00192    0.00164    0.01023
 65 O     0.00000   -0.04392    0.00691
 66 O     0.00000   -0.00235    0.01577
 67 Mo    0.00000   -0.08184   -0.00007
 68 Mo   -0.00000    0.16712    0.03979
 69 O    -0.15659   -0.19140    0.22829
 70 O     0.15659   -0.19140    0.22829
 71 O    -0.00000    0.02979   -0.03108
 72 N     0.00000   -0.18874    0.20492
 73 N     0.00000   -1.17697    0.70020
 74 O    -0.00000    2.71802   -4.49850

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.332519   24.664671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.871520   25.640933    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.813255   24.769611    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:21:37  -2.77   +inf  -636.705055    3      1      
iter:   2  10:23:43  -3.36  -3.09  -636.815339    3      1      
iter:   3  10:25:50  -3.74  -2.53  -636.707942    3      1      
iter:   4  10:27:59  -4.07  -3.07  -636.692351    3      1      
iter:   5  10:30:04  -4.32  -3.64  -636.691280    3      1      
iter:   6  10:32:11  -4.44  -3.67  -636.692108    3      1      
iter:   7  10:34:20  -4.90  -4.05  -636.691581    2      1      
iter:   8  10:36:25  -4.98  -3.96  -636.692137    3      1      
iter:   9  10:38:33  -5.34  -4.04  -636.691698    3      1      
iter:  10  10:40:41  -5.58  -4.19  -636.691813    2      1      
iter:  11  10:42:45  -5.77  -4.18  -636.691949    3      1      
iter:  12  10:44:54  -6.11  -4.39  -636.691700    2      1      
iter:  13  10:47:02  -6.55  -4.57  -636.691787    1      1      
iter:  14  10:49:08  -6.74  -4.72  -636.691739    2      1      
iter:  15  10:51:17  -6.77  -4.78  -636.692096    2      1      
iter:  16  10:53:23  -7.11  -4.31  -636.691721    2      1      
iter:  17  10:55:29  -7.22  -4.69  -636.691789    2      1      
iter:  18  10:57:39  -7.50  -4.92  -636.691840    2      1      

Converged after 18 iterations.

Dipole moment: (-59.240634, -42.792761, -0.383849) |e|*Ang

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

Kinetic:       +206.800595
Potential:     -418.819481
External:        +0.000000
XC:            -437.090013
Entropy (-ST):   -1.254310
Local:          +13.044214
--------------------------
Free energy:   -637.318995
Extrapolated:  -636.691840

Fermi level: -5.22759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.09813    0.04780
  0   319     -5.04753    0.03151
  0   320     -5.03056    0.02719
  0   321     -5.01865    0.02447

  1   318     -5.34475    0.33931
  1   319     -5.32409    0.32183
  1   320     -5.30179    0.30109
  1   321     -5.24415    0.24058



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77731
  1 Mo    0.00000   -0.01594   -3.06359
  2 Mo    0.00000   -0.00294    2.34744
  3 O     2.47157    0.00114   -0.42422
  4 O    -2.47157    0.00114   -0.42422
  5 O     0.00000   -0.01632    2.32880
  6 O     0.00000    0.00179   -3.01928
  7 Mo    0.00000   -0.18042   -0.17301
  8 Mo   -0.00000    0.05633   -0.14512
  9 O     2.62264    0.01744   -0.24837
 10 O    -2.62264    0.01744   -0.24837
 11 O     0.00000   -0.03456    2.20063
 12 O     0.00000    0.00464    0.00400
 13 Mo   -0.00000    0.01479    0.00222
 14 Mo    0.00000    0.00327   -0.00866
 15 O    -0.00373    0.00239    0.00032
 16 O     0.00373    0.00239    0.00032
 17 O    -0.00000    0.09279   -0.14530
 18 O     0.00000   -0.00444   -0.00375
 19 Mo   -0.00000    0.03177    0.10630
 20 Mo    0.00000   -0.35067   -0.38005
 21 O    -0.07603    0.00362   -0.00584
 22 O     0.07603    0.00362   -0.00584
 23 O     0.00000   -0.04428   -0.07531
 24 O     0.00000   -0.00284    0.77685
 25 Mo    0.00000   -0.01525   -3.10087
 26 Mo    0.00000   -0.00228    2.35701
 27 O     2.47565   -0.00090   -0.42513
 28 O    -2.47565   -0.00090   -0.42513
 29 O    -0.00000    0.01057    2.31369
 30 O     0.00000   -0.01782   -2.99844
 31 Mo   -0.00000    0.25807   -0.09320
 32 Mo    0.00000   -0.00774    0.06570
 33 O     2.60938   -0.03385   -0.26747
 34 O    -2.60938   -0.03385   -0.26747
 35 O    -0.00000    0.03246    2.21784
 36 O    -0.00000    0.00540    0.00192
 37 Mo    0.00000   -0.02694   -0.02615
 38 Mo    0.00000   -0.00163   -0.00749
 39 O     0.00414    0.00226    0.00458
 40 O    -0.00414    0.00226    0.00458
 41 O     0.00000   -0.05046    0.22093
 42 O    -0.00000    0.00743   -0.01806
 43 Mo   -0.00000    0.04195   -0.02104
 44 Mo    0.00000   -1.17571    3.70578
 45 O     0.08068    0.06468   -0.07035
 46 O    -0.08068    0.06468   -0.07035
 47 O    -0.00000    0.06011   -0.04999
 48 O     0.00000   -0.00299    0.76649
 49 Mo   -0.00000    0.02150   -3.08580
 50 Mo   -0.00000    0.00445    2.33956
 51 O     2.47021    0.00033   -0.42682
 52 O    -2.47021    0.00033   -0.42682
 53 O    -0.00000    0.01560    2.32910
 54 O    -0.00000    0.00655   -2.99464
 55 Mo    0.00000   -0.02828    0.12798
 56 Mo    0.00000   -0.02430   -0.01180
 57 O     2.60026    0.02627   -0.28055
 58 O    -2.60026    0.02627   -0.28055
 59 O     0.00000   -0.07586    2.42930
 60 O     0.00000   -0.01156    0.00594
 61 Mo   -0.00000    0.08215   -0.05408
 62 Mo    0.00000    0.00114   -0.01666
 63 O     0.00219    0.00138    0.01103
 64 O    -0.00219    0.00138    0.01103
 65 O     0.00000   -0.04819    0.00616
 66 O     0.00000   -0.00290    0.01697
 67 Mo    0.00000   -0.08494   -0.00241
 68 Mo   -0.00000    0.18218    0.04027
 69 O    -0.16282   -0.20109    0.24209
 70 O     0.16282   -0.20109    0.24209
 71 O    -0.00000    0.03110   -0.03157
 72 N     0.00000   -0.20343    0.27160
 73 N     0.00000   -1.18814    0.62992
 74 O    -0.00000    2.89737   -4.59007

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.325455   24.660982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.884820   25.627050    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.794604   24.772570    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:23:58  -2.71   +inf  -636.610052    3      1      
iter:   2  11:26:04  -3.26  -3.03  -636.703477    4      1      
iter:   3  11:28:11  -3.61  -2.57  -636.630983    3      1      
iter:   4  11:30:19  -3.99  -2.89  -636.595635    3      1      
iter:   5  11:32:24  -4.21  -3.63  -636.594618    3      1      
iter:   6  11:34:31  -4.35  -3.68  -636.595465    3      1      
iter:   7  11:36:45  -4.74  -4.03  -636.594961    2      1      
iter:   8  11:38:52  -4.85  -3.99  -636.596242    3      1      
iter:   9  11:40:59  -5.25  -3.74  -636.595204    3      1      
iter:  10  11:43:04  -5.50  -4.02  -636.595039    3      1      
iter:  11  11:45:11  -5.90  -4.26  -636.595497    2      1      
iter:  12  11:47:20  -5.91  -4.18  -636.595157    2      1      
iter:  13  11:49:24  -6.33  -4.58  -636.595178    2      1      
iter:  14  11:51:32  -6.58  -4.61  -636.595096    2      1      
iter:  15  11:53:40  -6.81  -4.76  -636.595166    2      1      
iter:  16  11:55:47  -7.22  -4.82  -636.595043    2      1      
iter:  17  11:57:56  -7.41  -4.62  -636.595198    2      1      

Converged after 17 iterations.

Dipole moment: (-59.240700, -42.786118, -0.389462) |e|*Ang

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

Kinetic:       +206.818574
Potential:     -418.753631
External:        +0.000000
XC:            -437.076745
Entropy (-ST):   -1.255062
Local:          +13.044135
--------------------------
Free energy:   -637.222729
Extrapolated:  -636.595198

Fermi level: -5.23295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.10343    0.04777
  0   319     -5.05328    0.03161
  0   320     -5.03593    0.02719
  0   321     -5.02411    0.02449

  1   318     -5.35006    0.33926
  1   319     -5.32934    0.32173
  1   320     -5.30652    0.30047
  1   321     -5.24933    0.24038



Forces in eV/Ang:
  0 O    -0.00000    0.00761    0.77764
  1 Mo    0.00000   -0.01579   -3.06344
  2 Mo    0.00000   -0.00294    2.34776
  3 O     2.47148    0.00113   -0.42412
  4 O    -2.47148    0.00113   -0.42412
  5 O     0.00000   -0.01626    2.32870
  6 O     0.00000    0.00183   -3.01939
  7 Mo    0.00000   -0.18045   -0.17315
  8 Mo   -0.00000    0.05666   -0.14555
  9 O     2.62262    0.01739   -0.24872
 10 O    -2.62262    0.01739   -0.24872
 11 O     0.00000   -0.03467    2.20028
 12 O     0.00000    0.00520    0.00395
 13 Mo   -0.00000    0.01543    0.00192
 14 Mo    0.00000    0.00358   -0.00925
 15 O    -0.00361    0.00257   -0.00003
 16 O     0.00361    0.00257   -0.00003
 17 O    -0.00000    0.09838   -0.15087
 18 O     0.00000   -0.00490   -0.00440
 19 Mo   -0.00000    0.03342    0.11181
 20 Mo    0.00000   -0.37976   -0.41364
 21 O    -0.08191    0.00297   -0.01071
 22 O     0.08191    0.00297   -0.01071
 23 O     0.00000   -0.04682   -0.07982
 24 O     0.00000   -0.00283    0.77733
 25 Mo    0.00000   -0.01552   -3.10076
 26 Mo    0.00000   -0.00226    2.35741
 27 O     2.47555   -0.00090   -0.42501
 28 O    -2.47555   -0.00090   -0.42501
 29 O    -0.00000    0.01059    2.31362
 30 O     0.00000   -0.01784   -2.99864
 31 Mo   -0.00000    0.25806   -0.09336
 32 Mo    0.00000   -0.00764    0.06599
 33 O     2.60941   -0.03394   -0.26785
 34 O    -2.60941   -0.03394   -0.26785
 35 O    -0.00000    0.03246    2.21717
 36 O    -0.00000    0.00518    0.00168
 37 Mo    0.00000   -0.02792   -0.03055
 38 Mo    0.00000   -0.00168   -0.00794
 39 O     0.00436    0.00209    0.00455
 40 O    -0.00436    0.00209    0.00455
 41 O     0.00000   -0.05118    0.23105
 42 O    -0.00000    0.00765   -0.01946
 43 Mo   -0.00000    0.04374   -0.02272
 44 Mo    0.00000   -1.25887    3.72982
 45 O     0.08212    0.06503   -0.07160
 46 O    -0.08212    0.06503   -0.07160
 47 O    -0.00000    0.06269   -0.05072
 48 O     0.00000   -0.00305    0.76684
 49 Mo   -0.00000    0.02167   -3.08576
 50 Mo   -0.00000    0.00448    2.33995
 51 O     2.47012    0.00031   -0.42674
 52 O    -2.47012    0.00031   -0.42674
 53 O    -0.00000    0.01553    2.32897
 54 O    -0.00000    0.00655   -2.99476
 55 Mo    0.00000   -0.02822    0.12792
 56 Mo    0.00000   -0.02465   -0.01192
 57 O     2.60036    0.02634   -0.28097
 58 O    -2.60036    0.02634   -0.28097
 59 O     0.00000   -0.07589    2.42892
 60 O     0.00000   -0.01196    0.00538
 61 Mo   -0.00000    0.08734   -0.05618
 62 Mo    0.00000    0.00109   -0.01763
 63 O     0.00240    0.00111    0.01115
 64 O    -0.00240    0.00111    0.01115
 65 O     0.00000   -0.05249    0.00478
 66 O     0.00000   -0.00313    0.01775
 67 Mo    0.00000   -0.08745   -0.00534
 68 Mo   -0.00000    0.19453    0.03774
 69 O    -0.16864   -0.21121    0.25457
 70 O     0.16864   -0.21121    0.25457
 71 O    -0.00000    0.03253   -0.03265
 72 N     0.00000   -0.16866    0.33256
 73 N     0.00000   -1.39689    0.75115
 74 O    -0.00000    3.15448   -4.65708

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.319569   24.656218    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.895542   25.613917    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.774729   24.776674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:17  -2.74   +inf  -636.497702    3      1      
iter:   2  12:42:24  -3.37  -3.07  -636.533631    4      1      
iter:   3  12:44:34  -3.68  -2.78  -636.528661    3      1      
iter:   4  12:46:38  -4.07  -2.85  -636.487148    3      1      
iter:   5  12:48:42  -4.27  -3.46  -636.486511    3      1      
iter:   6  12:50:41  -4.39  -3.62  -636.487263    3      1      
iter:   7  12:52:39  -4.78  -4.00  -636.486544    2      1      
iter:   8  12:54:38  -4.90  -3.91  -636.486915    2      1      
iter:   9  12:56:37  -5.16  -4.08  -636.487342    3      1      
iter:  10  12:58:35  -5.63  -3.87  -636.486572    3      1      
iter:  11  13:00:34  -5.94  -4.19  -636.487065    2      1      
iter:  12  13:02:32  -5.82  -4.24  -636.486824    2      1      
iter:  13  13:04:31  -6.34  -4.59  -636.486808    2      1      
iter:  14  13:06:30  -6.61  -4.59  -636.486804    2      1      
iter:  15  13:08:48  -6.92  -4.88  -636.486700    2      1      
iter:  16  13:10:58  -7.17  -4.74  -636.487032    2      1      
iter:  17  13:13:02  -7.34  -4.44  -636.486819    2      1      
iter:  18  13:15:10  -7.42  -5.00  -636.486752    2      1      

Converged after 18 iterations.

Dipole moment: (-59.240802, -42.778075, -0.397429) |e|*Ang

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

Kinetic:       +206.784513
Potential:     -418.637490
External:        +0.000000
XC:            -437.051965
Entropy (-ST):   -1.256132
Local:          +13.046256
--------------------------
Free energy:   -637.114818
Extrapolated:  -636.486752

Fermi level: -5.24029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.11131    0.04797
  0   319     -5.06120    0.03177
  0   320     -5.04301    0.02713
  0   321     -5.03137    0.02448

  1   318     -5.35724    0.33913
  1   319     -5.33700    0.32202
  1   320     -5.31276    0.29939
  1   321     -5.25689    0.24062



Forces in eV/Ang:
  0 O    -0.00000    0.00758    0.77711
  1 Mo    0.00000   -0.01566   -3.06361
  2 Mo    0.00000   -0.00297    2.34806
  3 O     2.47229    0.00110   -0.42397
  4 O    -2.47229    0.00110   -0.42397
  5 O     0.00000   -0.01630    2.32976
  6 O     0.00000    0.00185   -3.01868
  7 Mo    0.00000   -0.18041   -0.17199
  8 Mo   -0.00000    0.05698   -0.14465
  9 O     2.62302    0.01733   -0.24794
 10 O    -2.62302    0.01733   -0.24794
 11 O     0.00000   -0.03490    2.20119
 12 O     0.00000    0.00589    0.00544
 13 Mo   -0.00000    0.01630    0.00280
 14 Mo    0.00000    0.00397   -0.00864
 15 O    -0.00385    0.00267    0.00054
 16 O     0.00385    0.00267    0.00054
 17 O    -0.00000    0.10313   -0.16175
 18 O     0.00000   -0.00520   -0.00420
 19 Mo   -0.00000    0.03502    0.12089
 20 Mo    0.00000   -0.40361   -0.43849
 21 O    -0.08834    0.00195   -0.01285
 22 O     0.08834    0.00195   -0.01285
 23 O     0.00000   -0.04970   -0.08486
 24 O     0.00000   -0.00281    0.77694
 25 Mo    0.00000   -0.01582   -3.10096
 26 Mo    0.00000   -0.00221    2.35783
 27 O     2.47639   -0.00093   -0.42484
 28 O    -2.47639   -0.00093   -0.42484
 29 O    -0.00000    0.01066    2.31472
 30 O     0.00000   -0.01794   -2.99803
 31 Mo   -0.00000    0.25799   -0.09211
 32 Mo    0.00000   -0.00755    0.06748
 33 O     2.60987   -0.03400   -0.26711
 34 O    -2.60987   -0.03400   -0.26711
 35 O    -0.00000    0.03240    2.21779
 36 O    -0.00000    0.00505    0.00276
 37 Mo    0.00000   -0.02947   -0.03249
 38 Mo    0.00000   -0.00181   -0.00608
 39 O     0.00423    0.00187    0.00519
 40 O    -0.00423    0.00187    0.00519
 41 O     0.00000   -0.05146    0.24357
 42 O    -0.00000    0.00797   -0.02118
 43 Mo   -0.00000    0.04566   -0.02183
 44 Mo    0.00000   -1.34876    3.75042
 45 O     0.08310    0.06728   -0.07171
 46 O    -0.08310    0.06728   -0.07171
 47 O    -0.00000    0.06638   -0.05163
 48 O     0.00000   -0.00311    0.76633
 49 Mo   -0.00000    0.02189   -3.08603
 50 Mo   -0.00000    0.00452    2.34026
 51 O     2.47095    0.00034   -0.42659
 52 O    -2.47095    0.00034   -0.42659
 53 O    -0.00000    0.01552    2.33000
 54 O    -0.00000    0.00662   -2.99407
 55 Mo    0.00000   -0.02816    0.12914
 56 Mo    0.00000   -0.02499   -0.01069
 57 O     2.60090    0.02642   -0.28030
 58 O    -2.60090    0.02642   -0.28030
 59 O     0.00000   -0.07582    2.42982
 60 O     0.00000   -0.01273    0.00603
 61 Mo   -0.00000    0.09256   -0.05686
 62 Mo    0.00000    0.00115   -0.01694
 63 O     0.00207    0.00101    0.01194
 64 O    -0.00207    0.00101    0.01194
 65 O     0.00000   -0.05698    0.00438
 66 O     0.00000   -0.00348    0.01878
 67 Mo    0.00000   -0.09003   -0.00633
 68 Mo   -0.00000    0.20886    0.03842
 69 O    -0.17479   -0.22119    0.26743
 70 O     0.17479   -0.22119    0.26743
 71 O    -0.00000    0.03348   -0.03414
 72 N     0.00000   -0.20604    0.34643
 73 N     0.00000   -1.45116    0.79513
 74 O    -0.00000    3.35556   -4.71114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.318976   24.656163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.895003   25.614451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.781662   24.772506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:58:43  -3.82   +inf  -636.539045    3      1      
iter:   2  14:00:48  -4.16  -3.32  -636.570654    2      1      
iter:   3  14:02:55  -4.36  -2.74  -636.533297    3      1      
iter:   4  14:05:03  -4.78  -3.57  -636.532030    3      1      
iter:   5  14:07:06  -4.92  -3.68  -636.531413    3      1      
iter:   6  14:09:11  -5.47  -3.78  -636.530416    2      1      
iter:   7  14:11:19  -5.91  -4.38  -636.530602    2      1      
iter:   8  14:13:22  -5.91  -4.27  -636.530153    2      1      
iter:   9  14:15:27  -6.19  -4.40  -636.530388    2      1      
iter:  10  14:17:35  -6.44  -4.63  -636.530326    2      1      
iter:  11  14:19:37  -6.54  -4.71  -636.530266    2      1      
iter:  12  14:23:23  -6.74  -4.71  -636.530324    2      1      
iter:  13  14:25:31  -7.24  -4.91  -636.530330    1      1      
iter:  14  14:27:37  -7.58  -5.02  -636.530314    2      1      

Converged after 14 iterations.

Dipole moment: (-59.240755, -42.780409, -0.392670) |e|*Ang

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

Kinetic:       +206.937537
Potential:     -418.791064
External:        +0.000000
XC:            -437.085366
Entropy (-ST):   -1.255794
Local:          +13.036476
--------------------------
Free energy:   -637.158211
Extrapolated:  -636.530314

Fermi level: -5.23586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.10662    0.04788
  0   319     -5.05647    0.03169
  0   320     -5.03881    0.02719
  0   321     -5.02683    0.02445

  1   318     -5.35286    0.33917
  1   319     -5.33236    0.32183
  1   320     -5.30868    0.29974
  1   321     -5.25232    0.24047



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77710
  1 Mo    0.00000   -0.01565   -3.06330
  2 Mo    0.00000   -0.00296    2.34792
  3 O     2.47186    0.00111   -0.42399
  4 O    -2.47186    0.00111   -0.42399
  5 O     0.00000   -0.01627    2.32922
  6 O     0.00000    0.00183   -3.01878
  7 Mo    0.00000   -0.18043   -0.17267
  8 Mo   -0.00000    0.05681   -0.14486
  9 O     2.62262    0.01733   -0.24829
 10 O    -2.62262    0.01733   -0.24829
 11 O     0.00000   -0.03483    2.20061
 12 O     0.00000    0.00554    0.00477
 13 Mo   -0.00000    0.01689    0.00285
 14 Mo    0.00000    0.00372   -0.00927
 15 O    -0.00381    0.00266    0.00009
 16 O     0.00381    0.00266    0.00009
 17 O    -0.00000    0.10496   -0.16464
 18 O     0.00000   -0.00523   -0.00467
 19 Mo   -0.00000    0.03447    0.11902
 20 Mo    0.00000   -0.40927   -0.43666
 21 O    -0.08669    0.00149   -0.01078
 22 O     0.08669    0.00149   -0.01078
 23 O     0.00000   -0.04868   -0.08113
 24 O     0.00000   -0.00282    0.77692
 25 Mo    0.00000   -0.01576   -3.10064
 26 Mo    0.00000   -0.00223    2.35763
 27 O     2.47595   -0.00092   -0.42488
 28 O    -2.47595   -0.00092   -0.42488
 29 O    -0.00000    0.01064    2.31415
 30 O     0.00000   -0.01790   -2.99810
 31 Mo   -0.00000    0.25801   -0.09282
 32 Mo    0.00000   -0.00753    0.06718
 33 O     2.60943   -0.03400   -0.26745
 34 O    -2.60943   -0.03400   -0.26745
 35 O    -0.00000    0.03244    2.21735
 36 O    -0.00000    0.00516    0.00201
 37 Mo    0.00000   -0.02858   -0.03274
 38 Mo    0.00000   -0.00189   -0.00736
 39 O     0.00406    0.00197    0.00474
 40 O    -0.00406    0.00197    0.00474
 41 O     0.00000   -0.05158    0.23553
 42 O    -0.00000    0.00777   -0.02045
 43 Mo   -0.00000    0.04527   -0.02230
 44 Mo    0.00000   -1.31688    3.66721
 45 O     0.08498    0.06507   -0.07137
 46 O    -0.08498    0.06507   -0.07137
 47 O    -0.00000    0.06440   -0.04965
 48 O     0.00000   -0.00309    0.76634
 49 Mo   -0.00000    0.02180   -3.08570
 50 Mo   -0.00000    0.00451    2.34014
 51 O     2.47051    0.00033   -0.42661
 52 O    -2.47051    0.00033   -0.42661
 53 O    -0.00000    0.01550    2.32956
 54 O    -0.00000    0.00658   -2.99417
 55 Mo    0.00000   -0.02815    0.12842
 56 Mo    0.00000   -0.02486   -0.01109
 57 O     2.60045    0.02642   -0.28061
 58 O    -2.60045    0.02642   -0.28061
 59 O     0.00000   -0.07586    2.42924
 60 O     0.00000   -0.01221    0.00569
 61 Mo   -0.00000    0.09013   -0.05707
 62 Mo    0.00000    0.00130   -0.01784
 63 O     0.00202    0.00103    0.01132
 64 O    -0.00202    0.00103    0.01132
 65 O     0.00000   -0.05648    0.00292
 66 O     0.00000   -0.00329    0.01830
 67 Mo    0.00000   -0.08807   -0.00770
 68 Mo   -0.00000    0.20641    0.03696
 69 O    -0.17213   -0.21664    0.26415
 70 O     0.17213   -0.21664    0.26415
 71 O    -0.00000    0.03309   -0.03140
 72 N     0.00000   -0.13025    0.40910
 73 N     0.00000   -1.43165    0.70427
 74 O    -0.00000    3.23654   -4.62465

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.319114   24.652294    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.899914   25.608252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.785982   24.772672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:03  -3.71   +inf  -636.530875    3      1      
iter:   2  15:28:10  -4.09  -3.40  -636.598513    3      1      
iter:   3  15:30:21  -4.41  -2.73  -636.529573    3      1      
iter:   4  15:32:26  -4.90  -3.89  -636.530135    3      1      
iter:   5  15:34:35  -5.30  -4.15  -636.530021    3      1      
iter:   6  15:36:44  -5.54  -4.51  -636.529978    2      1      
iter:   7  15:38:51  -5.79  -4.61  -636.530119    2      1      
iter:   8  15:41:01  -5.95  -4.68  -636.529933    2      1      
iter:   9  15:43:07  -6.44  -4.73  -636.530103    2      1      
iter:  10  15:45:15  -6.82  -4.76  -636.530017    2      1      
iter:  11  15:47:25  -6.94  -5.09  -636.530026    2      1      
iter:  12  15:49:29  -7.35  -4.96  -636.529994    2      1      
iter:  13  15:51:39  -7.69  -5.02  -636.530049    2      1      

Converged after 13 iterations.

Dipole moment: (-59.240780, -42.777669, -0.394401) |e|*Ang

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

Kinetic:       +206.999386
Potential:     -418.843306
External:        +0.000000
XC:            -437.099923
Entropy (-ST):   -1.255913
Local:          +13.041751
--------------------------
Free energy:   -637.158005
Extrapolated:  -636.530049

Fermi level: -5.23766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.10825    0.04781
  0   319     -5.05819    0.03166
  0   320     -5.04052    0.02716
  0   321     -5.02863    0.02445

  1   318     -5.35470    0.33920
  1   319     -5.33407    0.32175
  1   320     -5.31045    0.29971
  1   321     -5.25401    0.24035



Forces in eV/Ang:
  0 O    -0.00000    0.00761    0.77747
  1 Mo    0.00000   -0.01554   -3.06327
  2 Mo    0.00000   -0.00292    2.34796
  3 O     2.47175    0.00112   -0.42389
  4 O    -2.47175    0.00112   -0.42389
  5 O     0.00000   -0.01626    2.32879
  6 O     0.00000    0.00182   -3.01883
  7 Mo    0.00000   -0.18041   -0.17300
  8 Mo   -0.00000    0.05676   -0.14508
  9 O     2.62259    0.01731   -0.24854
 10 O    -2.62259    0.01731   -0.24854
 11 O     0.00000   -0.03480    2.20038
 12 O     0.00000    0.00549    0.00426
 13 Mo   -0.00000    0.01774    0.00322
 14 Mo    0.00000    0.00372   -0.00937
 15 O    -0.00369    0.00253   -0.00035
 16 O     0.00369    0.00253   -0.00035
 17 O    -0.00000    0.10779   -0.17393
 18 O     0.00000   -0.00547   -0.00463
 19 Mo   -0.00000    0.03397    0.12012
 20 Mo    0.00000   -0.41314   -0.45510
 21 O    -0.08684   -0.00037   -0.01378
 22 O     0.08684   -0.00037   -0.01378
 23 O     0.00000   -0.04999   -0.08238
 24 O     0.00000   -0.00281    0.77735
 25 Mo    0.00000   -0.01582   -3.10057
 26 Mo    0.00000   -0.00225    2.35762
 27 O     2.47581   -0.00090   -0.42478
 28 O    -2.47581   -0.00090   -0.42478
 29 O    -0.00000    0.01068    2.31370
 30 O     0.00000   -0.01790   -2.99818
 31 Mo   -0.00000    0.25804   -0.09311
 32 Mo    0.00000   -0.00745    0.06714
 33 O     2.60932   -0.03397   -0.26771
 34 O    -2.60932   -0.03397   -0.26771
 35 O    -0.00000    0.03242    2.21720
 36 O    -0.00000    0.00523    0.00140
 37 Mo    0.00000   -0.02929   -0.03302
 38 Mo    0.00000   -0.00203   -0.00753
 39 O     0.00407    0.00220    0.00435
 40 O    -0.00407    0.00220    0.00435
 41 O     0.00000   -0.05101    0.23502
 42 O    -0.00000    0.00805   -0.02111
 43 Mo   -0.00000    0.04578   -0.02365
 44 Mo    0.00000   -1.29257    3.65101
 45 O     0.08483    0.06900   -0.06790
 46 O    -0.08483    0.06900   -0.06790
 47 O    -0.00000    0.06447   -0.04925
 48 O     0.00000   -0.00312    0.76678
 49 Mo   -0.00000    0.02176   -3.08567
 50 Mo   -0.00000    0.00448    2.34019
 51 O     2.47037    0.00030   -0.42651
 52 O    -2.47037    0.00030   -0.42651
 53 O    -0.00000    0.01547    2.32911
 54 O    -0.00000    0.00658   -2.99424
 55 Mo    0.00000   -0.02816    0.12809
 56 Mo    0.00000   -0.02492   -0.01133
 57 O     2.60036    0.02643   -0.28088
 58 O    -2.60036    0.02643   -0.28088
 59 O     0.00000   -0.07589    2.42915
 60 O     0.00000   -0.01204    0.00505
 61 Mo   -0.00000    0.08922   -0.05726
 62 Mo    0.00000    0.00134   -0.01799
 63 O     0.00209    0.00099    0.01107
 64 O    -0.00209    0.00099    0.01107
 65 O     0.00000   -0.05695    0.00397
 66 O     0.00000   -0.00318    0.01852
 67 Mo    0.00000   -0.08732   -0.00644
 68 Mo   -0.00000    0.20122    0.03596
 69 O    -0.17009   -0.21591    0.26300
 70 O     0.17009   -0.21591    0.26300
 71 O    -0.00000    0.03282   -0.03258
 72 N     0.00000   -0.10475    0.45197
 73 N     0.00000   -1.50641    0.74530
 74 O    -0.00000    3.20363   -4.60978

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.329001   24.634754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.905697   25.591886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.795503   24.775853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:08:25  -2.80   +inf  -636.569576    3      1      
iter:   2  16:10:34  -2.89  -2.73  -637.874764    3      1      
iter:   3  16:12:40  -3.27  -2.05  -636.518449    3      1      
iter:   4  16:14:49  -4.02  -3.53  -636.517993    3      1      
iter:   5  16:16:57  -4.32  -3.71  -636.517802    3      1      
iter:   6  16:19:05  -4.49  -3.95  -636.517100    3      1      
iter:   7  16:21:15  -4.83  -3.80  -636.517823    3      1      
iter:   8  16:23:20  -5.17  -3.89  -636.517495    2      1      
iter:   9  16:25:28  -5.26  -4.08  -636.516614    3      1      
iter:  10  16:27:38  -5.77  -3.89  -636.517394    2      1      
iter:  11  16:29:43  -5.95  -4.23  -636.516927    2      1      
iter:  12  16:31:52  -5.97  -4.37  -636.517023    2      1      
iter:  13  16:34:01  -6.38  -4.49  -636.517022    2      1      
iter:  14  16:36:08  -6.70  -4.53  -636.517086    2      1      
iter:  15  16:38:18  -6.97  -4.83  -636.517195    2      1      
iter:  16  16:40:23  -7.15  -4.69  -636.516924    2      1      
iter:  17  16:42:31  -7.31  -4.58  -636.517106    2      1      
iter:  18  16:44:41  -7.40  -5.02  -636.517092    2      1      

Converged after 18 iterations.

Dipole moment: (-59.240886, -42.764035, -0.403348) |e|*Ang

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

Kinetic:       +207.524228
Potential:     -419.248959
External:        +0.000000
XC:            -437.207615
Entropy (-ST):   -1.256468
Local:          +13.043488
--------------------------
Free energy:   -637.145326
Extrapolated:  -636.517092

Fermi level: -5.24622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.11702    0.04789
  0   319     -5.06661    0.03163
  0   320     -5.04823    0.02696
  0   321     -5.03703    0.02442

  1   318     -5.36325    0.33920
  1   319     -5.34276    0.32187
  1   320     -5.31866    0.29937
  1   321     -5.26267    0.24046



Forces in eV/Ang:
  0 O    -0.00000    0.00760    0.77746
  1 Mo    0.00000   -0.01531   -3.06345
  2 Mo    0.00000   -0.00288    2.34786
  3 O     2.47188    0.00111   -0.42399
  4 O    -2.47188    0.00111   -0.42399
  5 O     0.00000   -0.01636    2.32834
  6 O     0.00000    0.00181   -3.01896
  7 Mo    0.00000   -0.18028   -0.17259
  8 Mo   -0.00000    0.05661   -0.14473
  9 O     2.62277    0.01733   -0.24862
 10 O    -2.62277    0.01733   -0.24862
 11 O     0.00000   -0.03485    2.19973
 12 O     0.00000    0.00533    0.00408
 13 Mo   -0.00000    0.02260    0.00638
 14 Mo    0.00000    0.00378   -0.00789
 15 O    -0.00373    0.00173   -0.00080
 16 O     0.00373    0.00173   -0.00080
 17 O    -0.00000    0.11036   -0.22131
 18 O     0.00000   -0.00513   -0.00394
 19 Mo   -0.00000    0.03365    0.12513
 20 Mo    0.00000   -0.39958   -0.50458
 21 O    -0.08376   -0.00668   -0.01866
 22 O     0.08376   -0.00668   -0.01866
 23 O     0.00000   -0.05340   -0.08514
 24 O     0.00000   -0.00280    0.77749
 25 Mo    0.00000   -0.01600   -3.10069
 26 Mo    0.00000   -0.00231    2.35742
 27 O     2.47597   -0.00090   -0.42486
 28 O    -2.47597   -0.00090   -0.42486
 29 O    -0.00000    0.01086    2.31328
 30 O     0.00000   -0.01795   -2.99828
 31 Mo   -0.00000    0.25798   -0.09263
 32 Mo    0.00000   -0.00723    0.06774
 33 O     2.60933   -0.03395   -0.26770
 34 O    -2.60933   -0.03395   -0.26770
 35 O    -0.00000    0.03241    2.21701
 36 O    -0.00000    0.00650    0.00034
 37 Mo    0.00000   -0.03594   -0.02589
 38 Mo    0.00000   -0.00244   -0.00557
 39 O     0.00372    0.00292    0.00379
 40 O    -0.00372    0.00292    0.00379
 41 O     0.00000   -0.04894    0.23163
 42 O    -0.00000    0.00872   -0.02341
 43 Mo   -0.00000    0.04720   -0.02528
 44 Mo    0.00000   -1.24731    3.65621
 45 O     0.09113    0.08393   -0.06280
 46 O    -0.09113    0.08393   -0.06280
 47 O    -0.00000    0.06548   -0.05064
 48 O     0.00000   -0.00311    0.76696
 49 Mo   -0.00000    0.02166   -3.08583
 50 Mo   -0.00000    0.00447    2.34000
 51 O     2.47050    0.00032   -0.42660
 52 O    -2.47050    0.00032   -0.42660
 53 O    -0.00000    0.01546    2.32866
 54 O    -0.00000    0.00663   -2.99441
 55 Mo    0.00000   -0.02815    0.12847
 56 Mo    0.00000   -0.02509   -0.01034
 57 O     2.60046    0.02641   -0.28095
 58 O    -2.60046    0.02641   -0.28095
 59 O     0.00000   -0.07593    2.42935
 60 O     0.00000   -0.01282    0.00331
 61 Mo   -0.00000    0.08706   -0.05784
 62 Mo    0.00000    0.00145   -0.01758
 63 O     0.00168    0.00139    0.01100
 64 O    -0.00168    0.00139    0.01100
 65 O     0.00000   -0.05613    0.00833
 66 O     0.00000   -0.00317    0.01733
 67 Mo    0.00000   -0.08794   -0.00013
 68 Mo   -0.00000    0.18467    0.03690
 69 O    -0.16529   -0.21502    0.26083
 70 O     0.16529   -0.21502    0.26083
 71 O    -0.00000    0.03220   -0.03535
 72 N     0.00000   -0.22040    0.39305
 73 N     0.00000   -1.43553    0.78313
 74 O    -0.00000    3.17693   -4.63664

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.342838   24.608174    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.914455   25.568707    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.806250   24.782757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:01:09  -2.51   +inf  -636.487872    3      1      
iter:   2  17:03:19  -3.14  -2.97  -636.884083    3      1      
iter:   3  17:05:24  -3.55  -2.31  -636.472322    3      1      
iter:   4  17:07:33  -4.10  -3.34  -636.474481    3      1      
iter:   5  17:09:42  -4.55  -3.52  -636.472426    3      1      
iter:   6  17:11:49  -4.34  -3.73  -636.471825    3      1      
iter:   7  17:13:59  -4.65  -3.94  -636.472081    2      1      
iter:   8  17:16:05  -5.00  -3.97  -636.471264    3      1      
iter:   9  17:18:13  -5.31  -4.05  -636.472904    2      1      
iter:  10  17:20:17  -5.53  -3.82  -636.471579    3      1      
iter:  11  17:22:26  -5.90  -4.13  -636.471495    2      1      
iter:  12  17:24:36  -6.25  -4.30  -636.471509    2      1      
iter:  13  17:26:42  -6.34  -4.35  -636.471644    2      1      
iter:  14  17:28:50  -6.31  -4.60  -636.471705    2      1      
iter:  15  17:30:59  -6.82  -4.58  -636.471782    2      1      
iter:  16  17:33:06  -6.85  -4.59  -636.471371    2      1      
iter:  17  17:35:16  -7.16  -4.42  -636.471671    2      1      
iter:  18  17:37:23  -7.59  -5.04  -636.471706    2      1      

Converged after 18 iterations.

Dipole moment: (-59.241055, -42.741566, -0.420514) |e|*Ang

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

Kinetic:       +207.972443
Potential:     -419.575515
External:        +0.000000
XC:            -437.285631
Entropy (-ST):   -1.257302
Local:          +13.045648
--------------------------
Free energy:   -637.100357
Extrapolated:  -636.471706

Fermi level: -5.26280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13331    0.04778
  0   319     -5.08296    0.03157
  0   320     -5.06389    0.02675
  0   321     -5.05364    0.02443

  1   318     -5.37989    0.33925
  1   319     -5.35915    0.32170
  1   320     -5.33501    0.29914
  1   321     -5.27902    0.24021



Forces in eV/Ang:
  0 O    -0.00000    0.00757    0.77851
  1 Mo    0.00000   -0.01492   -3.06390
  2 Mo    0.00000   -0.00281    2.34799
  3 O     2.47124    0.00114   -0.42397
  4 O    -2.47124    0.00114   -0.42397
  5 O     0.00000   -0.01644    2.32738
  6 O     0.00000    0.00178   -3.01928
  7 Mo    0.00000   -0.18025   -0.17341
  8 Mo   -0.00000    0.05646   -0.14437
  9 O     2.62247    0.01730   -0.24891
 10 O    -2.62247    0.01730   -0.24891
 11 O     0.00000   -0.03488    2.19916
 12 O     0.00000    0.00545    0.00391
 13 Mo   -0.00000    0.02882    0.00932
 14 Mo    0.00000    0.00396   -0.00716
 15 O    -0.00403    0.00072   -0.00217
 16 O     0.00403    0.00072   -0.00217
 17 O    -0.00000    0.11437   -0.29915
 18 O     0.00000   -0.00490   -0.00367
 19 Mo   -0.00000    0.03112    0.13393
 20 Mo    0.00000   -0.37524   -0.57860
 21 O    -0.07979   -0.01656   -0.02867
 22 O     0.07979   -0.01656   -0.02867
 23 O     0.00000   -0.05913   -0.09115
 24 O     0.00000   -0.00282    0.77876
 25 Mo    0.00000   -0.01630   -3.10110
 26 Mo    0.00000   -0.00241    2.35741
 27 O     2.47538   -0.00094   -0.42482
 28 O    -2.47538   -0.00094   -0.42482
 29 O    -0.00000    0.01107    2.31252
 30 O     0.00000   -0.01790   -2.99844
 31 Mo   -0.00000    0.25809   -0.09326
 32 Mo    0.00000   -0.00688    0.06831
 33 O     2.60875   -0.03386   -0.26778
 34 O    -2.60875   -0.03386   -0.26778
 35 O    -0.00000    0.03247    2.21665
 36 O    -0.00000    0.00795   -0.00044
 37 Mo    0.00000   -0.04615   -0.01783
 38 Mo    0.00000   -0.00350   -0.00446
 39 O     0.00312    0.00396    0.00233
 40 O    -0.00312    0.00396    0.00233
 41 O     0.00000   -0.04523    0.22964
 42 O    -0.00000    0.01022   -0.02660
 43 Mo   -0.00000    0.05119   -0.02775
 44 Mo    0.00000   -1.20092    3.68885
 45 O     0.10138    0.10744   -0.05627
 46 O    -0.10138    0.10744   -0.05627
 47 O    -0.00000    0.06808   -0.05492
 48 O     0.00000   -0.00308    0.76832
 49 Mo   -0.00000    0.02152   -3.08625
 50 Mo   -0.00000    0.00448    2.34008
 51 O     2.46990    0.00035   -0.42655
 52 O    -2.46990    0.00035   -0.42655
 53 O    -0.00000    0.01542    2.32783
 54 O    -0.00000    0.00665   -2.99464
 55 Mo    0.00000   -0.02816    0.12755
 56 Mo    0.00000   -0.02543   -0.00889
 57 O     2.60007    0.02639   -0.28118
 58 O    -2.60007    0.02639   -0.28118
 59 O     0.00000   -0.07605    2.42908
 60 O     0.00000   -0.01421    0.00106
 61 Mo   -0.00000    0.08540   -0.06094
 62 Mo    0.00000    0.00191   -0.01840
 63 O     0.00184    0.00179    0.01089
 64 O    -0.00184    0.00179    0.01089
 65 O     0.00000   -0.05550    0.01457
 66 O     0.00000   -0.00314    0.01654
 67 Mo    0.00000   -0.08934    0.00777
 68 Mo   -0.00000    0.16068    0.03779
 69 O    -0.15836   -0.21547    0.25816
 70 O     0.15836   -0.21547    0.25816
 71 O    -0.00000    0.03155   -0.04160
 72 N     0.00000   -0.28682    0.43817
 73 N     0.00000   -1.38565    0.94972
 74 O    -0.00000    3.13103   -4.69401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.347406   24.602271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.913418   25.567805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.804510   24.783730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:30  -3.74   +inf  -636.472503    2      1      
iter:   2  17:59:37  -3.28  -2.91  -637.071520    3      1      
iter:   3  18:01:48  -3.56  -2.24  -636.460477    3      1      
iter:   4  18:03:53  -4.26  -3.54  -636.458364    3      1      
iter:   5  18:06:01  -4.62  -4.04  -636.457703    3      1      
iter:   6  18:08:11  -4.97  -4.12  -636.457828    3      1      
iter:   7  18:10:16  -5.23  -4.30  -636.457718    2      1      
iter:   8  18:12:25  -5.46  -4.34  -636.457886    2      1      
iter:   9  18:14:34  -5.87  -4.67  -636.457937    2      1      
iter:  10  18:16:41  -6.04  -4.64  -636.457588    2      1      
iter:  11  18:18:51  -6.45  -4.19  -636.457887    2      1      
iter:  12  18:20:58  -6.63  -4.81  -636.457904    2      1      
iter:  13  18:23:05  -6.96  -4.97  -636.457884    2      1      
iter:  14  18:25:15  -7.30  -5.17  -636.457906    2      1      
iter:  15  18:27:21  -7.52  -5.14  -636.457904    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241112, -42.734737, -0.425382) |e|*Ang

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

Kinetic:       +207.844304
Potential:     -419.463964
External:        +0.000000
XC:            -437.255769
Entropy (-ST):   -1.257561
Local:          +13.046305
--------------------------
Free energy:   -637.086685
Extrapolated:  -636.457904

Fermi level: -5.26735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13813    0.04788
  0   319     -5.08756    0.03158
  0   320     -5.06816    0.02668
  0   321     -5.05793    0.02437

  1   318     -5.38447    0.33927
  1   319     -5.36397    0.32193
  1   320     -5.33932    0.29891
  1   321     -5.28377    0.24043



Forces in eV/Ang:
  0 O    -0.00000    0.00757    0.77830
  1 Mo    0.00000   -0.01489   -3.06394
  2 Mo    0.00000   -0.00280    2.34799
  3 O     2.47164    0.00114   -0.42393
  4 O    -2.47164    0.00114   -0.42393
  5 O     0.00000   -0.01651    2.32757
  6 O     0.00000    0.00177   -3.01916
  7 Mo    0.00000   -0.18019   -0.17290
  8 Mo   -0.00000    0.05648   -0.14411
  9 O     2.62287    0.01726   -0.24877
 10 O    -2.62287    0.01726   -0.24877
 11 O     0.00000   -0.03496    2.19955
 12 O     0.00000    0.00529    0.00482
 13 Mo   -0.00000    0.02987    0.01061
 14 Mo    0.00000    0.00395   -0.00536
 15 O    -0.00410    0.00045   -0.00194
 16 O     0.00410    0.00045   -0.00194
 17 O    -0.00000    0.11299   -0.31618
 18 O     0.00000   -0.00485   -0.00310
 19 Mo   -0.00000    0.03111    0.13646
 20 Mo    0.00000   -0.36467   -0.58529
 21 O    -0.07774   -0.01987   -0.03203
 22 O     0.07774   -0.01987   -0.03203
 23 O     0.00000   -0.06119   -0.09340
 24 O     0.00000   -0.00284    0.77858
 25 Mo    0.00000   -0.01636   -3.10115
 26 Mo    0.00000   -0.00244    2.35739
 27 O     2.47580   -0.00094   -0.42476
 28 O    -2.47580   -0.00094   -0.42476
 29 O    -0.00000    0.01112    2.31283
 30 O     0.00000   -0.01793   -2.99831
 31 Mo   -0.00000    0.25804   -0.09272
 32 Mo    0.00000   -0.00682    0.06854
 33 O     2.60911   -0.03382   -0.26764
 34 O    -2.60911   -0.03382   -0.26764
 35 O    -0.00000    0.03246    2.21719
 36 O    -0.00000    0.00837    0.00009
 37 Mo    0.00000   -0.04821   -0.01341
 38 Mo    0.00000   -0.00379   -0.00218
 39 O     0.00305    0.00412    0.00233
 40 O    -0.00305    0.00412    0.00233
 41 O     0.00000   -0.04466    0.22944
 42 O    -0.00000    0.01078   -0.02841
 43 Mo   -0.00000    0.05118   -0.02827
 44 Mo    0.00000   -1.20318    3.70203
 45 O     0.10759    0.11271   -0.06237
 46 O    -0.10759    0.11271   -0.06237
 47 O    -0.00000    0.07036   -0.05635
 48 O     0.00000   -0.00306    0.76814
 49 Mo   -0.00000    0.02153   -3.08624
 50 Mo   -0.00000    0.00450    2.34005
 51 O     2.47031    0.00036   -0.42648
 52 O    -2.47031    0.00036   -0.42648
 53 O    -0.00000    0.01546    2.32802
 54 O    -0.00000    0.00670   -2.99450
 55 Mo    0.00000   -0.02814    0.12798
 56 Mo    0.00000   -0.02549   -0.00845
 57 O     2.60045    0.02637   -0.28108
 58 O    -2.60045    0.02637   -0.28108
 59 O     0.00000   -0.07602    2.42972
 60 O     0.00000   -0.01470    0.00111
 61 Mo   -0.00000    0.08551   -0.06075
 62 Mo    0.00000    0.00210   -0.01697
 63 O     0.00163    0.00196    0.01125
 64 O    -0.00163    0.00196    0.01125
 65 O     0.00000   -0.05529    0.01748
 66 O     0.00000   -0.00357    0.01598
 67 Mo    0.00000   -0.08947    0.01112
 68 Mo   -0.00000    0.15842    0.04045
 69 O    -0.15830   -0.21587    0.25946
 70 O     0.15830   -0.21587    0.25946
 71 O    -0.00000    0.03095   -0.04278
 72 N     0.00000   -0.21597    0.65722
 73 N     0.00000   -1.44950    0.79877
 74 O    -0.00000    3.16854   -4.70210

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.351569   24.604225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.908010   25.576966    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.804526   24.786068    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:47  -3.38   +inf  -636.476444    3      1      
iter:   2  18:43:57  -3.55  -3.09  -636.632702    3      1      
iter:   3  18:46:02  -3.89  -2.46  -636.475333    3      1      
iter:   4  18:48:11  -4.24  -3.13  -636.462744    3      1      
iter:   5  18:50:20  -4.70  -3.88  -636.461562    3      1      
iter:   6  18:52:27  -4.94  -3.98  -636.461993    3      1      
iter:   7  18:54:38  -5.33  -4.31  -636.461768    2      1      
iter:   8  18:56:45  -5.42  -4.15  -636.462115    2      1      
iter:   9  18:58:53  -5.78  -4.38  -636.461920    2      1      
iter:  10  19:01:03  -6.06  -4.43  -636.461944    2      1      
iter:  11  19:03:09  -6.35  -4.58  -636.462018    2      1      
iter:  12  19:05:17  -6.44  -4.64  -636.461911    2      1      
iter:  13  19:07:26  -6.85  -4.81  -636.462027    2      1      
iter:  14  19:09:33  -7.27  -4.92  -636.461941    2      1      
iter:  15  19:11:44  -7.30  -5.01  -636.462046    2      1      
iter:  16  19:13:50  -7.65  -4.94  -636.461948    2      1      

Converged after 16 iterations.

Dipole moment: (-59.241119, -42.733593, -0.428219) |e|*Ang

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

Kinetic:       +207.282143
Potential:     -419.019193
External:        +0.000000
XC:            -437.145320
Entropy (-ST):   -1.257570
Local:          +13.049207
--------------------------
Free energy:   -637.090733
Extrapolated:  -636.461948

Fermi level: -5.26972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.14078    0.04799
  0   319     -5.09001    0.03160
  0   320     -5.07049    0.02667
  0   321     -5.06028    0.02436

  1   318     -5.38679    0.33923
  1   319     -5.36656    0.32213
  1   320     -5.34166    0.29887
  1   321     -5.28642    0.24072



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.77814
  1 Mo    0.00000   -0.01501   -3.06368
  2 Mo    0.00000   -0.00280    2.34837
  3 O     2.47222    0.00112   -0.42380
  4 O    -2.47222    0.00112   -0.42380
  5 O     0.00000   -0.01654    2.32830
  6 O     0.00000    0.00176   -3.01918
  7 Mo    0.00000   -0.18015   -0.17218
  8 Mo   -0.00000    0.05649   -0.14326
  9 O     2.62300    0.01727   -0.24822
 10 O    -2.62300    0.01727   -0.24822
 11 O     0.00000   -0.03497    2.19958
 12 O     0.00000    0.00545    0.00546
 13 Mo   -0.00000    0.02870    0.01103
 14 Mo    0.00000    0.00409   -0.00388
 15 O    -0.00411    0.00037   -0.00126
 16 O     0.00411    0.00037   -0.00126
 17 O    -0.00000    0.10829   -0.31073
 18 O     0.00000   -0.00450   -0.00247
 19 Mo   -0.00000    0.03164    0.13624
 20 Mo    0.00000   -0.34407   -0.54227
 21 O    -0.07660   -0.01924   -0.03158
 22 O     0.07660   -0.01924   -0.03158
 23 O     0.00000   -0.06101   -0.09530
 24 O     0.00000   -0.00284    0.77837
 25 Mo    0.00000   -0.01625   -3.10095
 26 Mo    0.00000   -0.00243    2.35774
 27 O     2.47640   -0.00093   -0.42464
 28 O    -2.47640   -0.00093   -0.42464
 29 O    -0.00000    0.01111    2.31355
 30 O     0.00000   -0.01794   -2.99832
 31 Mo   -0.00000    0.25801   -0.09190
 32 Mo    0.00000   -0.00687    0.06894
 33 O     2.60930   -0.03379   -0.26703
 34 O    -2.60930   -0.03379   -0.26703
 35 O    -0.00000    0.03245    2.21742
 36 O    -0.00000    0.00841    0.00084
 37 Mo    0.00000   -0.04840   -0.01070
 38 Mo    0.00000   -0.00385   -0.00036
 39 O     0.00310    0.00409    0.00276
 40 O    -0.00310    0.00409    0.00276
 41 O     0.00000   -0.04436    0.23049
 42 O    -0.00000    0.01062   -0.02872
 43 Mo   -0.00000    0.05030   -0.02674
 44 Mo    0.00000   -1.21381    3.76510
 45 O     0.10841    0.11372   -0.06563
 46 O    -0.10841    0.11372   -0.06563
 47 O    -0.00000    0.07155   -0.05826
 48 O     0.00000   -0.00305    0.76794
 49 Mo   -0.00000    0.02153   -3.08598
 50 Mo   -0.00000    0.00449    2.34036
 51 O     2.47090    0.00036   -0.42635
 52 O    -2.47090    0.00036   -0.42635
 53 O    -0.00000    0.01549    2.32879
 54 O    -0.00000    0.00671   -2.99451
 55 Mo    0.00000   -0.02818    0.12874
 56 Mo    0.00000   -0.02544   -0.00754
 57 O     2.60063    0.02634   -0.28048
 58 O    -2.60063    0.02634   -0.28048
 59 O     0.00000   -0.07601    2.42981
 60 O     0.00000   -0.01521    0.00164
 61 Mo   -0.00000    0.08580   -0.06017
 62 Mo    0.00000    0.00205   -0.01579
 63 O     0.00152    0.00211    0.01168
 64 O    -0.00152    0.00211    0.01168
 65 O     0.00000   -0.05349    0.01919
 66 O     0.00000   -0.00346    0.01561
 67 Mo    0.00000   -0.09037    0.01380
 68 Mo   -0.00000    0.15801    0.04322
 69 O    -0.15898   -0.21545    0.25829
 70 O     0.15898   -0.21545    0.25829
 71 O    -0.00000    0.03057   -0.04442
 72 N     0.00000   -0.16556    0.79502
 73 N     0.00000   -1.52745    0.59819
 74 O    -0.00000    3.16776   -4.75023

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.351448   24.604675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.907821   25.577280    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.801606   24.784225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:04  -4.45   +inf  -636.483719    3      1      
iter:   2  19:27:13  -3.51  -3.00  -636.811585    3      1      
iter:   3  19:29:19  -3.80  -2.31  -636.464683    3      1      
iter:   4  19:31:28  -4.33  -3.58  -636.462764    3      1      
iter:   5  19:33:36  -4.88  -4.28  -636.462467    2      1      
iter:   6  19:35:43  -5.26  -4.54  -636.462419    2      1      
iter:   7  19:37:54  -5.66  -4.62  -636.462371    2      1      
iter:   8  19:39:59  -5.93  -4.78  -636.462386    2      1      
iter:   9  19:42:07  -6.36  -4.79  -636.462173    2      1      
iter:  10  19:44:17  -6.49  -4.51  -636.462299    2      1      
iter:  11  19:46:15  -6.79  -4.99  -636.462330    2      1      
iter:  12  19:48:10  -7.06  -5.05  -636.462283    2      1      
iter:  13  19:50:03  -7.26  -5.25  -636.462284    2      1      
iter:  14  19:51:57  -7.51  -5.39  -636.462293    2      1      

Converged after 14 iterations.

Dipole moment: (-59.241103, -42.733336, -0.425928) |e|*Ang

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

Kinetic:       +207.427243
Potential:     -419.134797
External:        +0.000000
XC:            -437.172979
Entropy (-ST):   -1.257442
Local:          +13.046961
--------------------------
Free energy:   -637.091014
Extrapolated:  -636.462293

Fermi level: -5.26768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13851    0.04790
  0   319     -5.08790    0.03158
  0   320     -5.06854    0.02669
  0   321     -5.05827    0.02437

  1   318     -5.38476    0.33924
  1   319     -5.36429    0.32194
  1   320     -5.33979    0.29905
  1   321     -5.28421    0.24055



Forces in eV/Ang:
  0 O    -0.00000    0.00755    0.77823
  1 Mo    0.00000   -0.01502   -3.06362
  2 Mo    0.00000   -0.00279    2.34802
  3 O     2.47174    0.00112   -0.42388
  4 O    -2.47174    0.00112   -0.42388
  5 O     0.00000   -0.01651    2.32804
  6 O     0.00000    0.00177   -3.01928
  7 Mo    0.00000   -0.18017   -0.17271
  8 Mo   -0.00000    0.05652   -0.14364
  9 O     2.62261    0.01728   -0.24850
 10 O    -2.62261    0.01728   -0.24850
 11 O     0.00000   -0.03497    2.19892
 12 O     0.00000    0.00546    0.00519
 13 Mo   -0.00000    0.02873    0.00970
 14 Mo    0.00000    0.00409   -0.00504
 15 O    -0.00408    0.00049   -0.00165
 16 O     0.00408    0.00049   -0.00165
 17 O    -0.00000    0.10771   -0.31108
 18 O     0.00000   -0.00463   -0.00282
 19 Mo   -0.00000    0.03160    0.13569
 20 Mo    0.00000   -0.34552   -0.54246
 21 O    -0.07595   -0.01897   -0.03027
 22 O     0.07595   -0.01897   -0.03027
 23 O     0.00000   -0.06044   -0.09355
 24 O     0.00000   -0.00285    0.77845
 25 Mo    0.00000   -0.01623   -3.10089
 26 Mo    0.00000   -0.00244    2.35739
 27 O     2.47591   -0.00093   -0.42472
 28 O    -2.47591   -0.00093   -0.42472
 29 O    -0.00000    0.01111    2.31332
 30 O     0.00000   -0.01791   -2.99844
 31 Mo   -0.00000    0.25801   -0.09246
 32 Mo    0.00000   -0.00689    0.06853
 33 O     2.60893   -0.03381   -0.26728
 34 O    -2.60893   -0.03381   -0.26728
 35 O    -0.00000    0.03247    2.21672
 36 O    -0.00000    0.00841    0.00065
 37 Mo    0.00000   -0.04823   -0.01195
 38 Mo    0.00000   -0.00376   -0.00189
 39 O     0.00309    0.00406    0.00242
 40 O    -0.00309    0.00406    0.00242
 41 O     0.00000   -0.04494    0.22948
 42 O    -0.00000    0.01073   -0.02818
 43 Mo   -0.00000    0.05041   -0.02658
 44 Mo    0.00000   -1.22080    3.73838
 45 O     0.10982    0.11153   -0.06682
 46 O    -0.10982    0.11153   -0.06682
 47 O    -0.00000    0.07069   -0.05646
 48 O     0.00000   -0.00305    0.76801
 49 Mo   -0.00000    0.02153   -3.08591
 50 Mo   -0.00000    0.00449    2.34003
 51 O     2.47043    0.00036   -0.42644
 52 O    -2.47043    0.00036   -0.42644
 53 O    -0.00000    0.01547    2.32854
 54 O    -0.00000    0.00668   -2.99461
 55 Mo    0.00000   -0.02817    0.12828
 56 Mo    0.00000   -0.02546   -0.00782
 57 O     2.60028    0.02634   -0.28074
 58 O    -2.60028    0.02634   -0.28074
 59 O     0.00000   -0.07602    2.42901
 60 O     0.00000   -0.01524    0.00127
 61 Mo   -0.00000    0.08633   -0.06144
 62 Mo    0.00000    0.00196   -0.01699
 63 O     0.00159    0.00198    0.01137
 64 O    -0.00159    0.00198    0.01137
 65 O     0.00000   -0.05387    0.01776
 66 O     0.00000   -0.00369    0.01582
 67 Mo    0.00000   -0.09000    0.01188
 68 Mo   -0.00000    0.16031    0.04338
 69 O    -0.15934   -0.21558    0.26029
 70 O     0.15934   -0.21558    0.26029
 71 O    -0.00000    0.03092   -0.04230
 72 N     0.00000   -0.18938    0.77629
 73 N     0.00000   -1.53594    0.63201
 74 O    -0.00000    3.19661   -4.72322

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.349563   24.608357    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.907280   25.580149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.798640   24.781829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:04:58  -4.12   +inf  -636.470362    2      1      
iter:   2  20:06:52  -4.88  -4.01  -636.474150    3      1      
iter:   3  20:08:46  -5.35  -3.43  -636.469570    3      1      
iter:   4  20:10:40  -5.69  -4.02  -636.470390    3      1      
iter:   5  20:12:34  -5.90  -4.22  -636.470040    3      1      
iter:   6  20:14:28  -6.35  -4.46  -636.469967    2      1      
iter:   7  20:16:22  -6.33  -4.70  -636.470032    2      1      
iter:   8  20:18:16  -6.39  -4.77  -636.469797    2      1      
iter:   9  20:20:10  -6.92  -4.46  -636.469992    2      1      
iter:  10  20:22:04  -7.13  -4.76  -636.469988    2      1      
iter:  11  20:23:58  -7.39  -4.93  -636.469934    2      1      
iter:  12  20:25:52  -7.54  -5.18  -636.469962    2      1      

Converged after 12 iterations.

Dipole moment: (-59.241062, -42.735839, -0.422008) |e|*Ang

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

Kinetic:       +207.451111
Potential:     -419.159633
External:        +0.000000
XC:            -437.180610
Entropy (-ST):   -1.257255
Local:          +13.047798
--------------------------
Free energy:   -637.098589
Extrapolated:  -636.469962

Fermi level: -5.26402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13479    0.04788
  0   319     -5.08425    0.03158
  0   320     -5.06511    0.02674
  0   321     -5.05457    0.02436

  1   318     -5.38112    0.33926
  1   319     -5.36060    0.32191
  1   320     -5.33623    0.29915
  1   321     -5.28047    0.24046



Forces in eV/Ang:
  0 O    -0.00000    0.00756    0.77814
  1 Mo    0.00000   -0.01508   -3.06367
  2 Mo    0.00000   -0.00281    2.34791
  3 O     2.47166    0.00114   -0.42390
  4 O    -2.47166    0.00114   -0.42390
  5 O     0.00000   -0.01649    2.32795
  6 O     0.00000    0.00175   -3.01914
  7 Mo    0.00000   -0.18019   -0.17283
  8 Mo   -0.00000    0.05657   -0.14399
  9 O     2.62266    0.01729   -0.24857
 10 O    -2.62266    0.01729   -0.24857
 11 O     0.00000   -0.03494    2.19925
 12 O     0.00000    0.00542    0.00519
 13 Mo   -0.00000    0.02808    0.00943
 14 Mo    0.00000    0.00408   -0.00520
 15 O    -0.00392    0.00067   -0.00156
 16 O     0.00392    0.00067   -0.00156
 17 O    -0.00000    0.10716   -0.29972
 18 O     0.00000   -0.00471   -0.00299
 19 Mo   -0.00000    0.03201    0.13345
 20 Mo    0.00000   -0.34982   -0.52648
 21 O    -0.07658   -0.01725   -0.02886
 22 O     0.07658   -0.01725   -0.02886
 23 O     0.00000   -0.05932   -0.09238
 24 O     0.00000   -0.00286    0.77832
 25 Mo    0.00000   -0.01620   -3.10095
 26 Mo    0.00000   -0.00244    2.35730
 27 O     2.47582   -0.00094   -0.42474
 28 O    -2.47582   -0.00094   -0.42474
 29 O    -0.00000    0.01104    2.31326
 30 O     0.00000   -0.01792   -2.99834
 31 Mo   -0.00000    0.25799   -0.09265
 32 Mo    0.00000   -0.00692    0.06826
 33 O     2.60901   -0.03384   -0.26740
 34 O    -2.60901   -0.03384   -0.26740
 35 O    -0.00000    0.03247    2.21709
 36 O    -0.00000    0.00817    0.00085
 37 Mo    0.00000   -0.04668   -0.01291
 38 Mo    0.00000   -0.00368   -0.00226
 39 O     0.00324    0.00395    0.00249
 40 O    -0.00324    0.00395    0.00249
 41 O     0.00000   -0.04557    0.22946
 42 O    -0.00000    0.01047   -0.02771
 43 Mo   -0.00000    0.04960   -0.02694
 44 Mo    0.00000   -1.23224    3.71175
 45 O     0.10911    0.10653   -0.06922
 46 O    -0.10911    0.10653   -0.06922
 47 O    -0.00000    0.07011   -0.05557
 48 O     0.00000   -0.00305    0.76788
 49 Mo   -0.00000    0.02156   -3.08598
 50 Mo   -0.00000    0.00451    2.33994
 51 O     2.47035    0.00035   -0.42646
 52 O    -2.47035    0.00035   -0.42646
 53 O    -0.00000    0.01550    2.32845
 54 O    -0.00000    0.00672   -2.99448
 55 Mo    0.00000   -0.02815    0.12814
 56 Mo    0.00000   -0.02544   -0.00833
 57 O     2.60035    0.02634   -0.28082
 58 O    -2.60035    0.02634   -0.28082
 59 O     0.00000   -0.07602    2.42931
 60 O     0.00000   -0.01502    0.00159
 61 Mo   -0.00000    0.08657   -0.06120
 62 Mo    0.00000    0.00190   -0.01684
 63 O     0.00167    0.00183    0.01129
 64 O    -0.00167    0.00183    0.01129
 65 O     0.00000   -0.05400    0.01712
 66 O     0.00000   -0.00376    0.01612
 67 Mo    0.00000   -0.08903    0.00855
 68 Mo   -0.00000    0.16576    0.04223
 69 O    -0.16024   -0.21572    0.26080
 70 O     0.16024   -0.21572    0.26080
 71 O    -0.00000    0.03102   -0.04141
 72 N     0.00000   -0.17827    0.74271
 73 N     0.00000   -1.54682    0.62285
 74 O    -0.00000    3.21547   -4.69548

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.351462   24.608404    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.909345   25.580025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.800987   24.782630    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:49:26  -4.58   +inf  -636.469210    2      1      
iter:   2  20:51:20  -4.68  -3.63  -636.499087    3      1      
iter:   3  20:53:13  -4.93  -2.95  -636.470168    3      1      
iter:   4  20:55:07  -5.69  -4.35  -636.470078    2      1      
iter:   5  20:57:01  -5.97  -4.63  -636.469967    2      1      
iter:   6  20:58:55  -6.42  -4.58  -636.470142    2      1      
iter:   7  21:00:49  -6.66  -4.87  -636.470052    2      1      
iter:   8  21:02:43  -6.96  -4.94  -636.470132    2      1      
iter:   9  21:04:37  -7.27  -5.13  -636.470118    2      1      
iter:  10  21:06:31  -7.33  -5.11  -636.470025    2      1      
iter:  11  21:08:24  -7.71  -4.69  -636.470110    2      1      

Converged after 11 iterations.

Dipole moment: (-59.241085, -42.734660, -0.422838) |e|*Ang

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

Kinetic:       +207.417687
Potential:     -419.131515
External:        +0.000000
XC:            -437.175518
Entropy (-ST):   -1.257293
Local:          +13.047882
--------------------------
Free energy:   -637.098757
Extrapolated:  -636.470110

Fermi level: -5.26489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13571    0.04790
  0   319     -5.08512    0.03159
  0   320     -5.06592    0.02673
  0   321     -5.05547    0.02437

  1   318     -5.38197    0.33925
  1   319     -5.36151    0.32194
  1   320     -5.33706    0.29911
  1   321     -5.28138    0.24051



Forces in eV/Ang:
  0 O    -0.00000    0.00756    0.77810
  1 Mo    0.00000   -0.01508   -3.06390
  2 Mo    0.00000   -0.00281    2.34798
  3 O     2.47181    0.00112   -0.42382
  4 O    -2.47181    0.00112   -0.42382
  5 O     0.00000   -0.01651    2.32805
  6 O     0.00000    0.00175   -3.01898
  7 Mo    0.00000   -0.18020   -0.17269
  8 Mo   -0.00000    0.05654   -0.14384
  9 O     2.62271    0.01729   -0.24855
 10 O    -2.62271    0.01729   -0.24855
 11 O     0.00000   -0.03494    2.19930
 12 O     0.00000    0.00536    0.00503
 13 Mo   -0.00000    0.02755    0.00858
 14 Mo    0.00000    0.00410   -0.00553
 15 O    -0.00400    0.00062   -0.00181
 16 O     0.00400    0.00062   -0.00181
 17 O    -0.00000    0.10665   -0.29949
 18 O     0.00000   -0.00464   -0.00332
 19 Mo   -0.00000    0.03180    0.13508
 20 Mo    0.00000   -0.34638   -0.52770
 21 O    -0.07704   -0.01723   -0.02816
 22 O     0.07704   -0.01723   -0.02816
 23 O     0.00000   -0.05977   -0.09215
 24 O     0.00000   -0.00284    0.77828
 25 Mo    0.00000   -0.01618   -3.10116
 26 Mo    0.00000   -0.00242    2.35736
 27 O     2.47597   -0.00092   -0.42466
 28 O    -2.47597   -0.00092   -0.42466
 29 O    -0.00000    0.01106    2.31333
 30 O     0.00000   -0.01792   -2.99819
 31 Mo   -0.00000    0.25801   -0.09252
 32 Mo    0.00000   -0.00691    0.06836
 33 O     2.60904   -0.03382   -0.26738
 34 O    -2.60904   -0.03382   -0.26738
 35 O    -0.00000    0.03247    2.21700
 36 O    -0.00000    0.00822    0.00073
 37 Mo    0.00000   -0.04683   -0.01314
 38 Mo    0.00000   -0.00367   -0.00235
 39 O     0.00317    0.00398    0.00224
 40 O    -0.00317    0.00398    0.00224
 41 O     0.00000   -0.04486    0.22917
 42 O    -0.00000    0.01045   -0.02803
 43 Mo   -0.00000    0.04988   -0.02593
 44 Mo    0.00000   -1.22651    3.71879
 45 O     0.10852    0.10851   -0.06679
 46 O    -0.10852    0.10851   -0.06679
 47 O    -0.00000    0.06979   -0.05515
 48 O     0.00000   -0.00306    0.76784
 49 Mo   -0.00000    0.02154   -3.08621
 50 Mo   -0.00000    0.00449    2.33999
 51 O     2.47047    0.00036   -0.42639
 52 O    -2.47047    0.00036   -0.42639
 53 O    -0.00000    0.01550    2.32846
 54 O    -0.00000    0.00673   -2.99435
 55 Mo    0.00000   -0.02815    0.12823
 56 Mo    0.00000   -0.02543   -0.00819
 57 O     2.60039    0.02633   -0.28082
 58 O    -2.60039    0.02633   -0.28082
 59 O     0.00000   -0.07602    2.42942
 60 O     0.00000   -0.01499    0.00138
 61 Mo   -0.00000    0.08622   -0.06127
 62 Mo    0.00000    0.00188   -0.01703
 63 O     0.00156    0.00189    0.01106
 64 O    -0.00156    0.00189    0.01106
 65 O     0.00000   -0.05367    0.01708
 66 O     0.00000   -0.00371    0.01590
 67 Mo    0.00000   -0.08921    0.01047
 68 Mo   -0.00000    0.16373    0.04425
 69 O    -0.15951   -0.21535    0.25937
 70 O     0.15951   -0.21535    0.25937
 71 O    -0.00000    0.03108   -0.04137
 72 N     0.00000   -0.20383    0.74050
 73 N     0.00000   -1.56158    0.62849
 74 O    -0.00000    3.21535   -4.70379

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.355324   24.610073    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.915004   25.580636    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.809845   24.787808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:37:56  -3.52   +inf  -636.474799    3      1      
iter:   2  21:39:50  -3.81  -3.20  -636.574136    3      1      
iter:   3  21:41:45  -4.13  -2.56  -636.472345    3      1      
iter:   4  21:43:39  -4.48  -3.30  -636.466035    3      1      
iter:   5  21:45:32  -5.03  -4.00  -636.465255    3      1      
iter:   6  21:47:26  -5.27  -3.98  -636.465699    3      1      
iter:   7  21:49:20  -5.78  -4.32  -636.465546    2      1      
iter:   8  21:51:14  -5.73  -4.20  -636.465835    2      1      
iter:   9  21:53:08  -6.10  -4.49  -636.465717    2      1      
iter:  10  21:55:02  -6.25  -4.66  -636.465787    2      1      
iter:  11  21:56:56  -6.51  -4.59  -636.465666    2      1      
iter:  12  21:58:50  -6.87  -4.57  -636.465703    2      1      
iter:  13  22:00:44  -7.27  -4.98  -636.465799    2      1      
iter:  14  22:02:38  -7.62  -4.93  -636.465705    2      1      

Converged after 14 iterations.

Dipole moment: (-59.241113, -42.732985, -0.427375) |e|*Ang

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

Kinetic:       +207.086047
Potential:     -418.863824
External:        +0.000000
XC:            -437.110511
Entropy (-ST):   -1.257529
Local:          +13.051348
--------------------------
Free energy:   -637.094469
Extrapolated:  -636.465705

Fermi level: -5.26902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13998    0.04795
  0   319     -5.08928    0.03159
  0   320     -5.06988    0.02669
  0   321     -5.05990    0.02444

  1   318     -5.38598    0.33914
  1   319     -5.36565    0.32195
  1   320     -5.34103    0.29895
  1   321     -5.28562    0.24063



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.77823
  1 Mo    0.00000   -0.01505   -3.06365
  2 Mo    0.00000   -0.00279    2.34872
  3 O     2.47211    0.00111   -0.42360
  4 O    -2.47211    0.00111   -0.42360
  5 O     0.00000   -0.01654    2.32872
  6 O     0.00000    0.00178   -3.01868
  7 Mo    0.00000   -0.18022   -0.17224
  8 Mo   -0.00000    0.05650   -0.14343
  9 O     2.62272    0.01730   -0.24835
 10 O    -2.62272    0.01730   -0.24835
 11 O     0.00000   -0.03494    2.19931
 12 O     0.00000    0.00557    0.00491
 13 Mo   -0.00000    0.02591    0.00791
 14 Mo    0.00000    0.00414   -0.00586
 15 O    -0.00416    0.00068   -0.00153
 16 O     0.00416    0.00068   -0.00153
 17 O    -0.00000    0.10627   -0.29255
 18 O     0.00000   -0.00437   -0.00344
 19 Mo   -0.00000    0.03139    0.13686
 20 Mo    0.00000   -0.33425   -0.50884
 21 O    -0.07937   -0.01583   -0.02803
 22 O     0.07937   -0.01583   -0.02803
 23 O     0.00000   -0.06071   -0.09363
 24 O     0.00000   -0.00282    0.77838
 25 Mo    0.00000   -0.01613   -3.10088
 26 Mo    0.00000   -0.00243    2.35810
 27 O     2.47628   -0.00092   -0.42444
 28 O    -2.47628   -0.00092   -0.42444
 29 O    -0.00000    0.01107    2.31390
 30 O     0.00000   -0.01793   -2.99782
 31 Mo   -0.00000    0.25809   -0.09196
 32 Mo    0.00000   -0.00694    0.06853
 33 O     2.60904   -0.03379   -0.26711
 34 O    -2.60904   -0.03379   -0.26711
 35 O    -0.00000    0.03244    2.21686
 36 O    -0.00000    0.00798    0.00088
 37 Mo    0.00000   -0.04700   -0.01414
 38 Mo    0.00000   -0.00369   -0.00245
 39 O     0.00306    0.00380    0.00259
 40 O    -0.00306    0.00380    0.00259
 41 O     0.00000   -0.04327    0.23076
 42 O    -0.00000    0.01034   -0.02809
 43 Mo   -0.00000    0.05056   -0.02558
 44 Mo    0.00000   -1.19888    3.78070
 45 O     0.10212    0.11374   -0.05787
 46 O    -0.10212    0.11374   -0.05787
 47 O    -0.00000    0.06971   -0.05713
 48 O     0.00000   -0.00305    0.76799
 49 Mo   -0.00000    0.02147   -3.08594
 50 Mo   -0.00000    0.00448    2.34072
 51 O     2.47078    0.00036   -0.42616
 52 O    -2.47078    0.00036   -0.42616
 53 O    -0.00000    0.01550    2.32905
 54 O    -0.00000    0.00670   -2.99402
 55 Mo    0.00000   -0.02821    0.12876
 56 Mo    0.00000   -0.02539   -0.00773
 57 O     2.60038    0.02633   -0.28056
 58 O    -2.60038    0.02633   -0.28056
 59 O     0.00000   -0.07600    2.42936
 60 O     0.00000   -0.01482    0.00138
 61 Mo   -0.00000    0.08533   -0.06086
 62 Mo    0.00000    0.00189   -0.01740
 63 O     0.00146    0.00207    0.01115
 64 O    -0.00146    0.00207    0.01115
 65 O     0.00000   -0.05191    0.01750
 66 O     0.00000   -0.00312    0.01566
 67 Mo    0.00000   -0.09040    0.01477
 68 Mo   -0.00000    0.15526    0.04560
 69 O    -0.15764   -0.21515    0.25547
 70 O     0.15764   -0.21515    0.25547
 71 O    -0.00000    0.03113   -0.04380
 72 N     0.00000   -0.21360    0.73640
 73 N     0.00000   -1.54242    0.60907
 74 O    -0.00000    3.14011   -4.78972

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.357748   24.612610    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.919485   25.581635    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.815808   24.790199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:21:36  -3.82   +inf  -636.478051    3      1      
iter:   2  22:23:30  -3.83  -3.21  -636.603548    3      1      
iter:   3  22:25:24  -4.14  -2.51  -636.469038    3      1      
iter:   4  22:27:18  -4.68  -3.79  -636.468353    3      1      
iter:   5  22:29:12  -5.25  -4.04  -636.467828    3      1      
iter:   6  22:31:06  -5.48  -4.32  -636.468034    2      1      
iter:   7  22:32:59  -5.91  -4.58  -636.467904    2      1      
iter:   8  22:34:53  -6.02  -4.44  -636.468033    2      1      
iter:   9  22:36:47  -6.30  -4.86  -636.467997    2      1      
iter:  10  22:38:41  -6.63  -4.85  -636.468019    2      1      
iter:  11  22:40:35  -6.81  -4.59  -636.468001    2      1      
iter:  12  22:42:29  -7.21  -5.14  -636.467930    2      1      
iter:  13  22:44:23  -7.40  -4.86  -636.468054    2      1      

Converged after 13 iterations.

Dipole moment: (-59.241116, -42.732816, -0.428271) |e|*Ang

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

Kinetic:       +206.978276
Potential:     -418.781946
External:        +0.000000
XC:            -437.086554
Entropy (-ST):   -1.257423
Local:          +13.050882
--------------------------
Free energy:   -637.096765
Extrapolated:  -636.468054

Fermi level: -5.27015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.14086    0.04786
  0   319     -5.09037    0.03158
  0   320     -5.07107    0.02670
  0   321     -5.06125    0.02448

  1   318     -5.38718    0.33920
  1   319     -5.36671    0.32188
  1   320     -5.34233    0.29911
  1   321     -5.28654    0.24040



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.77846
  1 Mo    0.00000   -0.01505   -3.06459
  2 Mo    0.00000   -0.00279    2.34753
  3 O     2.47138    0.00112   -0.42410
  4 O    -2.47138    0.00112   -0.42410
  5 O     0.00000   -0.01654    2.32813
  6 O     0.00000    0.00179   -3.02005
  7 Mo    0.00000   -0.18024   -0.17311
  8 Mo   -0.00000    0.05646   -0.14410
  9 O     2.62283    0.01732   -0.24880
 10 O    -2.62283    0.01732   -0.24880
 11 O     0.00000   -0.03493    2.19935
 12 O     0.00000    0.00566    0.00464
 13 Mo   -0.00000    0.02437    0.00696
 14 Mo    0.00000    0.00419   -0.00627
 15 O    -0.00397    0.00081   -0.00145
 16 O     0.00397    0.00081   -0.00145
 17 O    -0.00000    0.10561   -0.28388
 18 O     0.00000   -0.00425   -0.00359
 19 Mo   -0.00000    0.03119    0.13809
 20 Mo    0.00000   -0.32812   -0.49284
 21 O    -0.08132   -0.01425   -0.02585
 22 O     0.08132   -0.01425   -0.02585
 23 O     0.00000   -0.06085   -0.09316
 24 O     0.00000   -0.00281    0.77857
 25 Mo    0.00000   -0.01608   -3.10180
 26 Mo    0.00000   -0.00244    2.35693
 27 O     2.47556   -0.00093   -0.42494
 28 O    -2.47556   -0.00093   -0.42494
 29 O    -0.00000    0.01106    2.31330
 30 O     0.00000   -0.01787   -2.99919
 31 Mo   -0.00000    0.25811   -0.09286
 32 Mo    0.00000   -0.00697    0.06777
 33 O     2.60913   -0.03375   -0.26756
 34 O    -2.60913   -0.03375   -0.26756
 35 O    -0.00000    0.03246    2.21687
 36 O    -0.00000    0.00780    0.00092
 37 Mo    0.00000   -0.04638   -0.01553
 38 Mo    0.00000   -0.00353   -0.00298
 39 O     0.00323    0.00372    0.00278
 40 O    -0.00323    0.00372    0.00278
 41 O     0.00000   -0.04255    0.23112
 42 O    -0.00000    0.01027   -0.02772
 43 Mo   -0.00000    0.05086   -0.02513
 44 Mo    0.00000   -1.17044    3.79594
 45 O     0.09741    0.11501   -0.05230
 46 O    -0.09741    0.11501   -0.05230
 47 O    -0.00000    0.06918   -0.05742
 48 O     0.00000   -0.00306    0.76822
 49 Mo   -0.00000    0.02142   -3.08687
 50 Mo   -0.00000    0.00448    2.33954
 51 O     2.47006    0.00037   -0.42666
 52 O    -2.47006    0.00037   -0.42666
 53 O    -0.00000    0.01551    2.32841
 54 O    -0.00000    0.00665   -2.99540
 55 Mo    0.00000   -0.02822    0.12793
 56 Mo    0.00000   -0.02533   -0.00833
 57 O     2.60047    0.02632   -0.28100
 58 O    -2.60047    0.02632   -0.28100
 59 O     0.00000   -0.07599    2.42940
 60 O     0.00000   -0.01453    0.00136
 61 Mo   -0.00000    0.08467   -0.06074
 62 Mo    0.00000    0.00168   -0.01772
 63 O     0.00161    0.00208    0.01120
 64 O    -0.00161    0.00208    0.01120
 65 O     0.00000   -0.05085    0.01690
 66 O     0.00000   -0.00281    0.01554
 67 Mo    0.00000   -0.09080    0.01708
 68 Mo   -0.00000    0.15052    0.04712
 69 O    -0.15653   -0.21449    0.25396
 70 O     0.15653   -0.21449    0.25396
 71 O    -0.00000    0.03103   -0.04390
 72 N     0.00000   -0.21579    0.70258
 73 N     0.00000   -1.49513    0.61688
 74 O    -0.00000    3.09080   -4.82671

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.362492   24.614955    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.932346   25.578810    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.825043   24.793129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:01:21  -3.24   +inf  -636.461451    3      1      
iter:   2  23:03:15  -3.96  -3.38  -636.471341    3      1      
iter:   3  23:05:10  -4.40  -3.21  -636.461714    3      1      
iter:   4  23:07:03  -4.78  -3.44  -636.463661    3      1      
iter:   5  23:08:57  -5.00  -3.66  -636.461614    3      1      
iter:   6  23:10:51  -5.19  -4.01  -636.462012    3      1      
iter:   7  23:12:45  -5.46  -4.34  -636.461636    2      1      
iter:   8  23:14:39  -5.52  -4.18  -636.462012    2      1      
iter:   9  23:16:33  -5.97  -4.48  -636.461918    2      1      
iter:  10  23:18:26  -6.44  -4.58  -636.461794    2      1      
iter:  11  23:20:20  -6.62  -4.48  -636.461958    2      1      
iter:  12  23:22:14  -6.65  -4.79  -636.461921    2      1      
iter:  13  23:24:08  -7.30  -5.04  -636.461884    2      1      
iter:  14  23:26:02  -7.47  -5.07  -636.462022    2      1      

Converged after 14 iterations.

Dipole moment: (-59.241120, -42.729332, -0.429730) |e|*Ang

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

Kinetic:       +206.985303
Potential:     -418.787001
External:        +0.000000
XC:            -437.082663
Entropy (-ST):   -1.257497
Local:          +13.051088
--------------------------
Free energy:   -637.090771
Extrapolated:  -636.462022

Fermi level: -5.27174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.14220    0.04776
  0   319     -5.09193    0.03157
  0   320     -5.07268    0.02671
  0   321     -5.06305    0.02453

  1   318     -5.38876    0.33919
  1   319     -5.36822    0.32181
  1   320     -5.34392    0.29911
  1   321     -5.28794    0.24018



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.77890
  1 Mo    0.00000   -0.01500   -3.06493
  2 Mo    0.00000   -0.00277    2.34709
  3 O     2.47107    0.00113   -0.42417
  4 O    -2.47107    0.00113   -0.42417
  5 O     0.00000   -0.01655    2.32787
  6 O     0.00000    0.00179   -3.02022
  7 Mo    0.00000   -0.18028   -0.17345
  8 Mo   -0.00000    0.05642   -0.14438
  9 O     2.62304    0.01729   -0.24883
 10 O    -2.62304    0.01729   -0.24883
 11 O     0.00000   -0.03491    2.19979
 12 O     0.00000    0.00579    0.00459
 13 Mo   -0.00000    0.02230    0.00599
 14 Mo    0.00000    0.00429   -0.00626
 15 O    -0.00363    0.00097   -0.00094
 16 O     0.00363    0.00097   -0.00094
 17 O    -0.00000    0.10615   -0.27256
 18 O     0.00000   -0.00424   -0.00326
 19 Mo   -0.00000    0.03061    0.13932
 20 Mo    0.00000   -0.32168   -0.48633
 21 O    -0.08444   -0.01257   -0.02497
 22 O     0.08444   -0.01257   -0.02497
 23 O     0.00000   -0.06219   -0.09440
 24 O     0.00000   -0.00280    0.77899
 25 Mo    0.00000   -0.01605   -3.10209
 26 Mo    0.00000   -0.00245    2.35649
 27 O     2.47523   -0.00092   -0.42502
 28 O    -2.47523   -0.00092   -0.42502
 29 O    -0.00000    0.01105    2.31299
 30 O     0.00000   -0.01783   -2.99939
 31 Mo   -0.00000    0.25814   -0.09313
 32 Mo    0.00000   -0.00696    0.06735
 33 O     2.60931   -0.03368   -0.26759
 34 O    -2.60931   -0.03368   -0.26759
 35 O    -0.00000    0.03241    2.21722
 36 O    -0.00000    0.00746    0.00095
 37 Mo    0.00000   -0.04585   -0.01694
 38 Mo    0.00000   -0.00367   -0.00279
 39 O     0.00341    0.00360    0.00339
 40 O    -0.00341    0.00360    0.00339
 41 O     0.00000   -0.04141    0.23222
 42 O    -0.00000    0.00994   -0.02751
 43 Mo   -0.00000    0.05110   -0.02765
 44 Mo    0.00000   -1.12025    3.78834
 45 O     0.09093    0.11869   -0.04430
 46 O    -0.09093    0.11869   -0.04430
 47 O    -0.00000    0.06892   -0.05839
 48 O     0.00000   -0.00307    0.76868
 49 Mo   -0.00000    0.02135   -3.08717
 50 Mo   -0.00000    0.00447    2.33916
 51 O     2.46974    0.00035   -0.42674
 52 O    -2.46974    0.00035   -0.42674
 53 O    -0.00000    0.01552    2.32800
 54 O    -0.00000    0.00664   -2.99555
 55 Mo    0.00000   -0.02820    0.12757
 56 Mo    0.00000   -0.02533   -0.00872
 57 O     2.60060    0.02631   -0.28108
 58 O    -2.60060    0.02631   -0.28108
 59 O     0.00000   -0.07595    2.42982
 60 O     0.00000   -0.01394    0.00125
 61 Mo   -0.00000    0.08341   -0.05997
 62 Mo    0.00000    0.00165   -0.01728
 63 O     0.00166    0.00208    0.01158
 64 O    -0.00166    0.00208    0.01158
 65 O     0.00000   -0.04936    0.01698
 66 O     0.00000   -0.00203    0.01593
 67 Mo    0.00000   -0.08984    0.01872
 68 Mo   -0.00000    0.14092    0.04683
 69 O    -0.15453   -0.21429    0.25176
 70 O     0.15453   -0.21429    0.25176
 71 O    -0.00000    0.03043   -0.04612
 72 N     0.00000   -0.22969    0.65734
 73 N     0.00000   -1.54479    0.66466
 74 O    -0.00000    3.05991   -4.87642

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.362613   24.615694    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.931187   25.580233    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.821616   24.791034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:42:16  -4.29   +inf  -636.478018    2      1      
iter:   2  23:44:10  -3.34  -2.92  -637.042944    2      1      
iter:   3  23:46:04  -3.63  -2.26  -636.469585    3      1      
iter:   4  23:47:58  -4.33  -3.39  -636.465677    3      1      
iter:   5  23:49:52  -4.72  -4.01  -636.464949    2      1      
iter:   6  23:51:46  -5.06  -4.45  -636.464737    2      1      
iter:   7  23:53:40  -5.44  -4.64  -636.464789    2      1      
iter:   8  23:55:33  -5.78  -4.62  -636.464689    2      1      
iter:   9  23:57:27  -6.16  -4.84  -636.464901    2      1      
iter:  10  23:59:21  -6.34  -4.55  -636.464755    2      1      
iter:  11  00:01:15  -6.62  -4.94  -636.464716    2      1      
iter:  12  00:03:09  -6.86  -4.94  -636.464710    2      1      
iter:  13  00:05:03  -7.08  -5.08  -636.464723    2      1      
iter:  14  00:06:56  -7.31  -5.32  -636.464705    2      1      
iter:  15  00:08:50  -7.68  -5.31  -636.464759    2      1      

Converged after 15 iterations.

Dipole moment: (-59.241117, -42.729431, -0.427324) |e|*Ang

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

Kinetic:       +207.085278
Potential:     -418.865998
External:        +0.000000
XC:            -437.103434
Entropy (-ST):   -1.257544
Local:          +13.048166
--------------------------
Free energy:   -637.093531
Extrapolated:  -636.464759

Fermi level: -5.26928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13998    0.04786
  0   319     -5.08949    0.03158
  0   320     -5.07023    0.02671
  0   321     -5.06049    0.02451

  1   318     -5.38619    0.33911
  1   319     -5.36577    0.32182
  1   320     -5.34135    0.29900
  1   321     -5.28564    0.24036



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.77840
  1 Mo    0.00000   -0.01503   -3.06441
  2 Mo    0.00000   -0.00279    2.34782
  3 O     2.47151    0.00112   -0.42400
  4 O    -2.47151    0.00112   -0.42400
  5 O     0.00000   -0.01656    2.32801
  6 O     0.00000    0.00177   -3.01907
  7 Mo    0.00000   -0.18032   -0.17281
  8 Mo   -0.00000    0.05644   -0.14429
  9 O     2.62285    0.01732   -0.24868
 10 O    -2.62285    0.01732   -0.24868
 11 O     0.00000   -0.03494    2.19974
 12 O     0.00000    0.00576    0.00456
 13 Mo   -0.00000    0.02219    0.00531
 14 Mo    0.00000    0.00419   -0.00662
 15 O    -0.00406    0.00098   -0.00117
 16 O     0.00406    0.00098   -0.00117
 17 O    -0.00000    0.10482   -0.27127
 18 O     0.00000   -0.00414   -0.00370
 19 Mo   -0.00000    0.03092    0.13773
 20 Mo    0.00000   -0.32168   -0.48270
 21 O    -0.08405   -0.01234   -0.02324
 22 O     0.08405   -0.01234   -0.02324
 23 O     0.00000   -0.06156   -0.09346
 24 O     0.00000   -0.00280    0.77846
 25 Mo    0.00000   -0.01603   -3.10155
 26 Mo    0.00000   -0.00244    2.35723
 27 O     2.47568   -0.00093   -0.42485
 28 O    -2.47568   -0.00093   -0.42485
 29 O    -0.00000    0.01102    2.31322
 30 O     0.00000   -0.01790   -2.99819
 31 Mo   -0.00000    0.25815   -0.09258
 32 Mo    0.00000   -0.00696    0.06748
 33 O     2.60915   -0.03374   -0.26745
 34 O    -2.60915   -0.03374   -0.26745
 35 O    -0.00000    0.03243    2.21710
 36 O    -0.00000    0.00752    0.00100
 37 Mo    0.00000   -0.04545   -0.01686
 38 Mo    0.00000   -0.00369   -0.00309
 39 O     0.00303    0.00354    0.00305
 40 O    -0.00303    0.00354    0.00305
 41 O     0.00000   -0.04186    0.23130
 42 O    -0.00000    0.01001   -0.02736
 43 Mo   -0.00000    0.05088   -0.02841
 44 Mo    0.00000   -1.12538    3.76282
 45 O     0.09358    0.11604   -0.04825
 46 O    -0.09358    0.11604   -0.04825
 47 O    -0.00000    0.06886   -0.05752
 48 O     0.00000   -0.00306    0.76814
 49 Mo   -0.00000    0.02137   -3.08667
 50 Mo   -0.00000    0.00448    2.33988
 51 O     2.47018    0.00036   -0.42657
 52 O    -2.47018    0.00036   -0.42657
 53 O    -0.00000    0.01555    2.32809
 54 O    -0.00000    0.00671   -2.99439
 55 Mo    0.00000   -0.02819    0.12815
 56 Mo    0.00000   -0.02533   -0.00864
 57 O     2.60049    0.02631   -0.28093
 58 O    -2.60049    0.02631   -0.28093
 59 O     0.00000   -0.07595    2.42979
 60 O     0.00000   -0.01406    0.00123
 61 Mo   -0.00000    0.08394   -0.06043
 62 Mo    0.00000    0.00186   -0.01743
 63 O     0.00148    0.00213    0.01126
 64 O    -0.00148    0.00213    0.01126
 65 O     0.00000   -0.04980    0.01611
 66 O     0.00000   -0.00241    0.01578
 67 Mo    0.00000   -0.08960    0.01628
 68 Mo   -0.00000    0.14445    0.04773
 69 O    -0.15515   -0.21431    0.25348
 70 O     0.15515   -0.21431    0.25348
 71 O    -0.00000    0.03045   -0.04453
 72 N     0.00000   -0.22491    0.64792
 73 N     0.00000   -1.51331    0.64340
 74 O    -0.00000    3.08739   -4.83125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.363496   24.613524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.930426   25.579231    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.817523   24.788511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:20:22  -4.16   +inf  -636.470302    3      1      
iter:   2  00:22:16  -3.62  -3.08  -636.775179    3      1      
iter:   3  00:24:10  -3.93  -2.39  -636.463182    3      1      
iter:   4  00:26:04  -4.65  -4.15  -636.463111    2      1      
iter:   5  00:27:58  -5.04  -4.34  -636.462989    3      1      
iter:   6  00:29:53  -5.42  -4.24  -636.463161    2      1      
iter:   7  00:31:47  -5.78  -4.50  -636.463064    2      1      
iter:   8  00:33:41  -6.05  -4.64  -636.463180    2      1      
iter:   9  00:35:35  -6.14  -4.63  -636.462924    2      1      
iter:  10  00:37:29  -6.66  -4.62  -636.463054    2      1      
iter:  11  00:39:23  -6.81  -4.97  -636.463018    2      1      
iter:  12  00:41:17  -7.03  -5.14  -636.463021    2      1      
iter:  13  00:43:11  -7.36  -5.14  -636.463042    2      1      
iter:  14  00:45:05  -7.69  -5.19  -636.463052    2      1      

Converged after 14 iterations.

Dipole moment: (-59.241116, -42.727159, -0.426106) |e|*Ang

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

Kinetic:       +207.272821
Potential:     -419.011036
External:        +0.000000
XC:            -437.141886
Entropy (-ST):   -1.257536
Local:          +13.045818
--------------------------
Free energy:   -637.091820
Extrapolated:  -636.463052

Fermi level: -5.26806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13883    0.04788
  0   319     -5.08827    0.03158
  0   320     -5.06899    0.02671
  0   321     -5.05907    0.02446

  1   318     -5.38499    0.33911
  1   319     -5.36458    0.32185
  1   320     -5.34009    0.29896
  1   321     -5.28448    0.24043



Forces in eV/Ang:
  0 O    -0.00000    0.00752    0.77824
  1 Mo    0.00000   -0.01504   -3.06416
  2 Mo    0.00000   -0.00279    2.34784
  3 O     2.47170    0.00112   -0.42390
  4 O    -2.47170    0.00112   -0.42390
  5 O     0.00000   -0.01655    2.32808
  6 O     0.00000    0.00177   -3.01894
  7 Mo    0.00000   -0.18028   -0.17276
  8 Mo   -0.00000    0.05647   -0.14404
  9 O     2.62278    0.01731   -0.24866
 10 O    -2.62278    0.01731   -0.24866
 11 O     0.00000   -0.03496    2.19970
 12 O     0.00000    0.00567    0.00482
 13 Mo   -0.00000    0.02297    0.00532
 14 Mo    0.00000    0.00418   -0.00648
 15 O    -0.00409    0.00089   -0.00147
 16 O     0.00409    0.00089   -0.00147
 17 O    -0.00000    0.10430   -0.27812
 18 O     0.00000   -0.00424   -0.00380
 19 Mo   -0.00000    0.03097    0.13740
 20 Mo    0.00000   -0.32157   -0.49410
 21 O    -0.08269   -0.01351   -0.02390
 22 O     0.08269   -0.01351   -0.02390
 23 O     0.00000   -0.06142   -0.09302
 24 O     0.00000   -0.00282    0.77830
 25 Mo    0.00000   -0.01604   -3.10134
 26 Mo    0.00000   -0.00245    2.35728
 27 O     2.47588   -0.00094   -0.42474
 28 O    -2.47588   -0.00094   -0.42474
 29 O    -0.00000    0.01102    2.31331
 30 O     0.00000   -0.01790   -2.99808
 31 Mo   -0.00000    0.25812   -0.09254
 32 Mo    0.00000   -0.00693    0.06771
 33 O     2.60910   -0.03375   -0.26744
 34 O    -2.60910   -0.03375   -0.26744
 35 O    -0.00000    0.03243    2.21702
 36 O    -0.00000    0.00771    0.00111
 37 Mo    0.00000   -0.04597   -0.01541
 38 Mo    0.00000   -0.00375   -0.00275
 39 O     0.00297    0.00365    0.00266
 40 O    -0.00297    0.00365    0.00266
 41 O     0.00000   -0.04230    0.22997
 42 O    -0.00000    0.01024   -0.02754
 43 Mo   -0.00000    0.05090   -0.02871
 44 Mo    0.00000   -1.13753    3.73072
 45 O     0.09790    0.11557   -0.05313
 46 O    -0.09790    0.11557   -0.05313
 47 O    -0.00000    0.06911   -0.05661
 48 O     0.00000   -0.00305    0.76797
 49 Mo   -0.00000    0.02138   -3.08642
 50 Mo   -0.00000    0.00448    2.33992
 51 O     2.47039    0.00037   -0.42646
 52 O    -2.47039    0.00037   -0.42646
 53 O    -0.00000    0.01555    2.32821
 54 O    -0.00000    0.00672   -2.99426
 55 Mo    0.00000   -0.02818    0.12817
 56 Mo    0.00000   -0.02538   -0.00832
 57 O     2.60046    0.02631   -0.28093
 58 O    -2.60046    0.02631   -0.28093
 59 O     0.00000   -0.07595    2.42973
 60 O     0.00000   -0.01429    0.00118
 61 Mo   -0.00000    0.08425   -0.06081
 62 Mo    0.00000    0.00190   -0.01724
 63 O     0.00146    0.00212    0.01111
 64 O    -0.00146    0.00212    0.01111
 65 O     0.00000   -0.05026    0.01680
 66 O     0.00000   -0.00277    0.01589
 67 Mo    0.00000   -0.08909    0.01488
 68 Mo   -0.00000    0.14694    0.04802
 69 O    -0.15543   -0.21443    0.25510
 70 O     0.15543   -0.21443    0.25510
 71 O    -0.00000    0.03018   -0.04380
 72 N     0.00000   -0.24742    0.67830
 73 N     0.00000   -1.52531    0.64611
 74 O    -0.00000    3.12305   -4.78574

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo   ON  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    1.361827   24.615126    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.929067   25.581066    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.814876   24.787790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:02:57  -4.49   +inf  -636.461961    3      1      
iter:   2  01:04:51  -4.64  -3.62  -636.492189    3      1      
iter:   3  01:06:45  -4.88  -2.95  -636.463112    3      1      
iter:   4  01:08:39  -5.62  -4.35  -636.462966    2      1      
iter:   5  01:10:33  -5.94  -4.54  -636.462861    2      1      
iter:   6  01:12:26  -6.21  -4.66  -636.462985    2      1      
iter:   7  01:14:20  -6.25  -4.77  -636.462851    2      1      
iter:   8  01:16:14  -6.77  -4.87  -636.462911    2      1      
iter:   9  01:18:08  -7.18  -5.16  -636.462909    2      1      
iter:  10  01:20:02  -7.36  -5.20  -636.462903    2      1      
iter:  11  01:21:55  -7.55  -5.00  -636.462963    2      1      

Converged after 11 iterations.

Dipole moment: (-59.241098, -42.728375, -0.424630) |e|*Ang

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

Kinetic:       +207.174755
Potential:     -418.931834
External:        +0.000000
XC:            -437.125753
Entropy (-ST):   -1.257418
Local:          +13.048577
--------------------------
Free energy:   -637.091672
Extrapolated:  -636.462963

Fermi level: -5.26673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.13730    0.04780
  0   319     -5.08691    0.03157
  0   320     -5.06779    0.02674
  0   321     -5.05780    0.02447

  1   318     -5.38371    0.33916
  1   319     -5.36313    0.32174
  1   320     -5.33892    0.29912
  1   321     -5.28297    0.24023



Forces in eV/Ang:
  0 O    -0.00000    0.00753    0.77850
  1 Mo    0.00000   -0.01507   -3.06403
  2 Mo    0.00000   -0.00279    2.34811
  3 O     2.47130    0.00111   -0.42378
  4 O    -2.47130    0.00111   -0.42378
  5 O     0.00000   -0.01652    2.32826
  6 O     0.00000    0.00179   -3.01935
  7 Mo    0.00000   -0.18028   -0.17337
  8 Mo   -0.00000    0.05651   -0.14438
  9 O     2.62266    0.01732   -0.24872
 10 O    -2.62266    0.01732   -0.24872
 11 O     0.00000   -0.03492    2.19946
 12 O     0.00000    0.00565    0.00467
 13 Mo   -0.00000    0.02299    0.00552
 14 Mo    0.00000    0.00419   -0.00641
 15 O    -0.00392    0.00100   -0.00133
 16 O     0.00392    0.00100   -0.00133
 17 O    -0.00000    0.10435   -0.27354
 18 O     0.00000   -0.00431   -0.00366
 19 Mo   -0.00000    0.03139    0.13584
 20 Mo    0.00000   -0.32338   -0.48418
 21 O    -0.08262   -0.01278   -0.02478
 22 O     0.08262   -0.01278   -0.02478
 23 O     0.00000   -0.06112   -0.09300
 24 O     0.00000   -0.00282    0.77856
 25 Mo    0.00000   -0.01603   -3.10122
 26 Mo    0.00000   -0.00244    2.35754
 27 O     2.47547   -0.00092   -0.42463
 28 O    -2.47547   -0.00092   -0.42463
 29 O    -0.00000    0.01101    2.31349
 30 O     0.00000   -0.01784   -2.99852
 31 Mo   -0.00000    0.25810   -0.09317
 32 Mo    0.00000   -0.00694    0.06739
 33 O     2.60899   -0.03376   -0.26750
 34 O    -2.60899   -0.03376   -0.26750
 35 O    -0.00000    0.03245    2.21682
 36 O    -0.00000    0.00764    0.00110
 37 Mo    0.00000   -0.04557   -0.01607
 38 Mo    0.00000   -0.00373   -0.00314
 39 O     0.00315    0.00358    0.00285
 40 O    -0.00315    0.00358    0.00285
 41 O     0.00000   -0.04264    0.23073
 42 O    -0.00000    0.00998   -0.02744
 43 Mo   -0.00000    0.05047   -0.02888
 44 Mo    0.00000   -1.15394    3.73274
 45 O     0.09773    0.11334   -0.05433
 46 O    -0.09773    0.11334   -0.05433
 47 O    -0.00000    0.06857   -0.05636
 48 O     0.00000   -0.00306    0.76822
 49 Mo   -0.00000    0.02141   -3.08629
 50 Mo   -0.00000    0.00448    2.34017
 51 O     2.46997    0.00036   -0.42636
 52 O    -2.46997    0.00036   -0.42636
 53 O    -0.00000    0.01553    2.32842
 54 O    -0.00000    0.00665   -2.99469
 55 Mo    0.00000   -0.02817    0.12760
 56 Mo    0.00000   -0.02539   -0.00863
 57 O     2.60035    0.02630   -0.28097
 58 O    -2.60035    0.02630   -0.28097
 59 O     0.00000   -0.07599    2.42942
 60 O     0.00000   -0.01431    0.00118
 61 Mo   -0.00000    0.08481   -0.06110
 62 Mo    0.00000    0.00186   -0.01752
 63 O     0.00158    0.00200    0.01117
 64 O    -0.00158    0.00200    0.01117
 65 O     0.00000   -0.05030    0.01624
 66 O     0.00000   -0.00265    0.01600
 67 Mo    0.00000   -0.08892    0.01276
 68 Mo   -0.00000    0.15061    0.04628
 69 O    -0.15610   -0.21511    0.25544
 70 O     0.15610   -0.21511    0.25544
 71 O    -0.00000    0.03092   -0.04366
 72 N     0.00000   -0.21892    0.70369
 73 N     0.00000   -1.53303    0.59243
 74 O    -0.00000    3.12608   -4.77658

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    75.327    72.811   0.1% |
 Symmetrize density:                         2.516     2.516   0.0% |
Forces:                                   1996.642  1996.642   1.6% ||
Hamiltonian:                                70.583     0.006   0.0% |
 Atomic:                                    14.487     0.051   0.0% |
  XC Correction:                            14.437    14.437   0.0% |
 Calculate atomic Hamiltonians:              2.143     2.143   0.0% |
 Communicate:                                2.986     2.986   0.0% |
 Hartree integrate/restrict:                 0.753     0.753   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   18.478     0.606   0.0% |
  Communicate bwd 0:                         1.190     1.190   0.0% |
  Communicate bwd 1:                         2.508     2.508   0.0% |
  Communicate fwd 0:                         0.598     0.598   0.0% |
  Communicate fwd 1:                         2.944     2.944   0.0% |
  fft:                                       6.162     6.162   0.0% |
  fft2:                                      4.470     4.470   0.0% |
 XC 3D grid:                                31.616    31.616   0.0% |
 vbar:                                       0.112     0.112   0.0% |
LCAO initialization:                        26.720     0.487   0.0% |
 LCAO eigensolver:                           8.313     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.991     7.991   0.0% |
  Orbital Layouts:                           0.273     0.273   0.0% |
  Potential matrix:                          0.016     0.016   0.0% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              16.358    16.358   0.0% |
 Set positions (LCAO WFS):                   1.562     1.103   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.002     0.002   0.0% |
  ST tci:                                    0.288     0.288   0.0% |
  mktci:                                     0.163     0.163   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                               77697.296   108.580   0.1% |
 Davidson:                               75797.488 12922.167  10.3% |---|
  Apply hamiltonian:                     10581.790 10581.790   8.5% |--|
  Subspace diag:                         12136.940     0.089   0.0% |
   calc_h_matrix:                         4603.349  3182.874   2.5% ||
    Apply hamiltonian:                    1420.475  1420.475   1.1% |
   diagonalize:                            127.192   127.192   0.1% |
   rotate_psi:                            7406.309  7406.309   5.9% |-|
  calc. matrices:                        24852.672 22016.023  17.6% |------|
   Apply hamiltonian:                     2836.649  2836.649   2.3% ||
  diagonalize:                             682.896   682.896   0.5% |
  rotate_psi:                            14621.023 14621.023  11.7% |----|
 Density:                                  220.817     0.021   0.0% |
  Atomic density matrices:                   6.778     6.778   0.0% |
  Mix:                                      16.789    16.789   0.0% |
  Multipole moments:                         0.649     0.649   0.0% |
  Pseudo density:                          196.580   163.594   0.1% |
   Symmetrize density:                      32.986    32.986   0.0% |
 Hamiltonian:                             1008.885     0.084   0.0% |
  Atomic:                                  203.545     0.757   0.0% |
   XC Correction:                          202.788   202.788   0.2% |
  Calculate atomic Hamiltonians:            30.505    30.505   0.0% |
  Communicate:                              42.571    42.571   0.0% |
  Hartree integrate/restrict:               11.035    11.035   0.0% |
  Poisson:                                 265.988     9.230   0.0% |
   Communicate bwd 0:                       17.003    17.003   0.0% |
   Communicate bwd 1:                       35.650    35.650   0.0% |
   Communicate fwd 0:                        8.480     8.480   0.0% |
   Communicate fwd 1:                       42.409    42.409   0.0% |
   fft:                                     88.652    88.652   0.1% |
   fft2:                                    64.565    64.565   0.1% |
  XC 3D grid:                              453.563   453.563   0.4% |
  vbar:                                      1.594     1.594   0.0% |
 Orthonormalize:                           561.525     0.008   0.0% |
  calc_s_matrix:                            87.100    87.100   0.1% |
  inverse-cholesky:                        229.164   229.164   0.2% |
  projections:                               0.002     0.002   0.0% |
  rotate_psi_s:                            245.250   245.250   0.2% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                   45203.539 45203.539  36.1% |-------------|
-------------------------------------------------------------------
Total:                                             125070.137 100.0%

Date: Sat May 15 01:34:32 2021
