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

User:   hao@node045.cluster
Date:   Thu May 13 14:50:02 2021
Arch:   x86_64
Pid:    3231
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: 150.27 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     O                
                 N                 
          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    1.382987   24.602364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.969456   25.592822    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.685894   25.219199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:53:25  +0.94   +inf  -770.202743    2      1      
iter:   2  14:55:54  +0.14  -0.93  -725.578432    35     1      
iter:   3  14:58:24  +0.39  -0.99  -669.673925    37     1      
iter:   4  15:00:54  +0.39  -1.15  -893.854054    37     1      
iter:   5  15:03:23  -0.42  -0.86  -653.997360    36     1      
iter:   6  15:05:52  -0.58  -1.24  -636.725705    4      1      
iter:   7  15:08:21  -0.80  -1.40  -635.481373    37     1      
iter:   8  15:10:49  -1.26  -1.41  -635.394784    4      1      
iter:   9  15:13:15  -1.42  -1.44  -634.870034    4      1      
iter:  10  15:15:41  -1.24  -1.46  -634.585548    3      1      
iter:  11  15:18:07  -1.36  -1.57  -634.374749    3      1      
iter:  12  15:20:32  -1.29  -1.67  -634.145235    37     1      
iter:  13  15:22:58  -1.68  -1.92  -634.236819    4      1      
iter:  14  15:25:25  -1.83  -2.01  -633.873762    4      1      
iter:  15  15:27:52  -2.07  -2.21  -634.122390    4      1      
iter:  16  15:30:19  -2.32  -2.13  -633.775079    3      1      
iter:  17  15:32:47  -2.72  -2.35  -633.655793    3      1      
iter:  18  15:35:16  -2.69  -2.44  -633.609072    3      1      
iter:  19  15:37:44  -2.85  -2.52  -633.608478    3      1      
iter:  20  15:40:11  -3.07  -2.60  -633.585690    3      1      
iter:  21  15:42:37  -3.53  -2.73  -633.618693    3      1      
iter:  22  15:45:04  -3.45  -2.63  -633.588190    3      1      
iter:  23  15:47:31  -3.55  -3.00  -633.583471    3      1      
iter:  24  15:49:57  -3.91  -3.12  -633.583577    2      1      
iter:  25  15:52:24  -4.38  -3.21  -633.583434    3      1      
iter:  26  15:54:50  -4.42  -3.36  -633.584085    3      1      
iter:  27  15:57:17  -4.47  -3.31  -633.585068    3      1      
iter:  28  15:59:44  -5.02  -3.49  -633.584090    3      1      
iter:  29  16:02:10  -5.18  -3.62  -633.584626    3      1      
iter:  30  16:04:37  -5.43  -3.69  -633.583984    3      1      
iter:  31  16:07:03  -5.66  -3.75  -633.585030    2      1      
iter:  32  16:09:29  -5.74  -3.87  -633.584219    2      1      
iter:  33  16:11:55  -5.57  -3.91  -633.584872    2      1      
iter:  34  16:14:22  -6.00  -4.07  -633.584746    2      1      
iter:  35  16:16:48  -6.17  -4.24  -633.584600    2      1      
iter:  36  16:19:14  -6.48  -4.35  -633.584643    2      1      
iter:  37  16:21:39  -6.67  -4.38  -633.584564    2      1      
iter:  38  16:24:06  -6.81  -4.45  -633.584654    2      1      
iter:  39  16:26:32  -6.94  -4.46  -633.584505    2      1      
iter:  40  16:28:57  -6.96  -4.38  -633.584660    2      1      
iter:  41  16:31:23  -7.32  -4.54  -633.584617    2      1      
iter:  42  16:33:48  -7.42  -4.66  -633.584638    2      1      

Converged after 42 iterations.

Dipole moment: (-59.246537, -42.540356, -0.849976) |e|*Ang

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

Kinetic:       +196.658914
Potential:     -408.760497
External:        +0.000000
XC:            -433.856202
Entropy (-ST):   -1.311799
Local:          +13.029047
--------------------------
Free energy:   -634.240538
Extrapolated:  -633.584638

Fermi level: -5.67530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54575    0.04776
  0   319     -5.51627    0.03763
  0   320     -5.50554    0.03440
  0   321     -5.47150    0.02562

  1   318     -5.78723    0.33505
  1   319     -5.76979    0.32004
  1   320     -5.72109    0.27223
  1   321     -5.68848    0.23684



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.79213
  1 Mo    0.00000   -0.00931   -3.07920
  2 Mo    0.00000   -0.00194    2.34649
  3 O     2.46750    0.00076   -0.42272
  4 O    -2.46750    0.00076   -0.42272
  5 O     0.00000   -0.01777    2.33589
  6 O    -0.00000    0.00255   -3.02654
  7 Mo    0.00000   -0.18099   -0.17108
  8 Mo   -0.00000    0.05949   -0.14856
  9 O     2.62740    0.01687   -0.24945
 10 O    -2.62740    0.01687   -0.24945
 11 O     0.00000   -0.03906    2.20123
 12 O    -0.00000    0.02663    0.00935
 13 Mo    0.00000   -0.06687   -0.03289
 14 Mo   -0.00000    0.01899   -0.01481
 15 O    -0.00117    0.00512    0.00401
 16 O     0.00117    0.00512    0.00401
 17 O    -0.00000    0.16184   -0.29302
 18 O    -0.00000    0.00806    0.00464
 19 Mo   -0.00000    0.02252    0.40456
 20 Mo    0.00000   -0.02000    0.57350
 21 O    -0.27933   -0.00753   -0.11014
 22 O     0.27933   -0.00753   -0.11014
 23 O     0.00000   -0.18638   -0.25912
 24 O     0.00000   -0.00197    0.79408
 25 Mo    0.00000   -0.02089   -3.11595
 26 Mo    0.00000   -0.00227    2.35632
 27 O     2.47252   -0.00110   -0.42321
 28 O    -2.47252   -0.00110   -0.42321
 29 O    -0.00000    0.01207    2.32028
 30 O     0.00000   -0.01802   -3.00667
 31 Mo   -0.00000    0.26006   -0.08643
 32 Mo    0.00000   -0.00682    0.05834
 33 O     2.61294   -0.03052   -0.26673
 34 O    -2.61294   -0.03052   -0.26673
 35 O    -0.00000    0.03059    2.21265
 36 O     0.00000   -0.00483    0.02768
 37 Mo    0.00000   -0.08960   -0.03967
 38 Mo    0.00000   -0.00477    0.02708
 39 O     0.00661   -0.00532    0.01063
 40 O    -0.00661   -0.00532    0.01063
 41 O    -0.00000    0.01888    0.45605
 42 O    -0.00000    0.00925   -0.09082
 43 Mo   -0.00000    0.11013   -0.04268
 44 Mo    0.00000   -1.08325    2.51460
 45 O    -0.05955    0.32420    0.27611
 46 O     0.05955    0.32420    0.27611
 47 O    -0.00000    0.13431   -0.16199
 48 O     0.00000   -0.00474    0.78364
 49 Mo   -0.00000    0.02231   -3.10263
 50 Mo   -0.00000    0.00441    2.33821
 51 O     2.46664    0.00025   -0.42523
 52 O    -2.46664    0.00025   -0.42523
 53 O    -0.00000    0.01501    2.32861
 54 O    -0.00000    0.00824   -2.99972
 55 Mo    0.00000   -0.03085    0.13258
 56 Mo    0.00000   -0.02905   -0.00684
 57 O     2.60515    0.02587   -0.28199
 58 O    -2.60515    0.02587   -0.28199
 59 O     0.00000   -0.07238    2.43650
 60 O     0.00000   -0.01668    0.00107
 61 Mo   -0.00000    0.14959   -0.08001
 62 Mo    0.00000   -0.00442   -0.02549
 63 O    -0.00087    0.00504    0.02338
 64 O     0.00087    0.00504    0.02338
 65 O     0.00000   -0.04898   -0.00415
 66 O    -0.00000    0.02219    0.01164
 67 Mo    0.00000   -0.19213    0.12479
 68 Mo    0.00000   -0.05832    0.16323
 69 O    -0.13420   -0.33877    0.47911
 70 O     0.13420   -0.33877    0.47911
 71 O    -0.00000    0.08414   -0.14798
 72 N     0.00000   -0.45917    0.45487
 73 N     0.00000   -0.79928   -0.39274
 74 O    -0.00000    2.29757   -4.69539

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.386846   24.606763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.967461   25.588451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.682689   25.217873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:54  -3.01   +inf  -633.816721    4      1      
iter:   2  16:56:24  -2.30  -2.43  -639.353300    3      1      
iter:   3  16:58:53  -2.67  -1.72  -633.608610    3      1      
iter:   4  17:01:22  -3.47  -2.96  -633.589604    3      1      
iter:   5  17:03:51  -3.86  -3.32  -633.592256    2      1      
iter:   6  17:06:20  -4.03  -3.30  -633.584093    3      1      
iter:   7  17:08:48  -4.12  -3.47  -633.587422    3      1      
iter:   8  17:11:16  -3.95  -3.32  -633.582455    3      1      
iter:   9  17:13:44  -4.21  -3.81  -633.582777    3      1      
iter:  10  17:16:11  -4.54  -3.88  -633.582651    2      1      
iter:  11  17:18:37  -4.72  -4.08  -633.582272    2      1      
iter:  12  17:21:02  -4.88  -4.18  -633.583004    2      1      
iter:  13  17:23:27  -5.09  -4.02  -633.581997    2      1      
iter:  14  17:25:52  -5.16  -4.20  -633.582206    2      1      
iter:  15  17:28:17  -5.29  -4.49  -633.582079    2      1      
iter:  16  17:30:43  -5.37  -4.36  -633.582337    2      1      
iter:  17  17:33:08  -5.61  -4.52  -633.582257    2      1      
iter:  18  17:35:35  -5.73  -4.87  -633.582282    2      1      
iter:  19  17:38:01  -5.91  -4.86  -633.582258    2      1      
iter:  20  17:40:28  -6.14  -4.99  -633.582214    2      1      
iter:  21  17:42:55  -6.32  -4.95  -633.582244    2      1      
iter:  22  17:45:22  -6.50  -5.04  -633.582240    2      1      
iter:  23  17:47:48  -6.94  -5.06  -633.582333    2      1      
iter:  24  17:50:11  -7.31  -4.89  -633.582275    2      1      
iter:  25  17:52:23  -7.46  -5.28  -633.582285    2      1      

Converged after 25 iterations.

Dipole moment: (-59.246560, -42.548018, -0.843283) |e|*Ang

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

Kinetic:       +197.886522
Potential:     -409.704326
External:        +0.000000
XC:            -434.156566
Entropy (-ST):   -1.310507
Local:          +13.047338
--------------------------
Free energy:   -634.237538
Extrapolated:  -633.582285

Fermi level: -5.66903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.53955    0.04779
  0   319     -5.51008    0.03766
  0   320     -5.49787    0.03399
  0   321     -5.46547    0.02567

  1   318     -5.78100    0.33508
  1   319     -5.76352    0.32004
  1   320     -5.71542    0.27287
  1   321     -5.68234    0.23699



Forces in eV/Ang:
  0 O    -0.00000    0.00683    0.79279
  1 Mo    0.00000   -0.00944   -3.07985
  2 Mo    0.00000   -0.00196    2.34686
  3 O     2.46671    0.00075   -0.42341
  4 O    -2.46671    0.00075   -0.42341
  5 O     0.00000   -0.01775    2.33533
  6 O    -0.00000    0.00253   -3.02526
  7 Mo    0.00000   -0.18097   -0.17174
  8 Mo   -0.00000    0.05957   -0.14932
  9 O     2.62646    0.01696   -0.24964
 10 O    -2.62646    0.01696   -0.24964
 11 O     0.00000   -0.03893    2.20028
 12 O    -0.00000    0.02641    0.00951
 13 Mo    0.00000   -0.06669   -0.03319
 14 Mo   -0.00000    0.01905   -0.01562
 15 O    -0.00194    0.00522    0.00401
 16 O     0.00194    0.00522    0.00401
 17 O    -0.00000    0.15831   -0.27803
 18 O    -0.00000    0.00785    0.00368
 19 Mo   -0.00000    0.02064    0.39806
 20 Mo    0.00000   -0.02354    0.53558
 21 O    -0.27611   -0.00318   -0.10256
 22 O     0.27611   -0.00318   -0.10256
 23 O     0.00000   -0.18459   -0.25464
 24 O     0.00000   -0.00196    0.79465
 25 Mo    0.00000   -0.02072   -3.11659
 26 Mo    0.00000   -0.00229    2.35675
 27 O     2.47172   -0.00108   -0.42392
 28 O    -2.47172   -0.00108   -0.42392
 29 O    -0.00000    0.01201    2.31977
 30 O     0.00000   -0.01801   -3.00545
 31 Mo   -0.00000    0.26005   -0.08721
 32 Mo    0.00000   -0.00686    0.05771
 33 O     2.61198   -0.03059   -0.26687
 34 O    -2.61198   -0.03059   -0.26687
 35 O    -0.00000    0.03057    2.21116
 36 O     0.00000   -0.00455    0.02751
 37 Mo    0.00000   -0.08989   -0.03865
 38 Mo    0.00000   -0.00485    0.02573
 39 O     0.00610   -0.00571    0.01079
 40 O    -0.00610   -0.00571    0.01079
 41 O    -0.00000    0.02011    0.45106
 42 O    -0.00000    0.00829   -0.08919
 43 Mo   -0.00000    0.11143   -0.04317
 44 Mo    0.00000   -1.09028    2.54762
 45 O    -0.06414    0.31879    0.27746
 46 O     0.06414    0.31879    0.27746
 47 O    -0.00000    0.13332   -0.16121
 48 O     0.00000   -0.00471    0.78423
 49 Mo   -0.00000    0.02225   -3.10326
 50 Mo   -0.00000    0.00444    2.33863
 51 O     2.46585    0.00024   -0.42594
 52 O    -2.46585    0.00024   -0.42594
 53 O    -0.00000    0.01505    2.32802
 54 O    -0.00000    0.00821   -2.99854
 55 Mo    0.00000   -0.03084    0.13187
 56 Mo    0.00000   -0.02912   -0.00719
 57 O     2.60423    0.02585   -0.28215
 58 O    -2.60423    0.02585   -0.28215
 59 O     0.00000   -0.07239    2.43494
 60 O     0.00000   -0.01661    0.00076
 61 Mo   -0.00000    0.14952   -0.07896
 62 Mo    0.00000   -0.00424   -0.02515
 63 O    -0.00119    0.00524    0.02321
 64 O     0.00119    0.00524    0.02321
 65 O     0.00000   -0.04769   -0.00457
 66 O    -0.00000    0.02222    0.01127
 67 Mo    0.00000   -0.19280    0.12316
 68 Mo    0.00000   -0.05662    0.16367
 69 O    -0.13479   -0.33808    0.47747
 70 O     0.13479   -0.33808    0.47747
 71 O    -0.00000    0.08452   -0.14560
 72 N     0.00000   -1.00434   -0.37369
 73 N     0.00000   -0.39669    0.51536
 74 O    -0.00000    2.43637   -4.74981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.385819   24.604599    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.968648   25.591028    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.681792   25.217403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:58  -3.61   +inf  -633.596834    3      1      
iter:   2  18:00:26  -3.63  -3.10  -633.713174    3      1      
iter:   3  18:02:52  -3.85  -2.53  -633.618159    3      1      
iter:   4  18:05:17  -4.26  -2.91  -633.585038    3      1      
iter:   5  18:07:41  -4.80  -3.67  -633.584461    3      1      
iter:   6  18:10:07  -4.81  -3.70  -633.584007    3      1      
iter:   7  18:12:33  -4.33  -4.04  -633.583014    3      1      
iter:   8  18:14:59  -4.95  -3.89  -633.583398    2      1      
iter:   9  18:17:25  -5.29  -4.40  -633.583282    2      1      
iter:  10  18:19:52  -5.33  -4.38  -633.583749    2      1      
iter:  11  18:22:18  -5.50  -4.20  -633.583461    3      1      
iter:  12  18:24:46  -5.42  -4.35  -633.583402    3      1      
iter:  13  18:27:13  -5.64  -4.78  -633.583468    2      1      
iter:  14  18:29:40  -5.78  -4.72  -633.583324    2      1      
iter:  15  18:32:08  -6.07  -4.71  -633.583440    2      1      
iter:  16  18:34:33  -6.33  -4.97  -633.583356    2      1      
iter:  17  18:36:58  -6.68  -4.99  -633.583449    2      1      
iter:  18  18:39:11  -7.03  -4.93  -633.583389    2      1      
iter:  19  18:41:22  -7.38  -5.16  -633.583367    2      1      
iter:  20  18:43:34  -7.48  -5.08  -633.583396    2      1      

Converged after 20 iterations.

Dipole moment: (-59.246610, -42.543131, -0.845873) |e|*Ang

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

Kinetic:       +197.179927
Potential:     -409.132555
External:        +0.000000
XC:            -434.019447
Entropy (-ST):   -1.311301
Local:          +13.044330
--------------------------
Free energy:   -634.239046
Extrapolated:  -633.583396

Fermi level: -5.67133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54200    0.04784
  0   319     -5.51244    0.03767
  0   320     -5.50081    0.03418
  0   321     -5.46761    0.02563

  1   318     -5.78330    0.33508
  1   319     -5.76595    0.32015
  1   320     -5.71724    0.27236
  1   321     -5.68464    0.23699



Forces in eV/Ang:
  0 O    -0.00000    0.00684    0.79277
  1 Mo    0.00000   -0.00937   -3.07969
  2 Mo    0.00000   -0.00194    2.34717
  3 O     2.46696    0.00075   -0.42333
  4 O    -2.46696    0.00075   -0.42333
  5 O     0.00000   -0.01778    2.33549
  6 O    -0.00000    0.00254   -3.02535
  7 Mo    0.00000   -0.18093   -0.17136
  8 Mo   -0.00000    0.05961   -0.14895
  9 O     2.62666    0.01692   -0.24960
 10 O    -2.62666    0.01692   -0.24960
 11 O     0.00000   -0.03900    2.20037
 12 O    -0.00000    0.02656    0.00976
 13 Mo    0.00000   -0.06723   -0.03268
 14 Mo   -0.00000    0.01909   -0.01457
 15 O    -0.00182    0.00516    0.00427
 16 O     0.00182    0.00516    0.00427
 17 O    -0.00000    0.16055   -0.28476
 18 O    -0.00000    0.00801    0.00457
 19 Mo   -0.00000    0.02161    0.40135
 20 Mo    0.00000   -0.01884    0.55966
 21 O    -0.27832   -0.00587   -0.10686
 22 O     0.27832   -0.00587   -0.10686
 23 O     0.00000   -0.18572   -0.25758
 24 O     0.00000   -0.00196    0.79467
 25 Mo    0.00000   -0.02080   -3.11645
 26 Mo    0.00000   -0.00229    2.35706
 27 O     2.47197   -0.00108   -0.42384
 28 O    -2.47197   -0.00108   -0.42384
 29 O    -0.00000    0.01204    2.31993
 30 O     0.00000   -0.01801   -3.00557
 31 Mo   -0.00000    0.26003   -0.08675
 32 Mo    0.00000   -0.00684    0.05794
 33 O     2.61219   -0.03055   -0.26680
 34 O    -2.61219   -0.03055   -0.26680
 35 O    -0.00000    0.03057    2.21149
 36 O     0.00000   -0.00467    0.02778
 37 Mo    0.00000   -0.08985   -0.03811
 38 Mo    0.00000   -0.00483    0.02715
 39 O     0.00604   -0.00566    0.01085
 40 O    -0.00604   -0.00566    0.01085
 41 O    -0.00000    0.01975    0.45307
 42 O    -0.00000    0.00848   -0.09027
 43 Mo   -0.00000    0.11105   -0.04328
 44 Mo    0.00000   -1.09469    2.52311
 45 O    -0.06168    0.32222    0.27549
 46 O     0.06168    0.32222    0.27549
 47 O    -0.00000    0.13383   -0.16158
 48 O     0.00000   -0.00473    0.78425
 49 Mo   -0.00000    0.02227   -3.10312
 50 Mo   -0.00000    0.00443    2.33891
 51 O     2.46610    0.00024   -0.42586
 52 O    -2.46610    0.00024   -0.42586
 53 O    -0.00000    0.01504    2.32818
 54 O    -0.00000    0.00821   -2.99861
 55 Mo    0.00000   -0.03086    0.13231
 56 Mo    0.00000   -0.02915   -0.00701
 57 O     2.60442    0.02584   -0.28211
 58 O    -2.60442    0.02584   -0.28211
 59 O     0.00000   -0.07237    2.43529
 60 O     0.00000   -0.01674    0.00107
 61 Mo   -0.00000    0.15023   -0.07921
 62 Mo    0.00000   -0.00430   -0.02474
 63 O    -0.00143    0.00525    0.02345
 64 O     0.00143    0.00525    0.02345
 65 O     0.00000   -0.04866   -0.00366
 66 O    -0.00000    0.02236    0.01129
 67 Mo    0.00000   -0.19229    0.12309
 68 Mo    0.00000   -0.05750    0.16275
 69 O    -0.13549   -0.33897    0.47915
 70 O     0.13549   -0.33897    0.47915
 71 O    -0.00000    0.08441   -0.14682
 72 N     0.00000   -0.76272    0.00898
 73 N     0.00000   -0.58930    0.06975
 74 O    -0.00000    2.38406   -4.71604

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.384594   24.601909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.970098   25.594132    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.679799   25.216655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:11  -3.44   +inf  -633.644539    4      1      
iter:   2  18:52:39  -2.93  -2.74  -634.884882    3      1      
iter:   3  18:55:06  -3.30  -2.03  -633.624531    4      1      
iter:   4  18:57:34  -3.72  -2.81  -633.584081    3      1      
iter:   5  19:00:00  -4.42  -3.57  -633.582001    3      1      
iter:   6  19:02:26  -4.56  -3.63  -633.581537    3      1      
iter:   7  19:04:51  -4.21  -3.87  -633.579947    3      1      
iter:   8  19:07:15  -4.56  -3.77  -633.580032    3      1      
iter:   9  19:09:40  -4.85  -4.27  -633.580284    2      1      
iter:  10  19:12:06  -5.14  -4.23  -633.579974    3      1      
iter:  11  19:14:31  -5.33  -4.21  -633.580505    2      1      
iter:  12  19:16:58  -5.60  -4.23  -633.579968    2      1      
iter:  13  19:19:24  -5.71  -4.31  -633.580229    2      1      
iter:  14  19:21:51  -5.66  -4.52  -633.579989    2      1      
iter:  15  19:24:18  -5.69  -4.33  -633.580071    2      1      
iter:  16  19:26:44  -5.82  -4.70  -633.580135    2      1      
iter:  17  19:29:09  -6.06  -4.82  -633.580120    2      1      
iter:  18  19:31:33  -6.28  -4.98  -633.580172    2      1      
iter:  19  19:33:56  -6.43  -5.12  -633.580134    2      1      
iter:  20  19:36:19  -6.63  -5.07  -633.580157    2      1      
iter:  21  19:38:42  -7.02  -5.18  -633.580130    2      1      
iter:  22  19:40:54  -7.31  -5.04  -633.580128    2      1      
iter:  23  19:43:04  -7.51  -5.21  -633.580149    2      1      

Converged after 23 iterations.

Dipole moment: (-59.246650, -42.536987, -0.848057) |e|*Ang

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

Kinetic:       +196.387356
Potential:     -408.489308
External:        +0.000000
XC:            -433.864969
Entropy (-ST):   -1.312332
Local:          +13.042938
--------------------------
Free energy:   -634.236315
Extrapolated:  -633.580149

Fermi level: -5.67336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54411    0.04787
  0   319     -5.51453    0.03770
  0   320     -5.50372    0.03443
  0   321     -5.46944    0.02559

  1   318     -5.78529    0.33505
  1   319     -5.76803    0.32020
  1   320     -5.71868    0.27173
  1   321     -5.68670    0.23703



Forces in eV/Ang:
  0 O    -0.00000    0.00683    0.79276
  1 Mo    0.00000   -0.00927   -3.07983
  2 Mo    0.00000   -0.00192    2.34694
  3 O     2.46710    0.00075   -0.42341
  4 O    -2.46710    0.00075   -0.42341
  5 O     0.00000   -0.01781    2.33545
  6 O    -0.00000    0.00256   -3.02541
  7 Mo    0.00000   -0.18089   -0.17101
  8 Mo   -0.00000    0.05966   -0.14843
  9 O     2.62679    0.01686   -0.24950
 10 O    -2.62679    0.01686   -0.24950
 11 O     0.00000   -0.03910    2.20041
 12 O    -0.00000    0.02674    0.00990
 13 Mo    0.00000   -0.06825   -0.03320
 14 Mo   -0.00000    0.01911   -0.01429
 15 O    -0.00148    0.00518    0.00429
 16 O     0.00148    0.00518    0.00429
 17 O    -0.00000    0.16253   -0.29269
 18 O    -0.00000    0.00811    0.00498
 19 Mo   -0.00000    0.02233    0.40655
 20 Mo    0.00000   -0.01323    0.59471
 21 O    -0.28166   -0.00902   -0.11002
 22 O     0.28166   -0.00902   -0.11002
 23 O     0.00000   -0.18751   -0.26040
 24 O     0.00000   -0.00197    0.79472
 25 Mo    0.00000   -0.02089   -3.11660
 26 Mo    0.00000   -0.00228    2.35683
 27 O     2.47213   -0.00109   -0.42390
 28 O    -2.47213   -0.00109   -0.42390
 29 O    -0.00000    0.01207    2.31995
 30 O     0.00000   -0.01801   -3.00561
 31 Mo   -0.00000    0.26000   -0.08636
 32 Mo    0.00000   -0.00681    0.05822
 33 O     2.61235   -0.03049   -0.26668
 34 O    -2.61235   -0.03049   -0.26668
 35 O    -0.00000    0.03055    2.21148
 36 O     0.00000   -0.00494    0.02818
 37 Mo    0.00000   -0.08973   -0.03791
 38 Mo    0.00000   -0.00473    0.02834
 39 O     0.00614   -0.00565    0.01073
 40 O    -0.00614   -0.00565    0.01073
 41 O    -0.00000    0.01966    0.45549
 42 O    -0.00000    0.00904   -0.09138
 43 Mo   -0.00000    0.11103   -0.04273
 44 Mo    0.00000   -1.10075    2.48844
 45 O    -0.05861    0.32662    0.27444
 46 O     0.05861    0.32662    0.27444
 47 O    -0.00000    0.13451   -0.16123
 48 O     0.00000   -0.00475    0.78429
 49 Mo   -0.00000    0.02229   -3.10326
 50 Mo   -0.00000    0.00441    2.33866
 51 O     2.46625    0.00024   -0.42592
 52 O    -2.46625    0.00024   -0.42592
 53 O    -0.00000    0.01502    2.32815
 54 O    -0.00000    0.00823   -2.99859
 55 Mo    0.00000   -0.03087    0.13257
 56 Mo    0.00000   -0.02918   -0.00674
 57 O     2.60458    0.02585   -0.28200
 58 O    -2.60458    0.02585   -0.28200
 59 O     0.00000   -0.07231    2.43532
 60 O     0.00000   -0.01684    0.00137
 61 Mo   -0.00000    0.15118   -0.08024
 62 Mo    0.00000   -0.00438   -0.02463
 63 O    -0.00133    0.00522    0.02378
 64 O     0.00133    0.00522    0.02378
 65 O     0.00000   -0.05019   -0.00362
 66 O    -0.00000    0.02222    0.01181
 67 Mo    0.00000   -0.19146    0.12312
 68 Mo    0.00000   -0.05888    0.16282
 69 O    -0.13501   -0.33997    0.48191
 70 O     0.13501   -0.33997    0.48191
 71 O    -0.00000    0.08423   -0.14770
 72 N     0.00000   -0.48294    0.47648
 73 N     0.00000   -0.79648   -0.46475
 74 O    -0.00000    2.32525   -4.66762

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.385837   24.603580    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.969449   25.592387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.677913   25.216055    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:48:38  -3.96   +inf  -633.590519    3      1      
iter:   2  19:51:06  -3.82  -3.18  -633.709702    3      1      
iter:   3  19:53:34  -4.03  -2.56  -633.588894    3      1      
iter:   4  19:56:03  -4.46  -2.98  -633.583667    3      1      
iter:   5  19:58:32  -5.05  -3.51  -633.580751    3      1      
iter:   6  20:01:01  -4.94  -3.89  -633.578951    3      1      
iter:   7  20:03:30  -4.82  -3.88  -633.580631    2      1      
iter:   8  20:06:01  -4.92  -3.76  -633.579675    2      1      
iter:   9  20:08:32  -5.36  -4.33  -633.579660    2      1      
iter:  10  20:11:03  -5.72  -4.46  -633.579550    2      1      
iter:  11  20:13:33  -6.00  -4.49  -633.579473    2      1      
iter:  12  20:16:04  -6.17  -4.47  -633.579743    2      1      
iter:  13  20:18:35  -6.32  -4.52  -633.579382    2      1      
iter:  14  20:21:06  -6.07  -4.43  -633.579507    2      1      
iter:  15  20:23:37  -6.32  -5.09  -633.579558    2      1      
iter:  16  20:26:06  -6.56  -4.99  -633.579522    2      1      
iter:  17  20:28:34  -6.66  -5.29  -633.579539    2      1      
iter:  18  20:30:44  -6.75  -5.22  -633.579564    2      1      
iter:  19  20:32:53  -6.94  -5.20  -633.579516    2      1      
iter:  20  20:35:03  -7.06  -5.34  -633.579531    2      1      
iter:  21  20:37:13  -7.27  -5.55  -633.579537    2      1      
iter:  22  20:39:22  -7.63  -5.57  -633.579544    2      1      

Converged after 22 iterations.

Dipole moment: (-59.246601, -42.539177, -0.845310) |e|*Ang

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

Kinetic:       +196.958010
Potential:     -408.944564
External:        +0.000000
XC:            -433.982221
Entropy (-ST):   -1.311886
Local:          +13.045174
--------------------------
Free energy:   -634.235487
Extrapolated:  -633.579544

Fermi level: -5.67080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54140    0.04782
  0   319     -5.51199    0.03770
  0   320     -5.50073    0.03430
  0   321     -5.46702    0.02562

  1   318     -5.78275    0.33506
  1   319     -5.76536    0.32010
  1   320     -5.71633    0.27195
  1   321     -5.68423    0.23712



Forces in eV/Ang:
  0 O    -0.00000    0.00682    0.79282
  1 Mo    0.00000   -0.00931   -3.07953
  2 Mo    0.00000   -0.00193    2.34704
  3 O     2.46685    0.00075   -0.42335
  4 O    -2.46685    0.00075   -0.42335
  5 O     0.00000   -0.01780    2.33541
  6 O    -0.00000    0.00255   -3.02537
  7 Mo    0.00000   -0.18092   -0.17147
  8 Mo   -0.00000    0.05968   -0.14900
  9 O     2.62660    0.01690   -0.24961
 10 O    -2.62660    0.01690   -0.24961
 11 O     0.00000   -0.03906    2.20028
 12 O    -0.00000    0.02671    0.00989
 13 Mo    0.00000   -0.06840   -0.03375
 14 Mo   -0.00000    0.01914   -0.01486
 15 O    -0.00157    0.00523    0.00419
 16 O     0.00157    0.00523    0.00419
 17 O    -0.00000    0.16116   -0.28676
 18 O    -0.00000    0.00800    0.00449
 19 Mo   -0.00000    0.02186    0.40337
 20 Mo    0.00000   -0.01534    0.58339
 21 O    -0.28062   -0.00700   -0.10760
 22 O     0.28062   -0.00700   -0.10760
 23 O     0.00000   -0.18688   -0.25833
 24 O     0.00000   -0.00197    0.79474
 25 Mo    0.00000   -0.02084   -3.11630
 26 Mo    0.00000   -0.00228    2.35693
 27 O     2.47188   -0.00109   -0.42385
 28 O    -2.47188   -0.00109   -0.42385
 29 O    -0.00000    0.01206    2.31994
 30 O     0.00000   -0.01799   -3.00559
 31 Mo   -0.00000    0.26000   -0.08687
 32 Mo    0.00000   -0.00680    0.05770
 33 O     2.61216   -0.03052   -0.26680
 34 O    -2.61216   -0.03052   -0.26680
 35 O    -0.00000    0.03055    2.21124
 36 O     0.00000   -0.00490    0.02826
 37 Mo    0.00000   -0.08985   -0.03794
 38 Mo    0.00000   -0.00474    0.02741
 39 O     0.00612   -0.00571    0.01068
 40 O    -0.00612   -0.00571    0.01068
 41 O    -0.00000    0.02033    0.45400
 42 O    -0.00000    0.00874   -0.09071
 43 Mo   -0.00000    0.11139   -0.04389
 44 Mo    0.00000   -1.10533    2.49520
 45 O    -0.06029    0.32417    0.27510
 46 O     0.06029    0.32417    0.27510
 47 O    -0.00000    0.13376   -0.16067
 48 O     0.00000   -0.00474    0.78432
 49 Mo   -0.00000    0.02228   -3.10297
 50 Mo   -0.00000    0.00442    2.33878
 51 O     2.46601    0.00024   -0.42587
 52 O    -2.46601    0.00024   -0.42587
 53 O    -0.00000    0.01503    2.32807
 54 O    -0.00000    0.00822   -2.99858
 55 Mo    0.00000   -0.03086    0.13212
 56 Mo    0.00000   -0.02921   -0.00710
 57 O     2.60441    0.02584   -0.28211
 58 O    -2.60441    0.02584   -0.28211
 59 O     0.00000   -0.07233    2.43508
 60 O     0.00000   -0.01677    0.00120
 61 Mo   -0.00000    0.15124   -0.08042
 62 Mo    0.00000   -0.00437   -0.02491
 63 O    -0.00127    0.00519    0.02361
 64 O     0.00127    0.00519    0.02361
 65 O     0.00000   -0.04963   -0.00396
 66 O    -0.00000    0.02229    0.01182
 67 Mo    0.00000   -0.19182    0.12099
 68 Mo    0.00000   -0.05824    0.16274
 69 O    -0.13462   -0.33961    0.48122
 70 O     0.13462   -0.33961    0.48122
 71 O    -0.00000    0.08499   -0.14653
 72 N     0.00000   -0.67951    0.17344
 73 N     0.00000   -0.64515   -0.13098
 74 O    -0.00000    2.38043   -4.68016

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.385990   24.603919    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.969898   25.592279    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.674724   25.215207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:54  -4.55   +inf  -633.577014    3      1      
iter:   2  20:47:21  -4.16  -3.36  -633.674475    3      1      
iter:   3  20:49:47  -4.50  -2.63  -633.574615    3      1      
iter:   4  20:52:12  -5.09  -3.82  -633.575956    3      1      
iter:   5  20:54:37  -5.69  -4.04  -633.575409    3      1      
iter:   6  20:57:02  -6.02  -4.70  -633.575448    2      1      
iter:   7  20:59:26  -6.05  -4.63  -633.575522    2      1      
iter:   8  21:01:51  -6.21  -4.68  -633.575336    2      1      
iter:   9  21:04:16  -6.62  -4.72  -633.575486    2      1      
iter:  10  21:06:41  -7.02  -4.83  -633.575441    2      1      
iter:  11  21:09:07  -7.03  -5.18  -633.575370    2      1      
iter:  12  21:11:31  -7.40  -5.05  -633.575420    2      1      

Converged after 12 iterations.

Dipole moment: (-59.246613, -42.537862, -0.844808) |e|*Ang

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

Kinetic:       +197.047637
Potential:     -409.005628
External:        +0.000000
XC:            -434.006896
Entropy (-ST):   -1.312138
Local:          +13.045536
--------------------------
Free energy:   -634.231489
Extrapolated:  -633.575420

Fermi level: -5.67022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54093    0.04786
  0   319     -5.51156    0.03775
  0   320     -5.50014    0.03430
  0   321     -5.46641    0.02561

  1   318     -5.78219    0.33508
  1   319     -5.76488    0.32019
  1   320     -5.71554    0.27173
  1   321     -5.68376    0.23725



Forces in eV/Ang:
  0 O    -0.00000    0.00682    0.79266
  1 Mo    0.00000   -0.00929   -3.07931
  2 Mo    0.00000   -0.00193    2.34702
  3 O     2.46711    0.00074   -0.42338
  4 O    -2.46711    0.00074   -0.42338
  5 O     0.00000   -0.01783    2.33536
  6 O    -0.00000    0.00255   -3.02549
  7 Mo    0.00000   -0.18090   -0.17141
  8 Mo   -0.00000    0.05974   -0.14903
  9 O     2.62681    0.01691   -0.24960
 10 O    -2.62681    0.01691   -0.24960
 11 O     0.00000   -0.03908    2.20049
 12 O    -0.00000    0.02678    0.01019
 13 Mo    0.00000   -0.06907   -0.03347
 14 Mo   -0.00000    0.01920   -0.01455
 15 O    -0.00149    0.00530    0.00439
 16 O     0.00149    0.00530    0.00439
 17 O    -0.00000    0.16201   -0.28572
 18 O    -0.00000    0.00800    0.00463
 19 Mo   -0.00000    0.02208    0.40447
 20 Mo    0.00000   -0.01597    0.59192
 21 O    -0.28188   -0.00709   -0.10765
 22 O     0.28188   -0.00709   -0.10765
 23 O     0.00000   -0.18730   -0.25840
 24 O     0.00000   -0.00196    0.79458
 25 Mo    0.00000   -0.02085   -3.11609
 26 Mo    0.00000   -0.00228    2.35694
 27 O     2.47213   -0.00109   -0.42388
 28 O    -2.47213   -0.00109   -0.42388
 29 O    -0.00000    0.01208    2.31993
 30 O     0.00000   -0.01799   -3.00572
 31 Mo   -0.00000    0.26000   -0.08680
 32 Mo    0.00000   -0.00677    0.05764
 33 O     2.61236   -0.03050   -0.26678
 34 O    -2.61236   -0.03050   -0.26678
 35 O    -0.00000    0.03054    2.21140
 36 O     0.00000   -0.00496    0.02855
 37 Mo    0.00000   -0.08988   -0.03715
 38 Mo    0.00000   -0.00467    0.02810
 39 O     0.00619   -0.00581    0.01080
 40 O    -0.00619   -0.00581    0.01080
 41 O    -0.00000    0.02078    0.45387
 42 O    -0.00000    0.00880   -0.09086
 43 Mo   -0.00000    0.11125   -0.04390
 44 Mo    0.00000   -1.11246    2.48120
 45 O    -0.06116    0.32458    0.27433
 46 O     0.06116    0.32458    0.27433
 47 O    -0.00000    0.13423   -0.16022
 48 O     0.00000   -0.00476    0.78417
 49 Mo   -0.00000    0.02227   -3.10275
 50 Mo   -0.00000    0.00442    2.33878
 51 O     2.46626    0.00024   -0.42590
 52 O    -2.46626    0.00024   -0.42590
 53 O    -0.00000    0.01504    2.32798
 54 O    -0.00000    0.00823   -2.99869
 55 Mo    0.00000   -0.03089    0.13215
 56 Mo    0.00000   -0.02926   -0.00707
 57 O     2.60462    0.02583   -0.28211
 58 O    -2.60462    0.02583   -0.28211
 59 O     0.00000   -0.07230    2.43529
 60 O     0.00000   -0.01672    0.00134
 61 Mo   -0.00000    0.15174   -0.08023
 62 Mo    0.00000   -0.00445   -0.02435
 63 O    -0.00123    0.00519    0.02384
 64 O     0.00123    0.00519    0.02384
 65 O     0.00000   -0.04996   -0.00363
 66 O    -0.00000    0.02221    0.01201
 67 Mo    0.00000   -0.19159    0.12011
 68 Mo    0.00000   -0.05805    0.16361
 69 O    -0.13516   -0.34017    0.48288
 70 O     0.13516   -0.34017    0.48288
 71 O    -0.00000    0.08487   -0.14635
 72 N     0.00000   -0.72570    0.12091
 73 N     0.00000   -0.61524   -0.08573
 74 O    -0.00000    2.39664   -4.65555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.385606   24.604316    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.971106   25.592398    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.668533   25.213760    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:23:49  -3.95   +inf  -633.573486    3      1      
iter:   2  21:26:17  -3.89  -3.24  -633.686616    3      1      
iter:   3  21:28:44  -4.16  -2.53  -633.568293    3      1      
iter:   4  21:31:12  -4.63  -3.65  -633.566354    3      1      
iter:   5  21:33:39  -5.11  -4.17  -633.566339    2      1      
iter:   6  21:36:05  -5.37  -4.33  -633.566741    2      1      
iter:   7  21:38:33  -5.43  -4.30  -633.566236    2      1      
iter:   8  21:40:59  -5.83  -4.34  -633.566567    2      1      
iter:   9  21:43:25  -6.31  -4.47  -633.566428    2      1      
iter:  10  21:45:51  -6.12  -4.40  -633.566514    2      1      
iter:  11  21:48:17  -6.47  -4.59  -633.566490    2      1      
iter:  12  21:50:41  -6.63  -4.81  -633.566458    2      1      
iter:  13  21:53:05  -7.18  -4.90  -633.566469    2      1      
iter:  14  21:55:29  -7.33  -4.98  -633.566296    2      1      
iter:  15  21:57:52  -7.55  -4.75  -633.566431    2      1      

Converged after 15 iterations.

Dipole moment: (-59.246607, -42.534472, -0.843557) |e|*Ang

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

Kinetic:       +197.095963
Potential:     -409.020959
External:        +0.000000
XC:            -434.030770
Entropy (-ST):   -1.312777
Local:          +13.045723
--------------------------
Free energy:   -634.222819
Extrapolated:  -633.566431

Fermi level: -5.66913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.53969    0.04780
  0   319     -5.51064    0.03780
  0   320     -5.49942    0.03441
  0   321     -5.46535    0.02562

  1   318     -5.78108    0.33506
  1   319     -5.76366    0.32007
  1   320     -5.71406    0.27132
  1   321     -5.68297    0.23757



Forces in eV/Ang:
  0 O    -0.00000    0.00681    0.79279
  1 Mo    0.00000   -0.00921   -3.07951
  2 Mo    0.00000   -0.00191    2.34699
  3 O     2.46673    0.00074   -0.42344
  4 O    -2.46673    0.00074   -0.42344
  5 O     0.00000   -0.01784    2.33527
  6 O    -0.00000    0.00257   -3.02565
  7 Mo    0.00000   -0.18091   -0.17136
  8 Mo   -0.00000    0.05983   -0.14902
  9 O     2.62655    0.01693   -0.24972
 10 O    -2.62655    0.01693   -0.24972
 11 O     0.00000   -0.03911    2.20028
 12 O    -0.00000    0.02704    0.00994
 13 Mo    0.00000   -0.07075   -0.03514
 14 Mo   -0.00000    0.01937   -0.01538
 15 O    -0.00134    0.00548    0.00434
 16 O     0.00134    0.00548    0.00434
 17 O    -0.00000    0.16441   -0.28519
 18 O    -0.00000    0.00803    0.00490
 19 Mo   -0.00000    0.02234    0.40624
 20 Mo    0.00000   -0.01664    0.61344
 21 O    -0.28420   -0.00721   -0.10962
 22 O     0.28420   -0.00721   -0.10962
 23 O     0.00000   -0.18811   -0.25832
 24 O     0.00000   -0.00197    0.79473
 25 Mo    0.00000   -0.02090   -3.11631
 26 Mo    0.00000   -0.00226    2.35692
 27 O     2.47177   -0.00109   -0.42393
 28 O    -2.47177   -0.00109   -0.42393
 29 O    -0.00000    0.01205    2.31986
 30 O     0.00000   -0.01796   -3.00592
 31 Mo   -0.00000    0.25999   -0.08670
 32 Mo    0.00000   -0.00672    0.05750
 33 O     2.61213   -0.03048   -0.26684
 34 O    -2.61213   -0.03048   -0.26684
 35 O    -0.00000    0.03054    2.21097
 36 O     0.00000   -0.00515    0.02874
 37 Mo    0.00000   -0.08987   -0.03804
 38 Mo    0.00000   -0.00441    0.02734
 39 O     0.00621   -0.00597    0.01062
 40 O    -0.00621   -0.00597    0.01062
 41 O    -0.00000    0.02223    0.45413
 42 O    -0.00000    0.00887   -0.09088
 43 Mo   -0.00000    0.11161   -0.04423
 44 Mo    0.00000   -1.13036    2.44222
 45 O    -0.06115    0.32528    0.27469
 46 O     0.06115    0.32528    0.27469
 47 O    -0.00000    0.13356   -0.15882
 48 O     0.00000   -0.00478    0.78432
 49 Mo   -0.00000    0.02228   -3.10298
 50 Mo   -0.00000    0.00441    2.33874
 51 O     2.46588    0.00024   -0.42597
 52 O    -2.46588    0.00024   -0.42597
 53 O    -0.00000    0.01504    2.32779
 54 O    -0.00000    0.00821   -2.99882
 55 Mo    0.00000   -0.03090    0.13230
 56 Mo    0.00000   -0.02936   -0.00689
 57 O     2.60444    0.02581   -0.28221
 58 O    -2.60444    0.02581   -0.28221
 59 O     0.00000   -0.07229    2.43486
 60 O     0.00000   -0.01669    0.00092
 61 Mo   -0.00000    0.15288   -0.08208
 62 Mo    0.00000   -0.00475   -0.02557
 63 O    -0.00112    0.00509    0.02388
 64 O     0.00112    0.00509    0.02388
 65 O     0.00000   -0.05078   -0.00446
 66 O    -0.00000    0.02226    0.01263
 67 Mo    0.00000   -0.19136    0.11744
 68 Mo    0.00000   -0.05709    0.16373
 69 O    -0.13464   -0.34129    0.48553
 70 O     0.13464   -0.34129    0.48553
 71 O    -0.00000    0.08599   -0.14527
 72 N     0.00000   -0.75102    0.09230
 73 N     0.00000   -0.59817   -0.08909
 74 O    -0.00000    2.42072   -4.59525

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.384973   24.604762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.971113   25.591875    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.669060   25.214330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:28  -5.07   +inf  -633.566867    3      1      
iter:   2  22:05:53  -4.07  -3.31  -633.691295    3      1      
iter:   3  22:08:17  -4.27  -2.58  -633.565704    3      1      
iter:   4  22:10:41  -5.01  -4.40  -633.565692    2      1      
iter:   5  22:13:06  -5.47  -4.70  -633.565574    2      1      
iter:   6  22:15:31  -5.83  -4.57  -633.565801    2      1      
iter:   7  22:17:56  -5.94  -4.50  -633.565574    2      1      
iter:   8  22:20:22  -6.36  -5.05  -633.565631    2      1      
iter:   9  22:22:47  -6.68  -5.21  -633.565633    2      1      
iter:  10  22:25:13  -7.02  -5.34  -633.565654    2      1      
iter:  11  22:27:40  -7.06  -5.11  -633.565614    2      1      
iter:  12  22:30:06  -7.36  -5.05  -633.565617    2      1      
iter:  13  22:32:33  -7.60  -5.48  -633.565653    2      1      

Converged after 13 iterations.

Dipole moment: (-59.246611, -42.535040, -0.843970) |e|*Ang

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

Kinetic:       +197.141455
Potential:     -409.057004
External:        +0.000000
XC:            -434.039454
Entropy (-ST):   -1.312726
Local:          +13.045713
--------------------------
Free energy:   -634.222017
Extrapolated:  -633.565653

Fermi level: -5.66959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54016    0.04781
  0   319     -5.51111    0.03780
  0   320     -5.49984    0.03440
  0   321     -5.46579    0.02562

  1   318     -5.78156    0.33508
  1   319     -5.76415    0.32010
  1   320     -5.71459    0.27139
  1   321     -5.68343    0.23757



Forces in eV/Ang:
  0 O    -0.00000    0.00682    0.79275
  1 Mo    0.00000   -0.00921   -3.07963
  2 Mo    0.00000   -0.00192    2.34693
  3 O     2.46679    0.00074   -0.42340
  4 O    -2.46679    0.00074   -0.42340
  5 O     0.00000   -0.01784    2.33539
  6 O    -0.00000    0.00256   -3.02551
  7 Mo    0.00000   -0.18091   -0.17164
  8 Mo   -0.00000    0.05980   -0.14925
  9 O     2.62673    0.01693   -0.24971
 10 O    -2.62673    0.01693   -0.24971
 11 O     0.00000   -0.03911    2.20064
 12 O    -0.00000    0.02691    0.01029
 13 Mo    0.00000   -0.07058   -0.03464
 14 Mo   -0.00000    0.01939   -0.01509
 15 O    -0.00132    0.00547    0.00433
 16 O     0.00132    0.00547    0.00433
 17 O    -0.00000    0.16461   -0.28420
 18 O    -0.00000    0.00809    0.00466
 19 Mo   -0.00000    0.02244    0.40608
 20 Mo    0.00000   -0.01951    0.61158
 21 O    -0.28426   -0.00685   -0.10863
 22 O     0.28426   -0.00685   -0.10863
 23 O     0.00000   -0.18784   -0.25917
 24 O     0.00000   -0.00196    0.79469
 25 Mo    0.00000   -0.02090   -3.11642
 26 Mo    0.00000   -0.00227    2.35687
 27 O     2.47183   -0.00109   -0.42389
 28 O    -2.47183   -0.00109   -0.42389
 29 O    -0.00000    0.01208    2.32003
 30 O     0.00000   -0.01797   -3.00578
 31 Mo   -0.00000    0.25998   -0.08703
 32 Mo    0.00000   -0.00672    0.05739
 33 O     2.61229   -0.03049   -0.26688
 34 O    -2.61229   -0.03049   -0.26688
 35 O    -0.00000    0.03053    2.21141
 36 O     0.00000   -0.00511    0.02900
 37 Mo    0.00000   -0.08983   -0.03794
 38 Mo    0.00000   -0.00443    0.02780
 39 O     0.00622   -0.00596    0.01073
 40 O    -0.00622   -0.00596    0.01073
 41 O    -0.00000    0.02242    0.45366
 42 O    -0.00000    0.00881   -0.09114
 43 Mo   -0.00000    0.11146   -0.04390
 44 Mo    0.00000   -1.12898    2.44464
 45 O    -0.06193    0.32479    0.27600
 46 O     0.06193    0.32479    0.27600
 47 O    -0.00000    0.13353   -0.15922
 48 O     0.00000   -0.00479    0.78427
 49 Mo   -0.00000    0.02229   -3.10309
 50 Mo   -0.00000    0.00442    2.33870
 51 O     2.46595    0.00023   -0.42593
 52 O    -2.46595    0.00023   -0.42593
 53 O    -0.00000    0.01503    2.32793
 54 O    -0.00000    0.00823   -2.99869
 55 Mo    0.00000   -0.03089    0.13197
 56 Mo    0.00000   -0.02933   -0.00708
 57 O     2.60459    0.02582   -0.28223
 58 O    -2.60459    0.02582   -0.28223
 59 O     0.00000   -0.07228    2.43540
 60 O     0.00000   -0.01652    0.00126
 61 Mo   -0.00000    0.15257   -0.08116
 62 Mo    0.00000   -0.00474   -0.02495
 63 O    -0.00116    0.00509    0.02389
 64 O     0.00116    0.00509    0.02389
 65 O     0.00000   -0.05076   -0.00437
 66 O    -0.00000    0.02219    0.01241
 67 Mo    0.00000   -0.19143    0.11783
 68 Mo    0.00000   -0.05691    0.16345
 69 O    -0.13490   -0.34122    0.48529
 70 O     0.13490   -0.34122    0.48529
 71 O    -0.00000    0.08596   -0.14591
 72 N     0.00000   -0.75434    0.05528
 73 N     0.00000   -0.57155   -0.04470
 74 O    -0.00000    2.42319   -4.60391

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.383047   24.604297    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.972113   25.592430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.669397   25.215310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:49:15  -4.24   +inf  -633.570203    3      1      
iter:   2  22:51:42  -3.84  -3.17  -633.677565    3      1      
iter:   3  22:54:08  -4.07  -2.55  -633.579651    3      1      
iter:   4  22:56:33  -4.54  -3.09  -633.562815    3      1      
iter:   5  22:58:58  -5.23  -3.94  -633.562264    3      1      
iter:   6  23:01:23  -5.39  -4.01  -633.562548    3      1      
iter:   7  23:03:47  -5.13  -4.29  -633.561978    3      1      
iter:   8  23:06:11  -5.48  -4.09  -633.562223    2      1      
iter:   9  23:08:36  -5.80  -4.69  -633.562230    2      1      
iter:  10  23:11:00  -5.95  -4.73  -633.562331    2      1      
iter:  11  23:13:11  -6.02  -4.77  -633.562286    2      1      
iter:  12  23:15:19  -6.13  -4.77  -633.562295    2      1      
iter:  13  23:17:29  -6.29  -5.00  -633.562251    2      1      
iter:  14  23:19:39  -6.59  -5.22  -633.562279    2      1      
iter:  15  23:21:48  -6.82  -5.22  -633.562193    2      1      
iter:  16  23:23:57  -7.10  -4.93  -633.562263    2      1      
iter:  17  23:26:07  -7.40  -5.47  -633.562274    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246654, -42.533197, -0.846436) |e|*Ang

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

Kinetic:       +196.802690
Potential:     -408.781874
External:        +0.000000
XC:            -433.971025
Entropy (-ST):   -1.313263
Local:          +13.044566
--------------------------
Free energy:   -634.218906
Extrapolated:  -633.562274

Fermi level: -5.67186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54247    0.04782
  0   319     -5.51343    0.03782
  0   320     -5.50253    0.03452
  0   321     -5.46801    0.02560

  1   318     -5.78375    0.33501
  1   319     -5.76639    0.32007
  1   320     -5.71667    0.27120
  1   321     -5.68575    0.23762



Forces in eV/Ang:
  0 O    -0.00000    0.00681    0.79293
  1 Mo    0.00000   -0.00916   -3.07954
  2 Mo    0.00000   -0.00191    2.34717
  3 O     2.46688    0.00074   -0.42337
  4 O    -2.46688    0.00074   -0.42337
  5 O     0.00000   -0.01782    2.33540
  6 O    -0.00000    0.00258   -3.02538
  7 Mo    0.00000   -0.18091   -0.17126
  8 Mo   -0.00000    0.05977   -0.14892
  9 O     2.62662    0.01692   -0.24972
 10 O    -2.62662    0.01692   -0.24972
 11 O     0.00000   -0.03914    2.20034
 12 O    -0.00000    0.02700    0.00990
 13 Mo    0.00000   -0.07102   -0.03495
 14 Mo   -0.00000    0.01936   -0.01519
 15 O    -0.00129    0.00553    0.00430
 16 O     0.00129    0.00553    0.00430
 17 O    -0.00000    0.16725   -0.28798
 18 O    -0.00000    0.00815    0.00496
 19 Mo   -0.00000    0.02235    0.40775
 20 Mo    0.00000   -0.02202    0.62153
 21 O    -0.28539   -0.00765   -0.11111
 22 O     0.28539   -0.00765   -0.11111
 23 O     0.00000   -0.18849   -0.26025
 24 O     0.00000   -0.00196    0.79490
 25 Mo    0.00000   -0.02097   -3.11633
 26 Mo    0.00000   -0.00226    2.35710
 27 O     2.47191   -0.00109   -0.42386
 28 O    -2.47191   -0.00109   -0.42386
 29 O    -0.00000    0.01208    2.31995
 30 O     0.00000   -0.01797   -3.00562
 31 Mo   -0.00000    0.26000   -0.08658
 32 Mo    0.00000   -0.00670    0.05772
 33 O     2.61217   -0.03047   -0.26687
 34 O    -2.61217   -0.03047   -0.26687
 35 O    -0.00000    0.03054    2.21109
 36 O     0.00000   -0.00519    0.02863
 37 Mo    0.00000   -0.08969   -0.03881
 38 Mo    0.00000   -0.00436    0.02788
 39 O     0.00623   -0.00603    0.01067
 40 O    -0.00623   -0.00603    0.01067
 41 O    -0.00000    0.02243    0.45467
 42 O    -0.00000    0.00891   -0.09143
 43 Mo   -0.00000    0.11167   -0.04428
 44 Mo    0.00000   -1.12839    2.42712
 45 O    -0.06180    0.32590    0.27653
 46 O     0.06180    0.32590    0.27653
 47 O    -0.00000    0.13378   -0.15972
 48 O     0.00000   -0.00479    0.78447
 49 Mo   -0.00000    0.02231   -3.10302
 50 Mo   -0.00000    0.00441    2.33892
 51 O     2.46603    0.00023   -0.42591
 52 O    -2.46603    0.00023   -0.42591
 53 O    -0.00000    0.01501    2.32791
 54 O    -0.00000    0.00823   -2.99852
 55 Mo    0.00000   -0.03091    0.13238
 56 Mo    0.00000   -0.02932   -0.00680
 57 O     2.60447    0.02582   -0.28224
 58 O    -2.60447    0.02582   -0.28224
 59 O     0.00000   -0.07228    2.43504
 60 O     0.00000   -0.01643    0.00096
 61 Mo   -0.00000    0.15252   -0.08145
 62 Mo    0.00000   -0.00475   -0.02531
 63 O    -0.00115    0.00509    0.02388
 64 O     0.00115    0.00509    0.02388
 65 O     0.00000   -0.05117   -0.00489
 66 O    -0.00000    0.02233    0.01257
 67 Mo    0.00000   -0.19139    0.11774
 68 Mo    0.00000   -0.05653    0.16342
 69 O    -0.13498   -0.34166    0.48605
 70 O     0.13498   -0.34166    0.48605
 71 O    -0.00000    0.08592   -0.14676
 72 N     0.00000   -0.63346    0.21365
 73 N     0.00000   -0.65612   -0.22196
 74 O    -0.00000    2.37591   -4.59195

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.381831   24.605087    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.972906   25.591753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.667417   25.215835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:42  -4.57   +inf  -633.555153    3      1      
iter:   2  23:34:13  -4.65  -3.67  -633.581732    3      1      
iter:   3  23:36:43  -4.90  -2.95  -633.555254    3      1      
iter:   4  23:39:13  -5.40  -4.29  -633.555673    2      1      
iter:   5  23:41:42  -5.76  -4.35  -633.555447    2      1      
iter:   6  23:44:10  -6.00  -4.61  -633.555738    2      1      
iter:   7  23:46:37  -5.96  -4.38  -633.555468    2      1      
iter:   8  23:49:03  -6.34  -4.91  -633.555580    2      1      
iter:   9  23:51:29  -6.69  -4.92  -633.555510    2      1      
iter:  10  23:53:54  -6.92  -4.91  -633.555496    2      1      
iter:  11  23:56:18  -6.98  -4.78  -633.555536    2      1      
iter:  12  23:58:30  -7.43  -5.03  -633.555511    2      1      

Converged after 12 iterations.

Dipole moment: (-59.246655, -42.532181, -0.847343) |e|*Ang

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

Kinetic:       +196.869037
Potential:     -408.826710
External:        +0.000000
XC:            -433.987305
Entropy (-ST):   -1.313704
Local:          +13.046319
--------------------------
Free energy:   -634.212363
Extrapolated:  -633.555511

Fermi level: -5.67262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54340    0.04789
  0   319     -5.51435    0.03787
  0   320     -5.50338    0.03455
  0   321     -5.46874    0.02560

  1   318     -5.78446    0.33497
  1   319     -5.76721    0.32013
  1   320     -5.71725    0.27100
  1   321     -5.68665    0.23779



Forces in eV/Ang:
  0 O    -0.00000    0.00681    0.79266
  1 Mo    0.00000   -0.00911   -3.07932
  2 Mo    0.00000   -0.00191    2.34739
  3 O     2.46724    0.00074   -0.42323
  4 O    -2.46724    0.00074   -0.42323
  5 O     0.00000   -0.01784    2.33573
  6 O    -0.00000    0.00257   -3.02518
  7 Mo    0.00000   -0.18091   -0.17120
  8 Mo   -0.00000    0.05977   -0.14878
  9 O     2.62675    0.01693   -0.24958
 10 O    -2.62675    0.01693   -0.24958
 11 O     0.00000   -0.03917    2.20036
 12 O    -0.00000    0.02701    0.01000
 13 Mo    0.00000   -0.07173   -0.03474
 14 Mo   -0.00000    0.01940   -0.01508
 15 O    -0.00131    0.00561    0.00443
 16 O     0.00131    0.00561    0.00443
 17 O    -0.00000    0.16883   -0.28686
 18 O    -0.00000    0.00816    0.00476
 19 Mo   -0.00000    0.02276    0.40905
 20 Mo    0.00000   -0.02687    0.63117
 21 O    -0.28677   -0.00732   -0.11079
 22 O     0.28677   -0.00732   -0.11079
 23 O     0.00000   -0.18878   -0.26114
 24 O     0.00000   -0.00195    0.79464
 25 Mo    0.00000   -0.02101   -3.11611
 26 Mo    0.00000   -0.00225    2.35733
 27 O     2.47228   -0.00110   -0.42372
 28 O    -2.47228   -0.00110   -0.42372
 29 O    -0.00000    0.01210    2.32028
 30 O     0.00000   -0.01800   -3.00541
 31 Mo   -0.00000    0.25999   -0.08651
 32 Mo    0.00000   -0.00667    0.05792
 33 O     2.61227   -0.03046   -0.26675
 34 O    -2.61227   -0.03046   -0.26675
 35 O    -0.00000    0.03051    2.21109
 36 O     0.00000   -0.00522    0.02874
 37 Mo    0.00000   -0.08971   -0.03867
 38 Mo    0.00000   -0.00425    0.02840
 39 O     0.00620   -0.00616    0.01077
 40 O    -0.00620   -0.00616    0.01077
 41 O    -0.00000    0.02304    0.45456
 42 O    -0.00000    0.00884   -0.09186
 43 Mo   -0.00000    0.11134   -0.04412
 44 Mo    0.00000   -1.13038    2.41082
 45 O    -0.06379    0.32597    0.27810
 46 O     0.06379    0.32597    0.27810
 47 O    -0.00000    0.13379   -0.15927
 48 O     0.00000   -0.00481    0.78421
 49 Mo   -0.00000    0.02231   -3.10281
 50 Mo   -0.00000    0.00441    2.33915
 51 O     2.46640    0.00023   -0.42577
 52 O    -2.46640    0.00023   -0.42577
 53 O    -0.00000    0.01501    2.32818
 54 O    -0.00000    0.00829   -2.99831
 55 Mo    0.00000   -0.03093    0.13245
 56 Mo    0.00000   -0.02933   -0.00661
 57 O     2.60459    0.02582   -0.28211
 58 O    -2.60459    0.02582   -0.28211
 59 O     0.00000   -0.07224    2.43516
 60 O     0.00000   -0.01622    0.00095
 61 Mo   -0.00000    0.15260   -0.08091
 62 Mo    0.00000   -0.00481   -0.02484
 63 O    -0.00127    0.00511    0.02391
 64 O     0.00127    0.00511    0.02391
 65 O     0.00000   -0.05143   -0.00503
 66 O    -0.00000    0.02240    0.01244
 67 Mo    0.00000   -0.19139    0.11763
 68 Mo    0.00000   -0.05643    0.16387
 69 O    -0.13524   -0.34213    0.48756
 70 O     0.13524   -0.34213    0.48756
 71 O    -0.00000    0.08602   -0.14662
 72 N     0.00000   -0.64783    0.17493
 73 N     0.00000   -0.62782   -0.16779
 74 O    -0.00000    2.36815   -4.57247

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.377761   24.607617    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.975628   25.590447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.661528   25.218010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:09  -3.59   +inf  -633.547882    3      1      
iter:   2  00:07:35  -3.49  -3.06  -633.854338    3      1      
iter:   3  00:10:00  -3.81  -2.32  -633.535535    3      1      
iter:   4  00:12:24  -4.32  -3.53  -633.533161    3      1      
iter:   5  00:14:48  -4.71  -4.14  -633.532679    2      1      
iter:   6  00:17:14  -4.86  -4.04  -633.532763    2      1      
iter:   7  00:19:39  -5.11  -4.19  -633.532674    2      1      
iter:   8  00:22:05  -5.29  -4.52  -633.532673    2      1      
iter:   9  00:24:31  -5.63  -4.53  -633.533023    2      1      
iter:  10  00:26:56  -5.91  -4.33  -633.532338    2      1      
iter:  11  00:29:22  -6.06  -4.18  -633.532791    2      1      
iter:  12  00:31:49  -6.42  -4.61  -633.532702    2      1      
iter:  13  00:34:16  -6.66  -4.88  -633.532673    2      1      
iter:  14  00:36:42  -6.83  -4.99  -633.532704    2      1      
iter:  15  00:38:53  -7.12  -5.15  -633.532666    2      1      
iter:  16  00:41:03  -7.39  -5.05  -633.532723    2      1      
iter:  17  00:43:13  -7.58  -5.29  -633.532685    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246690, -42.528568, -0.850321) |e|*Ang

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

Kinetic:       +196.933457
Potential:     -408.846126
External:        +0.000000
XC:            -434.008376
Entropy (-ST):   -1.315042
Local:          +13.045881
--------------------------
Free energy:   -634.190206
Extrapolated:  -633.532685

Fermi level: -5.67541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54617    0.04788
  0   319     -5.51755    0.03800
  0   320     -5.50684    0.03474
  0   321     -5.47151    0.02559

  1   318     -5.78716    0.33490
  1   319     -5.76994    0.32007
  1   320     -5.71956    0.27049
  1   321     -5.68996    0.23836



Forces in eV/Ang:
  0 O    -0.00000    0.00680    0.79285
  1 Mo    0.00000   -0.00896   -3.07922
  2 Mo    0.00000   -0.00189    2.34756
  3 O     2.46726    0.00073   -0.42314
  4 O    -2.46726    0.00073   -0.42314
  5 O     0.00000   -0.01784    2.33592
  6 O    -0.00000    0.00261   -3.02522
  7 Mo    0.00000   -0.18089   -0.17108
  8 Mo   -0.00000    0.05977   -0.14856
  9 O     2.62683    0.01697   -0.24948
 10 O    -2.62683    0.01697   -0.24948
 11 O     0.00000   -0.03923    2.20053
 12 O    -0.00000    0.02720    0.00993
 13 Mo    0.00000   -0.07448   -0.03603
 14 Mo   -0.00000    0.01963   -0.01553
 15 O    -0.00118    0.00594    0.00473
 16 O     0.00118    0.00594    0.00473
 17 O    -0.00000    0.17558   -0.28409
 18 O    -0.00000    0.00838    0.00509
 19 Mo   -0.00000    0.02294    0.41269
 20 Mo    0.00000   -0.04162    0.66236
 21 O    -0.29140   -0.00630   -0.11207
 22 O     0.29140   -0.00630   -0.11207
 23 O     0.00000   -0.18987   -0.26394
 24 O     0.00000   -0.00191    0.79488
 25 Mo    0.00000   -0.02116   -3.11603
 26 Mo    0.00000   -0.00222    2.35752
 27 O     2.47230   -0.00109   -0.42363
 28 O    -2.47230   -0.00109   -0.42363
 29 O    -0.00000    0.01212    2.32036
 30 O     0.00000   -0.01800   -3.00549
 31 Mo   -0.00000    0.25998   -0.08628
 32 Mo    0.00000   -0.00658    0.05825
 33 O     2.61231   -0.03042   -0.26664
 34 O    -2.61231   -0.03042   -0.26664
 35 O    -0.00000    0.03045    2.21115
 36 O     0.00000   -0.00544    0.02891
 37 Mo    0.00000   -0.08950   -0.04052
 38 Mo    0.00000   -0.00382    0.02853
 39 O     0.00629   -0.00654    0.01113
 40 O    -0.00629   -0.00654    0.01113
 41 O    -0.00000    0.02539    0.45454
 42 O    -0.00000    0.00871   -0.09224
 43 Mo   -0.00000    0.11157   -0.04439
 44 Mo    0.00000   -1.14079    2.34384
 45 O    -0.06799    0.32656    0.28260
 46 O     0.06799    0.32656    0.28260
 47 O    -0.00000    0.13328   -0.15940
 48 O     0.00000   -0.00486    0.78444
 49 Mo   -0.00000    0.02234   -3.10278
 50 Mo   -0.00000    0.00439    2.33932
 51 O     2.46640    0.00021   -0.42569
 52 O    -2.46640    0.00021   -0.42569
 53 O    -0.00000    0.01498    2.32814
 54 O    -0.00000    0.00832   -2.99829
 55 Mo    0.00000   -0.03099    0.13268
 56 Mo    0.00000   -0.02936   -0.00609
 57 O     2.60465    0.02580   -0.28203
 58 O    -2.60465    0.02580   -0.28203
 59 O     0.00000   -0.07215    2.43531
 60 O     0.00000   -0.01563    0.00063
 61 Mo   -0.00000    0.15293   -0.08092
 62 Mo    0.00000   -0.00525   -0.02521
 63 O    -0.00123    0.00504    0.02428
 64 O     0.00123    0.00504    0.02428
 65 O     0.00000   -0.05241   -0.00659
 66 O    -0.00000    0.02262    0.01298
 67 Mo    0.00000   -0.19140    0.11530
 68 Mo    0.00000   -0.05363    0.16490
 69 O    -0.13573   -0.34387    0.49133
 70 O     0.13573   -0.34387    0.49133
 71 O    -0.00000    0.08720   -0.14775
 72 N     0.00000   -0.65165    0.09467
 73 N     0.00000   -0.56467   -0.08542
 74 O    -0.00000    2.32457   -4.49658

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.375339   24.609171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.977471   25.589979    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.658353   25.219861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:48:44  -3.99   +inf  -633.534501    3      1      
iter:   2  00:51:13  -3.49  -3.04  -633.892357    3      1      
iter:   3  00:53:42  -3.82  -2.29  -633.521145    3      1      
iter:   4  00:56:10  -4.37  -3.46  -633.517863    3      1      
iter:   5  00:58:39  -4.86  -4.10  -633.517340    2      1      
iter:   6  01:01:07  -5.10  -4.19  -633.517310    2      1      
iter:   7  01:03:36  -5.23  -4.51  -633.517296    2      1      
iter:   8  01:06:05  -5.59  -4.62  -633.517323    2      1      
iter:   9  01:08:35  -5.91  -4.71  -633.517535    2      1      
iter:  10  01:11:06  -6.15  -4.53  -633.517032    2      1      
iter:  11  01:13:35  -6.27  -4.28  -633.517526    2      1      
iter:  12  01:16:03  -6.63  -4.40  -633.517334    2      1      
iter:  13  01:18:15  -6.96  -5.01  -633.517318    2      1      
iter:  14  01:20:27  -7.11  -5.11  -633.517311    2      1      
iter:  15  01:22:38  -7.23  -5.12  -633.517304    2      1      
iter:  16  01:24:48  -7.47  -5.20  -633.517371    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246721, -42.526241, -0.852429) |e|*Ang

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

Kinetic:       +196.895772
Potential:     -408.796012
External:        +0.000000
XC:            -434.006196
Entropy (-ST):   -1.315862
Local:          +13.046996
--------------------------
Free energy:   -634.175301
Extrapolated:  -633.517371

Fermi level: -5.67777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.54827    0.04778
  0   319     -5.52012    0.03807
  0   320     -5.50980    0.03492
  0   321     -5.47389    0.02560

  1   318     -5.78954    0.33492
  1   319     -5.77217    0.31995
  1   320     -5.72163    0.27019
  1   321     -5.69269    0.23877



Forces in eV/Ang:
  0 O    -0.00000    0.00680    0.79307
  1 Mo    0.00000   -0.00885   -3.08013
  2 Mo    0.00000   -0.00190    2.34657
  3 O     2.46641    0.00073   -0.42355
  4 O    -2.46641    0.00073   -0.42355
  5 O     0.00000   -0.01783    2.33560
  6 O    -0.00000    0.00262   -3.02607
  7 Mo    0.00000   -0.18091   -0.17148
  8 Mo   -0.00000    0.05976   -0.14887
  9 O     2.62686    0.01700   -0.24975
 10 O    -2.62686    0.01700   -0.24975
 11 O     0.00000   -0.03925    2.20063
 12 O    -0.00000    0.02737    0.00979
 13 Mo    0.00000   -0.07624   -0.03703
 14 Mo   -0.00000    0.01978   -0.01608
 15 O    -0.00092    0.00617    0.00479
 16 O     0.00092    0.00617    0.00479
 17 O    -0.00000    0.17983   -0.28338
 18 O    -0.00000    0.00851    0.00543
 19 Mo   -0.00000    0.02306    0.41558
 20 Mo    0.00000   -0.04984    0.68309
 21 O    -0.29381   -0.00572   -0.11330
 22 O     0.29381   -0.00572   -0.11330
 23 O     0.00000   -0.19067   -0.26485
 24 O     0.00000   -0.00190    0.79513
 25 Mo    0.00000   -0.02127   -3.11696
 26 Mo    0.00000   -0.00221    2.35653
 27 O     2.47147   -0.00110   -0.42404
 28 O    -2.47147   -0.00110   -0.42404
 29 O    -0.00000    0.01211    2.31998
 30 O     0.00000   -0.01796   -3.00635
 31 Mo   -0.00000    0.25998   -0.08660
 32 Mo    0.00000   -0.00653    0.05804
 33 O     2.61232   -0.03039   -0.26689
 34 O    -2.61232   -0.03039   -0.26689
 35 O    -0.00000    0.03044    2.21115
 36 O     0.00000   -0.00561    0.02896
 37 Mo    0.00000   -0.08955   -0.04205
 38 Mo    0.00000   -0.00350    0.02805
 39 O     0.00651   -0.00676    0.01123
 40 O    -0.00651   -0.00676    0.01123
 41 O    -0.00000    0.02678    0.45458
 42 O    -0.00000    0.00867   -0.09223
 43 Mo   -0.00000    0.11172   -0.04415
 44 Mo    0.00000   -1.14480    2.30339
 45 O    -0.07051    0.32676    0.28627
 46 O     0.07051    0.32676    0.28627
 47 O    -0.00000    0.13304   -0.15877
 48 O     0.00000   -0.00489    0.78470
 49 Mo   -0.00000    0.02238   -3.10373
 50 Mo   -0.00000    0.00441    2.33833
 51 O     2.46558    0.00022   -0.42611
 52 O    -2.46558    0.00022   -0.42611
 53 O    -0.00000    0.01496    2.32769
 54 O    -0.00000    0.00831   -2.99911
 55 Mo    0.00000   -0.03102    0.13241
 56 Mo    0.00000   -0.02938   -0.00621
 57 O     2.60466    0.02579   -0.28232
 58 O    -2.60466    0.02579   -0.28232
 59 O     0.00000   -0.07211    2.43532
 60 O     0.00000   -0.01524    0.00040
 61 Mo   -0.00000    0.15335   -0.08152
 62 Mo    0.00000   -0.00561   -0.02588
 63 O    -0.00106    0.00495    0.02442
 64 O     0.00106    0.00495    0.02442
 65 O     0.00000   -0.05278   -0.00785
 66 O    -0.00000    0.02282    0.01336
 67 Mo    0.00000   -0.19169    0.11494
 68 Mo    0.00000   -0.05289    0.16687
 69 O    -0.13559   -0.34457    0.49443
 70 O     0.13559   -0.34457    0.49443
 71 O    -0.00000    0.08787   -0.14748
 72 N     0.00000   -0.64157    0.07933
 73 N     0.00000   -0.54537   -0.06196
 74 O    -0.00000    2.29181   -4.44939

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.372987   24.610707    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.979624   25.590034    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.654993   25.222130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:30:17  -3.93   +inf  -633.499238    3      1      
iter:   2  01:32:43  -4.16  -3.36  -633.509405    3      1      
iter:   3  01:35:08  -4.51  -3.18  -633.502805    3      1      
iter:   4  01:37:33  -4.83  -3.48  -633.499145    2      1      
iter:   5  01:39:57  -5.08  -3.92  -633.499453    2      1      
iter:   6  01:42:21  -5.33  -4.18  -633.499731    2      1      
iter:   7  01:44:46  -5.23  -4.33  -633.499186    2      1      
iter:   8  01:47:11  -5.75  -4.16  -633.499598    2      1      
iter:   9  01:49:36  -5.98  -4.49  -633.499479    2      1      
iter:  10  01:52:01  -6.23  -4.43  -633.499489    2      1      
iter:  11  01:54:27  -6.24  -4.59  -633.499557    2      1      
iter:  12  01:56:53  -6.35  -4.55  -633.499530    2      1      
iter:  13  01:59:18  -6.70  -4.82  -633.499514    2      1      
iter:  14  02:01:28  -6.98  -5.03  -633.499456    2      1      
iter:  15  02:03:38  -7.25  -5.17  -633.499544    2      1      
iter:  16  02:05:47  -7.51  -5.00  -633.499438    2      1      

Converged after 16 iterations.

Dipole moment: (-59.246757, -42.523015, -0.855747) |e|*Ang

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

Kinetic:       +196.788600
Potential:     -408.686950
External:        +0.000000
XC:            -433.989059
Entropy (-ST):   -1.317177
Local:          +13.046560
--------------------------
Free energy:   -634.158027
Extrapolated:  -633.499438

Fermi level: -5.68059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.55145    0.04792
  0   319     -5.52333    0.03819
  0   320     -5.51316    0.03508
  0   321     -5.47664    0.02558

  1   318     -5.79222    0.33480
  1   319     -5.77510    0.32005
  1   320     -5.72398    0.26968
  1   321     -5.69589    0.23918



Forces in eV/Ang:
  0 O    -0.00000    0.00679    0.79288
  1 Mo    0.00000   -0.00874   -3.07942
  2 Mo    0.00000   -0.00190    2.34748
  3 O     2.46724    0.00073   -0.42315
  4 O    -2.46724    0.00073   -0.42315
  5 O     0.00000   -0.01787    2.33626
  6 O    -0.00000    0.00262   -3.02520
  7 Mo    0.00000   -0.18094   -0.17065
  8 Mo   -0.00000    0.05976   -0.14837
  9 O     2.62701    0.01701   -0.24938
 10 O    -2.62701    0.01701   -0.24938
 11 O     0.00000   -0.03933    2.20071
 12 O    -0.00000    0.02749    0.00981
 13 Mo    0.00000   -0.07831   -0.03705
 14 Mo   -0.00000    0.01986   -0.01621
 15 O    -0.00098    0.00634    0.00490
 16 O     0.00098    0.00634    0.00490
 17 O    -0.00000    0.18428   -0.28219
 18 O    -0.00000    0.00866    0.00524
 19 Mo   -0.00000    0.02357    0.41878
 20 Mo    0.00000   -0.05676    0.71023
 21 O    -0.29727   -0.00555   -0.11504
 22 O     0.29727   -0.00555   -0.11504
 23 O     0.00000   -0.19168   -0.26683
 24 O     0.00000   -0.00188    0.79499
 25 Mo    0.00000   -0.02137   -3.11625
 26 Mo    0.00000   -0.00218    2.35746
 27 O     2.47231   -0.00111   -0.42364
 28 O    -2.47231   -0.00111   -0.42364
 29 O    -0.00000    0.01214    2.32061
 30 O     0.00000   -0.01803   -3.00544
 31 Mo   -0.00000    0.26002   -0.08573
 32 Mo    0.00000   -0.00649    0.05862
 33 O     2.61242   -0.03035   -0.26653
 34 O    -2.61242   -0.03035   -0.26653
 35 O    -0.00000    0.03040    2.21118
 36 O     0.00000   -0.00581    0.02914
 37 Mo    0.00000   -0.08949   -0.04214
 38 Mo    0.00000   -0.00329    0.02880
 39 O     0.00642   -0.00707    0.01124
 40 O    -0.00642   -0.00707    0.01124
 41 O    -0.00000    0.02811    0.45504
 42 O    -0.00000    0.00865   -0.09323
 43 Mo   -0.00000    0.11137   -0.04447
 44 Mo    0.00000   -1.14718    2.25537
 45 O    -0.07374    0.32810    0.28910
 46 O     0.07374    0.32810    0.28910
 47 O    -0.00000    0.13330   -0.15887
 48 O     0.00000   -0.00492    0.78454
 49 Mo   -0.00000    0.02239   -3.10304
 50 Mo   -0.00000    0.00439    2.33924
 51 O     2.46641    0.00021   -0.42572
 52 O    -2.46641    0.00021   -0.42572
 53 O    -0.00000    0.01495    2.32822
 54 O    -0.00000    0.00842   -2.99817
 55 Mo    0.00000   -0.03107    0.13322
 56 Mo    0.00000   -0.02937   -0.00563
 57 O     2.60479    0.02579   -0.28197
 58 O    -2.60479    0.02579   -0.28197
 59 O     0.00000   -0.07205    2.43554
 60 O     0.00000   -0.01481    0.00035
 61 Mo   -0.00000    0.15363   -0.08067
 62 Mo    0.00000   -0.00571   -0.02556
 63 O    -0.00127    0.00502    0.02442
 64 O     0.00127    0.00502    0.02442
 65 O     0.00000   -0.05307   -0.00838
 66 O    -0.00000    0.02302    0.01328
 67 Mo    0.00000   -0.19154    0.11436
 68 Mo    0.00000   -0.05273    0.16707
 69 O    -0.13610   -0.34573    0.49729
 70 O     0.13610   -0.34573    0.49729
 71 O    -0.00000    0.08799   -0.14847
 72 N     0.00000   -0.60159    0.09626
 73 N     0.00000   -0.55722   -0.08653
 74 O    -0.00000    2.25996   -4.40327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.374170   24.610708    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.979619   25.591261    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.654738   25.222758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:20  -4.62   +inf  -633.523423    3      1      
iter:   2  02:13:48  -3.31  -2.92  -634.149908    3      1      
iter:   3  02:16:16  -3.65  -2.17  -633.499836    3      1      
iter:   4  02:18:43  -4.24  -3.41  -633.495843    3      1      
iter:   5  02:21:12  -4.84  -4.04  -633.495309    2      1      
iter:   6  02:23:39  -5.15  -4.55  -633.495363    2      1      
iter:   7  02:26:06  -5.47  -4.69  -633.495175    2      1      
iter:   8  02:28:32  -5.71  -4.66  -633.495209    2      1      
iter:   9  02:30:58  -6.02  -5.10  -633.495207    2      1      
iter:  10  02:33:23  -6.37  -5.16  -633.495230    2      1      
iter:  11  02:35:46  -6.59  -5.13  -633.495192    2      1      
iter:  12  02:38:08  -6.89  -5.18  -633.495202    2      1      
iter:  13  02:40:31  -7.11  -5.33  -633.495264    2      1      
iter:  14  02:42:54  -7.49  -4.97  -633.495171    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246772, -42.522211, -0.855844) |e|*Ang

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

Kinetic:       +196.722578
Potential:     -408.627888
External:        +0.000000
XC:            -433.975909
Entropy (-ST):   -1.317329
Local:          +13.044712
--------------------------
Free energy:   -634.153835
Extrapolated:  -633.495171

Fermi level: -5.68070

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.55148    0.04788
  0   319     -5.52345    0.03819
  0   320     -5.51341    0.03512
  0   321     -5.47676    0.02558

  1   318     -5.79234    0.33481
  1   319     -5.77517    0.32002
  1   320     -5.72398    0.26957
  1   321     -5.69604    0.23923



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.79288
  1 Mo    0.00000   -0.00874   -3.07946
  2 Mo    0.00000   -0.00189    2.34720
  3 O     2.46695    0.00072   -0.42324
  4 O    -2.46695    0.00072   -0.42324
  5 O     0.00000   -0.01785    2.33632
  6 O    -0.00000    0.00263   -3.02545
  7 Mo    0.00000   -0.18099   -0.17067
  8 Mo   -0.00000    0.05978   -0.14865
  9 O     2.62689    0.01701   -0.24953
 10 O    -2.62689    0.01701   -0.24953
 11 O     0.00000   -0.03935    2.20047
 12 O    -0.00000    0.02756    0.00978
 13 Mo    0.00000   -0.07881   -0.03699
 14 Mo   -0.00000    0.01988   -0.01583
 15 O    -0.00097    0.00637    0.00508
 16 O     0.00097    0.00637    0.00508
 17 O    -0.00000    0.18352   -0.28115
 18 O    -0.00000    0.00871    0.00552
 19 Mo   -0.00000    0.02351    0.41857
 20 Mo    0.00000   -0.05235    0.71789
 21 O    -0.29782   -0.00553   -0.11438
 22 O     0.29782   -0.00553   -0.11438
 23 O     0.00000   -0.19208   -0.26682
 24 O     0.00000   -0.00189    0.79499
 25 Mo    0.00000   -0.02136   -3.11628
 26 Mo    0.00000   -0.00218    2.35717
 27 O     2.47203   -0.00111   -0.42372
 28 O    -2.47203   -0.00111   -0.42372
 29 O    -0.00000    0.01213    2.32066
 30 O     0.00000   -0.01803   -3.00568
 31 Mo   -0.00000    0.26006   -0.08573
 32 Mo    0.00000   -0.00652    0.05819
 33 O     2.61231   -0.03033   -0.26664
 34 O    -2.61231   -0.03033   -0.26664
 35 O    -0.00000    0.03040    2.21091
 36 O     0.00000   -0.00579    0.02928
 37 Mo    0.00000   -0.08956   -0.04130
 38 Mo    0.00000   -0.00328    0.02911
 39 O     0.00641   -0.00708    0.01134
 40 O    -0.00641   -0.00708    0.01134
 41 O    -0.00000    0.02812    0.45544
 42 O    -0.00000    0.00862   -0.09306
 43 Mo   -0.00000    0.11159   -0.04523
 44 Mo    0.00000   -1.14509    2.24589
 45 O    -0.07314    0.32868    0.28922
 46 O     0.07314    0.32868    0.28922
 47 O    -0.00000    0.13308   -0.15876
 48 O     0.00000   -0.00492    0.78454
 49 Mo   -0.00000    0.02239   -3.10308
 50 Mo   -0.00000    0.00438    2.33894
 51 O     2.46612    0.00021   -0.42580
 52 O    -2.46612    0.00021   -0.42580
 53 O    -0.00000    0.01495    2.32828
 54 O    -0.00000    0.00841   -2.99839
 55 Mo    0.00000   -0.03107    0.13325
 56 Mo    0.00000   -0.02934   -0.00593
 57 O     2.60469    0.02578   -0.28209
 58 O    -2.60469    0.02578   -0.28209
 59 O     0.00000   -0.07202    2.43519
 60 O     0.00000   -0.01495    0.00039
 61 Mo   -0.00000    0.15390   -0.08041
 62 Mo    0.00000   -0.00572   -0.02556
 63 O    -0.00122    0.00502    0.02463
 64 O     0.00122    0.00502    0.02463
 65 O     0.00000   -0.05315   -0.00868
 66 O    -0.00000    0.02307    0.01339
 67 Mo    0.00000   -0.19152    0.11351
 68 Mo    0.00000   -0.05371    0.16706
 69 O    -0.13573   -0.34557    0.49785
 70 O     0.13573   -0.34557    0.49785
 71 O    -0.00000    0.08851   -0.14821
 72 N     0.00000   -0.60344    0.13110
 73 N     0.00000   -0.55129   -0.14457
 74 O    -0.00000    2.25612   -4.38898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.372302   24.613681    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.983292   25.592989    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.646917   25.227167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:50:45  -3.42   +inf  -633.509668    3      1      
iter:   2  02:53:12  -2.95  -2.77  -634.799565    3      1      
iter:   3  02:55:39  -3.27  -2.02  -633.477260    4      1      
iter:   4  02:58:05  -3.75  -2.98  -633.458408    3      1      
iter:   5  03:00:31  -4.32  -3.72  -633.457066    3      1      
iter:   6  03:02:57  -4.57  -3.81  -633.457009    2      1      
iter:   7  03:05:21  -4.79  -4.10  -633.456478    3      1      
iter:   8  03:07:45  -4.87  -3.99  -633.456610    2      1      
iter:   9  03:10:09  -5.29  -4.26  -633.456996    2      1      
iter:  10  03:12:34  -5.51  -4.18  -633.456059    3      1      
iter:  11  03:14:59  -5.63  -4.00  -633.456654    2      1      
iter:  12  03:17:24  -5.90  -4.55  -633.456547    2      1      
iter:  13  03:19:50  -6.20  -4.62  -633.456656    2      1      
iter:  14  03:22:17  -6.52  -4.58  -633.456443    2      1      
iter:  15  03:24:43  -6.58  -4.48  -633.456567    2      1      
iter:  16  03:26:56  -6.74  -4.99  -633.456496    2      1      
iter:  17  03:29:06  -6.90  -4.87  -633.456636    2      1      
iter:  18  03:31:15  -7.30  -4.90  -633.456612    2      1      
iter:  19  03:33:24  -7.50  -5.00  -633.456582    2      1      

Converged after 19 iterations.

Dipole moment: (-59.246845, -42.515229, -0.859897) |e|*Ang

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

Kinetic:       +196.578776
Potential:     -408.464631
External:        +0.000000
XC:            -433.955844
Entropy (-ST):   -1.319668
Local:          +13.044952
--------------------------
Free energy:   -634.116416
Extrapolated:  -633.456582

Fermi level: -5.68473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.55534    0.04782
  0   319     -5.52806    0.03838
  0   320     -5.51880    0.03553
  0   321     -5.48076    0.02558

  1   318     -5.79629    0.33475
  1   319     -5.77902    0.31986
  1   320     -5.72708    0.26859
  1   321     -5.70094    0.24020



Forces in eV/Ang:
  0 O    -0.00000    0.00677    0.79332
  1 Mo    0.00000   -0.00853   -3.07956
  2 Mo    0.00000   -0.00187    2.34720
  3 O     2.46666    0.00072   -0.42324
  4 O    -2.46666    0.00072   -0.42324
  5 O     0.00000   -0.01789    2.33620
  6 O    -0.00000    0.00266   -3.02568
  7 Mo    0.00000   -0.18100   -0.17104
  8 Mo   -0.00000    0.05983   -0.14908
  9 O     2.62694    0.01704   -0.24972
 10 O    -2.62694    0.01704   -0.24972
 11 O     0.00000   -0.03942    2.20066
 12 O    -0.00000    0.02798    0.00989
 13 Mo    0.00000   -0.08324   -0.03885
 14 Mo   -0.00000    0.02015   -0.01636
 15 O    -0.00050    0.00679    0.00530
 16 O     0.00050    0.00679    0.00530
 17 O    -0.00000    0.19062   -0.27661
 18 O    -0.00000    0.00897    0.00579
 19 Mo   -0.00000    0.02345    0.42359
 20 Mo    0.00000   -0.05831    0.77930
 21 O    -0.30399   -0.00502   -0.11777
 22 O     0.30399   -0.00502   -0.11777
 23 O     0.00000   -0.19430   -0.27011
 24 O     0.00000   -0.00186    0.79548
 25 Mo    0.00000   -0.02155   -3.11641
 26 Mo    0.00000   -0.00215    2.35722
 27 O     2.47176   -0.00112   -0.42372
 28 O    -2.47176   -0.00112   -0.42372
 29 O    -0.00000    0.01216    2.32055
 30 O     0.00000   -0.01796   -3.00594
 31 Mo   -0.00000    0.26009   -0.08603
 32 Mo    0.00000   -0.00643    0.05761
 33 O     2.61235   -0.03024   -0.26681
 34 O    -2.61235   -0.03024   -0.26681
 35 O    -0.00000    0.03033    2.21078
 36 O     0.00000   -0.00634    0.03015
 37 Mo    0.00000   -0.08975   -0.04230
 38 Mo    0.00000   -0.00277    0.02951
 39 O     0.00678   -0.00756    0.01155
 40 O    -0.00678   -0.00756    0.01155
 41 O    -0.00000    0.03094    0.45720
 42 O    -0.00000    0.00863   -0.09372
 43 Mo   -0.00000    0.11236   -0.04722
 44 Mo    0.00000   -1.15251    2.14296
 45 O    -0.07732    0.33164    0.29473
 46 O     0.07732    0.33164    0.29473
 47 O    -0.00000    0.13302   -0.15889
 48 O     0.00000   -0.00499    0.78504
 49 Mo   -0.00000    0.02244   -3.10323
 50 Mo   -0.00000    0.00436    2.33897
 51 O     2.46585    0.00020   -0.42581
 52 O    -2.46585    0.00020   -0.42581
 53 O    -0.00000    0.01491    2.32785
 54 O    -0.00000    0.00843   -2.99853
 55 Mo    0.00000   -0.03117    0.13288
 56 Mo    0.00000   -0.02941   -0.00617
 57 O     2.60474    0.02575   -0.28231
 58 O    -2.60474    0.02575   -0.28231
 59 O     0.00000   -0.07189    2.43527
 60 O     0.00000   -0.01428    0.00041
 61 Mo   -0.00000    0.15534   -0.08119
 62 Mo    0.00000   -0.00625   -0.02588
 63 O    -0.00084    0.00494    0.02516
 64 O     0.00084    0.00494    0.02516
 65 O     0.00000   -0.05374   -0.01014
 66 O    -0.00000    0.02352    0.01440
 67 Mo    0.00000   -0.19167    0.10980
 68 Mo    0.00000   -0.05512    0.16945
 69 O    -0.13480   -0.34744    0.50398
 70 O     0.13480   -0.34744    0.50398
 71 O    -0.00000    0.08988   -0.14983
 72 N     0.00000   -0.56874    0.12377
 73 N     0.00000   -0.54731   -0.20006
 74 O    -0.00000    2.20826   -4.31234

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.372847   24.612925    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.982296   25.592339    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.648983   25.226472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:38:56  -4.48   +inf  -633.466926    3      1      
iter:   2  03:41:23  -4.11  -3.36  -633.561759    3      1      
iter:   3  03:43:49  -4.36  -2.63  -633.463589    3      1      
iter:   4  03:46:16  -4.91  -3.70  -633.464826    3      1      
iter:   5  03:48:42  -5.43  -4.27  -633.464729    2      1      
iter:   6  03:51:08  -5.73  -4.58  -633.464716    2      1      
iter:   7  03:53:33  -5.80  -4.55  -633.464748    2      1      
iter:   8  03:55:58  -6.11  -4.75  -633.464642    2      1      
iter:   9  03:58:21  -6.53  -4.90  -633.465078    2      1      
iter:  10  04:00:46  -6.58  -4.29  -633.464629    2      1      
iter:  11  04:03:11  -6.90  -4.70  -633.464653    2      1      
iter:  12  04:05:36  -7.11  -5.06  -633.464654    2      1      
iter:  13  04:08:00  -7.19  -4.91  -633.464692    2      1      
iter:  14  04:10:24  -7.45  -5.17  -633.464674    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246823, -42.517070, -0.858906) |e|*Ang

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

Kinetic:       +196.665296
Potential:     -408.542740
External:        +0.000000
XC:            -433.968585
Entropy (-ST):   -1.319101
Local:          +13.040906
--------------------------
Free energy:   -634.124224
Extrapolated:  -633.464674

Fermi level: -5.68383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.55445    0.04782
  0   319     -5.52702    0.03833
  0   320     -5.51761    0.03544
  0   321     -5.47988    0.02558

  1   318     -5.79543    0.33477
  1   319     -5.77816    0.31989
  1   320     -5.72641    0.26883
  1   321     -5.69983    0.23996



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.79313
  1 Mo    0.00000   -0.00858   -3.07976
  2 Mo    0.00000   -0.00188    2.34697
  3 O     2.46667    0.00072   -0.42330
  4 O    -2.46667    0.00072   -0.42330
  5 O     0.00000   -0.01788    2.33607
  6 O    -0.00000    0.00263   -3.02563
  7 Mo    0.00000   -0.18098   -0.17123
  8 Mo   -0.00000    0.05980   -0.14923
  9 O     2.62696    0.01703   -0.24965
 10 O    -2.62696    0.01703   -0.24965
 11 O     0.00000   -0.03942    2.20048
 12 O    -0.00000    0.02782    0.00981
 13 Mo    0.00000   -0.08206   -0.03877
 14 Mo   -0.00000    0.02013   -0.01659
 15 O    -0.00062    0.00664    0.00496
 16 O     0.00062    0.00664    0.00496
 17 O    -0.00000    0.18847   -0.27750
 18 O    -0.00000    0.00894    0.00539
 19 Mo   -0.00000    0.02381    0.42248
 20 Mo    0.00000   -0.05778    0.76133
 21 O    -0.30261   -0.00504   -0.11566
 22 O     0.30261   -0.00504   -0.11566
 23 O     0.00000   -0.19377   -0.26953
 24 O     0.00000   -0.00186    0.79527
 25 Mo    0.00000   -0.02150   -3.11660
 26 Mo    0.00000   -0.00217    2.35697
 27 O     2.47176   -0.00112   -0.42378
 28 O    -2.47176   -0.00112   -0.42378
 29 O    -0.00000    0.01215    2.32047
 30 O     0.00000   -0.01799   -3.00590
 31 Mo   -0.00000    0.26006   -0.08628
 32 Mo    0.00000   -0.00645    0.05757
 33 O     2.61237   -0.03026   -0.26680
 34 O    -2.61237   -0.03026   -0.26680
 35 O    -0.00000    0.03033    2.21079
 36 O     0.00000   -0.00620    0.02987
 37 Mo    0.00000   -0.08990   -0.04238
 38 Mo    0.00000   -0.00295    0.02912
 39 O     0.00663   -0.00739    0.01131
 40 O    -0.00663   -0.00739    0.01131
 41 O    -0.00000    0.03026    0.45612
 42 O    -0.00000    0.00853   -0.09394
 43 Mo   -0.00000    0.11194   -0.04675
 44 Mo    0.00000   -1.14784    2.16457
 45 O    -0.07620    0.33072    0.29402
 46 O     0.07620    0.33072    0.29402
 47 O    -0.00000    0.13274   -0.15849
 48 O     0.00000   -0.00498    0.78484
 49 Mo   -0.00000    0.02243   -3.10343
 50 Mo   -0.00000    0.00438    2.33875
 51 O     2.46586    0.00021   -0.42586
 52 O    -2.46586    0.00021   -0.42586
 53 O    -0.00000    0.01492    2.32780
 54 O    -0.00000    0.00846   -2.99852
 55 Mo    0.00000   -0.03114    0.13266
 56 Mo    0.00000   -0.02939   -0.00639
 57 O     2.60476    0.02576   -0.28225
 58 O    -2.60476    0.02576   -0.28225
 59 O     0.00000   -0.07190    2.43532
 60 O     0.00000   -0.01436    0.00037
 61 Mo   -0.00000    0.15495   -0.08130
 62 Mo    0.00000   -0.00610   -0.02593
 63 O    -0.00103    0.00494    0.02475
 64 O     0.00103    0.00494    0.02475
 65 O     0.00000   -0.05367   -0.01002
 66 O    -0.00000    0.02342    0.01382
 67 Mo    0.00000   -0.19176    0.11074
 68 Mo    0.00000   -0.05508    0.16881
 69 O    -0.13488   -0.34657    0.50270
 70 O     0.13488   -0.34657    0.50270
 71 O    -0.00000    0.08989   -0.14898
 72 N     0.00000   -0.58929    0.11198
 73 N     0.00000   -0.51482   -0.16740
 74 O    -0.00000    2.21427   -4.33152

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.371715   24.613562    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.983410   25.591770    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.647147   25.228201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:48  -4.44   +inf  -633.452993    3      1      
iter:   2  04:27:16  -4.78  -3.89  -633.455582    3      1      
iter:   3  04:29:45  -5.01  -3.25  -633.454468    3      1      
iter:   4  04:32:13  -5.33  -3.83  -633.453058    2      1      
iter:   5  04:34:43  -5.56  -4.46  -633.452973    2      1      
iter:   6  04:37:14  -5.73  -4.58  -633.453116    2      1      
iter:   7  04:39:43  -5.89  -4.63  -633.452934    2      1      
iter:   8  04:42:13  -6.29  -4.77  -633.453084    2      1      
iter:   9  04:44:42  -6.42  -4.83  -633.452994    2      1      
iter:  10  04:47:11  -6.70  -5.19  -633.453012    2      1      
iter:  11  04:49:39  -7.16  -5.34  -633.453006    2      1      
iter:  12  04:52:05  -7.31  -5.16  -633.453005    2      1      
iter:  13  04:54:16  -7.50  -5.35  -633.453030    2      1      

Converged after 13 iterations.

Dipole moment: (-59.246854, -42.515585, -0.860644) |e|*Ang

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

Kinetic:       +196.658639
Potential:     -408.525274
External:        +0.000000
XC:            -433.970665
Entropy (-ST):   -1.319803
Local:          +13.044172
--------------------------
Free energy:   -634.112931
Extrapolated:  -633.453030

Fermi level: -5.68560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.55615    0.04780
  0   319     -5.52897    0.03839
  0   320     -5.51980    0.03556
  0   321     -5.48167    0.02559

  1   318     -5.79720    0.33478
  1   319     -5.77990    0.31986
  1   320     -5.72792    0.26856
  1   321     -5.70188    0.24027



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.79329
  1 Mo    0.00000   -0.00850   -3.08004
  2 Mo    0.00000   -0.00187    2.34677
  3 O     2.46646    0.00072   -0.42339
  4 O    -2.46646    0.00072   -0.42339
  5 O     0.00000   -0.01789    2.33600
  6 O    -0.00000    0.00265   -3.02592
  7 Mo    0.00000   -0.18099   -0.17116
  8 Mo   -0.00000    0.05980   -0.14926
  9 O     2.62702    0.01705   -0.24973
 10 O    -2.62702    0.01705   -0.24973
 11 O     0.00000   -0.03942    2.20060
 12 O    -0.00000    0.02795    0.00967
 13 Mo    0.00000   -0.08338   -0.03904
 14 Mo   -0.00000    0.02023   -0.01676
 15 O    -0.00050    0.00677    0.00506
 16 O     0.00050    0.00677    0.00506
 17 O    -0.00000    0.19155   -0.27812
 18 O    -0.00000    0.00903    0.00565
 19 Mo   -0.00000    0.02372    0.42455
 20 Mo    0.00000   -0.06240    0.77500
 21 O    -0.30427   -0.00490   -0.11714
 22 O     0.30427   -0.00490   -0.11714
 23 O     0.00000   -0.19442   -0.26976
 24 O     0.00000   -0.00185    0.79546
 25 Mo    0.00000   -0.02158   -3.11690
 26 Mo    0.00000   -0.00216    2.35675
 27 O     2.47156   -0.00111   -0.42388
 28 O    -2.47156   -0.00111   -0.42388
 29 O    -0.00000    0.01217    2.32035
 30 O     0.00000   -0.01798   -3.00621
 31 Mo   -0.00000    0.26008   -0.08613
 32 Mo    0.00000   -0.00642    0.05759
 33 O     2.61239   -0.03022   -0.26685
 34 O    -2.61239   -0.03022   -0.26685
 35 O    -0.00000    0.03033    2.21088
 36 O     0.00000   -0.00631    0.02991
 37 Mo    0.00000   -0.09006   -0.04285
 38 Mo    0.00000   -0.00273    0.02904
 39 O     0.00673   -0.00752    0.01134
 40 O    -0.00673   -0.00752    0.01134
 41 O    -0.00000    0.03117    0.45638
 42 O    -0.00000    0.00847   -0.09405
 43 Mo   -0.00000    0.11211   -0.04672
 44 Mo    0.00000   -1.14897    2.13907
 45 O    -0.07817    0.33142    0.29647
 46 O     0.07817    0.33142    0.29647
 47 O    -0.00000    0.13269   -0.15822
 48 O     0.00000   -0.00500    0.78503
 49 Mo   -0.00000    0.02244   -3.10373
 50 Mo   -0.00000    0.00437    2.33853
 51 O     2.46565    0.00020   -0.42596
 52 O    -2.46565    0.00020   -0.42596
 53 O    -0.00000    0.01490    2.32763
 54 O    -0.00000    0.00846   -2.99879
 55 Mo    0.00000   -0.03117    0.13283
 56 Mo    0.00000   -0.02940   -0.00631
 57 O     2.60478    0.02574   -0.28233
 58 O    -2.60478    0.02574   -0.28233
 59 O     0.00000   -0.07189    2.43540
 60 O     0.00000   -0.01414    0.00019
 61 Mo   -0.00000    0.15521   -0.08142
 62 Mo    0.00000   -0.00636   -0.02623
 63 O    -0.00101    0.00491    0.02484
 64 O     0.00101    0.00491    0.02484
 65 O     0.00000   -0.05356   -0.01046
 66 O    -0.00000    0.02364    0.01404
 67 Mo    0.00000   -0.19197    0.11080
 68 Mo    0.00000   -0.05555    0.17014
 69 O    -0.13483   -0.34716    0.50468
 70 O     0.13483   -0.34716    0.50468
 71 O    -0.00000    0.09022   -0.14900
 72 N     0.00000   -0.58639    0.07113
 73 N     0.00000   -0.51289   -0.12888
 74 O    -0.00000    2.19810   -4.31810

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.370051   24.613854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.984741   25.590836    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.644476   25.230888    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:59  -4.15   +inf  -633.434662    3      1      
iter:   2  05:02:27  -4.46  -3.58  -633.439978    3      1      
iter:   3  05:04:54  -4.74  -3.38  -633.439758    3      1      
iter:   4  05:07:21  -5.06  -3.43  -633.435509    2      1      
iter:   5  05:09:47  -5.23  -4.32  -633.435443    2      1      
iter:   6  05:12:14  -5.49  -4.40  -633.435676    2      1      
iter:   7  05:14:41  -5.47  -4.41  -633.435251    2      1      
iter:   8  05:17:08  -5.94  -4.33  -633.435595    2      1      
iter:   9  05:19:35  -6.19  -4.60  -633.435455    2      1      
iter:  10  05:22:02  -6.38  -4.61  -633.435473    2      1      
iter:  11  05:24:29  -6.53  -4.78  -633.435519    2      1      
iter:  12  05:26:54  -6.80  -4.78  -633.435489    2      1      
iter:  13  05:29:19  -7.04  -5.11  -633.435473    2      1      
iter:  14  05:31:45  -7.41  -5.34  -633.435515    2      1      

Converged after 14 iterations.

Dipole moment: (-59.246896, -42.513032, -0.863183) |e|*Ang

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

Kinetic:       +196.641285
Potential:     -408.490579
External:        +0.000000
XC:            -433.969833
Entropy (-ST):   -1.320941
Local:          +13.044082
--------------------------
Free energy:   -634.095986
Extrapolated:  -633.435515

Fermi level: -5.68812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.55858    0.04776
  0   319     -5.53174    0.03847
  0   320     -5.52304    0.03578
  0   321     -5.48419    0.02559

  1   318     -5.79968    0.33475
  1   319     -5.78233    0.31979
  1   320     -5.73003    0.26812
  1   321     -5.70479    0.24070



Forces in eV/Ang:
  0 O    -0.00000    0.00678    0.79345
  1 Mo    0.00000   -0.00838   -3.08017
  2 Mo    0.00000   -0.00186    2.34664
  3 O     2.46631    0.00072   -0.42341
  4 O    -2.46631    0.00072   -0.42341
  5 O     0.00000   -0.01788    2.33592
  6 O    -0.00000    0.00266   -3.02602
  7 Mo    0.00000   -0.18100   -0.17130
  8 Mo   -0.00000    0.05979   -0.14939
  9 O     2.62699    0.01706   -0.24981
 10 O    -2.62699    0.01706   -0.24981
 11 O     0.00000   -0.03945    2.20050
 12 O    -0.00000    0.02812    0.00948
 13 Mo    0.00000   -0.08515   -0.03957
 14 Mo   -0.00000    0.02034   -0.01714
 15 O    -0.00030    0.00691    0.00506
 16 O     0.00030    0.00691    0.00506
 17 O    -0.00000    0.19584   -0.27984
 18 O    -0.00000    0.00916    0.00577
 19 Mo   -0.00000    0.02380    0.42738
 20 Mo    0.00000   -0.06868    0.79331
 21 O    -0.30696   -0.00502   -0.11886
 22 O     0.30696   -0.00502   -0.11886
 23 O     0.00000   -0.19562   -0.27077
 24 O     0.00000   -0.00183    0.79568
 25 Mo    0.00000   -0.02169   -3.11703
 26 Mo    0.00000   -0.00214    2.35663
 27 O     2.47142   -0.00112   -0.42390
 28 O    -2.47142   -0.00112   -0.42390
 29 O    -0.00000    0.01219    2.32024
 30 O     0.00000   -0.01797   -3.00630
 31 Mo   -0.00000    0.26010   -0.08622
 32 Mo    0.00000   -0.00637    0.05749
 33 O     2.61231   -0.03017   -0.26693
 34 O    -2.61231   -0.03017   -0.26693
 35 O    -0.00000    0.03031    2.21074
 36 O     0.00000   -0.00648    0.02994
 37 Mo    0.00000   -0.09053   -0.04337
 38 Mo    0.00000   -0.00247    0.02895
 39 O     0.00685   -0.00767    0.01135
 40 O    -0.00685   -0.00767    0.01135
 41 O    -0.00000    0.03244    0.45672
 42 O    -0.00000    0.00843   -0.09446
 43 Mo   -0.00000    0.11232   -0.04733
 44 Mo    0.00000   -1.14831    2.09392
 45 O    -0.08015    0.33300    0.29991
 46 O     0.08015    0.33300    0.29991
 47 O    -0.00000    0.13242   -0.15796
 48 O     0.00000   -0.00504    0.78524
 49 Mo   -0.00000    0.02246   -3.10388
 50 Mo   -0.00000    0.00436    2.33840
 51 O     2.46550    0.00019   -0.42599
 52 O    -2.46550    0.00019   -0.42599
 53 O    -0.00000    0.01486    2.32742
 54 O    -0.00000    0.00849   -2.99883
 55 Mo    0.00000   -0.03123    0.13274
 56 Mo    0.00000   -0.02940   -0.00633
 57 O     2.60471    0.02572   -0.28242
 58 O    -2.60471    0.02572   -0.28242
 59 O     0.00000   -0.07185    2.43536
 60 O     0.00000   -0.01379   -0.00004
 61 Mo   -0.00000    0.15556   -0.08161
 62 Mo    0.00000   -0.00663   -0.02659
 63 O    -0.00095    0.00486    0.02496
 64 O     0.00095    0.00486    0.02496
 65 O     0.00000   -0.05374   -0.01128
 66 O    -0.00000    0.02393    0.01428
 67 Mo    0.00000   -0.19221    0.11005
 68 Mo    0.00000   -0.05669    0.17117
 69 O    -0.13456   -0.34789    0.50770
 70 O     0.13456   -0.34789    0.50770
 71 O    -0.00000    0.09103   -0.14928
 72 N     0.00000   -0.57388    0.03799
 73 N     0.00000   -0.50316   -0.10278
 74 O    -0.00000    2.16850   -4.29486

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.366940   24.614051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.987132   25.589550    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.638159   25.235934    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:37:16  -3.53   +inf  -633.400587    3      1      
iter:   2  05:39:42  -3.88  -3.31  -633.414319    3      1      
iter:   3  05:42:08  -4.15  -3.09  -633.413988    3      1      
iter:   4  05:44:35  -4.45  -3.11  -633.400546    2      1      
iter:   5  05:47:02  -4.62  -3.97  -633.400365    3      1      
iter:   6  05:49:30  -4.93  -4.06  -633.400623    3      1      
iter:   7  05:51:58  -4.82  -4.07  -633.399646    3      1      
iter:   8  05:54:24  -5.42  -3.97  -633.400418    2      1      
iter:   9  05:56:51  -5.48  -4.22  -633.400087    3      1      
iter:  10  05:59:17  -5.68  -4.25  -633.400125    3      1      
iter:  11  06:01:44  -5.86  -4.56  -633.400202    2      1      
iter:  12  06:04:10  -6.13  -4.41  -633.400148    2      1      
iter:  13  06:06:37  -6.53  -4.65  -633.400167    2      1      
iter:  14  06:09:00  -6.70  -4.72  -633.399842    2      1      
iter:  15  06:11:12  -6.88  -4.45  -633.400143    2      1      
iter:  16  06:13:23  -7.19  -4.88  -633.400024    2      1      
iter:  17  06:15:32  -7.48  -4.83  -633.400083    2      1      

Converged after 17 iterations.

Dipole moment: (-59.246960, -42.507438, -0.867670) |e|*Ang

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

Kinetic:       +196.567867
Potential:     -408.388772
External:        +0.000000
XC:            -433.961394
Entropy (-ST):   -1.323548
Local:          +13.043990
--------------------------
Free energy:   -634.061857
Extrapolated:  -633.400083

Fermi level: -5.69234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.56286    0.04779
  0   319     -5.53651    0.03864
  0   320     -5.52881    0.03625
  0   321     -5.48836    0.02558

  1   318     -5.80375    0.33462
  1   319     -5.78645    0.31970
  1   320     -5.73331    0.26712
  1   321     -5.70985    0.24164



Forces in eV/Ang:
  0 O    -0.00000    0.00676    0.79353
  1 Mo    0.00000   -0.00813   -3.08002
  2 Mo    0.00000   -0.00184    2.34715
  3 O     2.46628    0.00071   -0.42329
  4 O    -2.46628    0.00071   -0.42329
  5 O     0.00000   -0.01790    2.33609
  6 O    -0.00000    0.00269   -3.02600
  7 Mo    0.00000   -0.18100   -0.17128
  8 Mo   -0.00000    0.05977   -0.14939
  9 O     2.62697    0.01710   -0.24995
 10 O    -2.62697    0.01710   -0.24995
 11 O     0.00000   -0.03957    2.20022
 12 O    -0.00000    0.02847    0.00928
 13 Mo    0.00000   -0.08876   -0.04056
 14 Mo   -0.00000    0.02054   -0.01756
 15 O    -0.00018    0.00721    0.00506
 16 O     0.00018    0.00721    0.00506
 17 O    -0.00000    0.20458   -0.28369
 18 O    -0.00000    0.00949    0.00605
 19 Mo   -0.00000    0.02418    0.43130
 20 Mo    0.00000   -0.08040    0.83233
 21 O    -0.31271   -0.00572   -0.12305
 22 O     0.31271   -0.00572   -0.12305
 23 O     0.00000   -0.19799   -0.27401
 24 O     0.00000   -0.00181    0.79584
 25 Mo    0.00000   -0.02192   -3.11688
 26 Mo    0.00000   -0.00211    2.35714
 27 O     2.47142   -0.00113   -0.42376
 28 O    -2.47142   -0.00113   -0.42376
 29 O    -0.00000    0.01223    2.32035
 30 O     0.00000   -0.01799   -3.00625
 31 Mo   -0.00000    0.26011   -0.08610
 32 Mo    0.00000   -0.00629    0.05747
 33 O     2.61223   -0.03008   -0.26704
 34 O    -2.61223   -0.03008   -0.26704
 35 O    -0.00000    0.03024    2.21023
 36 O     0.00000   -0.00684    0.03021
 37 Mo    0.00000   -0.09151   -0.04366
 38 Mo    0.00000   -0.00198    0.02947
 39 O     0.00683   -0.00807    0.01129
 40 O    -0.00683   -0.00807    0.01129
 41 O    -0.00000    0.03488    0.45810
 42 O    -0.00000    0.00837   -0.09570
 43 Mo   -0.00000    0.11277   -0.05080
 44 Mo    0.00000   -1.14904    1.99126
 45 O    -0.08303    0.33685    0.30497
 46 O     0.08303    0.33685    0.30497
 47 O    -0.00000    0.13175   -0.15831
 48 O     0.00000   -0.00510    0.78541
 49 Mo   -0.00000    0.02250   -3.10379
 50 Mo   -0.00000    0.00435    2.33888
 51 O     2.46549    0.00019   -0.42587
 52 O    -2.46549    0.00019   -0.42587
 53 O    -0.00000    0.01482    2.32732
 54 O    -0.00000    0.00859   -2.99871
 55 Mo    0.00000   -0.03132    0.13280
 56 Mo    0.00000   -0.02939   -0.00616
 57 O     2.60464    0.02570   -0.28257
 58 O    -2.60464    0.02570   -0.28257
 59 O     0.00000   -0.07170    2.43508
 60 O     0.00000   -0.01317   -0.00030
 61 Mo   -0.00000    0.15654   -0.08187
 62 Mo    0.00000   -0.00703   -0.02691
 63 O    -0.00104    0.00486    0.02512
 64 O     0.00104    0.00486    0.02512
 65 O     0.00000   -0.05455   -0.01276
 66 O    -0.00000    0.02446    0.01459
 67 Mo    0.00000   -0.19258    0.10583
 68 Mo    0.00000   -0.05873    0.17095
 69 O    -0.13389   -0.34950    0.51306
 70 O     0.13389   -0.34950    0.51306
 71 O    -0.00000    0.09303   -0.15073
 72 N     0.00000   -0.53193    0.01022
 73 N     0.00000   -0.47470   -0.11023
 74 O    -0.00000    2.08815   -4.21898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.363037   24.613398    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    1.990278   25.587520    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.628327   25.242399    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:21:04  -3.19   +inf  -633.352838    3      1      
iter:   2  06:23:30  -3.61  -3.47  -633.364776    3      1      
iter:   3  06:25:58  -3.85  -3.02  -633.364212    3      1      
iter:   4  06:28:26  -4.12  -3.16  -633.353242    3      1      
iter:   5  06:30:54  -4.26  -3.81  -633.352997    3      1      
iter:   6  06:33:21  -4.59  -3.95  -633.352977    3      1      
iter:   7  06:35:46  -4.55  -3.88  -633.351643    3      1      
iter:   8  06:38:12  -5.14  -3.95  -633.352793    2      1      
iter:   9  06:40:38  -5.07  -3.97  -633.352102    2      1      
iter:  10  06:43:04  -5.23  -4.42  -633.352215    2      1      
iter:  11  06:45:30  -5.66  -4.45  -633.352139    2      1      
iter:  12  06:47:56  -5.84  -4.25  -633.352099    2      1      
iter:  13  06:50:23  -6.28  -4.69  -633.352215    2      1      
iter:  14  06:52:46  -6.40  -4.51  -633.351942    2      1      
iter:  15  06:54:56  -6.85  -4.65  -633.352046    2      1      
iter:  16  06:57:06  -6.69  -4.95  -633.351972    2      1      
iter:  17  06:59:15  -7.07  -4.71  -633.352051    2      1      
iter:  18  07:01:24  -7.24  -4.84  -633.352060    2      1      
iter:  19  07:03:34  -7.25  -4.89  -633.352043    2      1      
iter:  20  07:05:43  -7.86  -5.28  -633.352078    2      1      

Converged after 20 iterations.

Dipole moment: (-59.247053, -42.498895, -0.873390) |e|*Ang

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

Kinetic:       +196.483353
Potential:     -408.255317
External:        +0.000000
XC:            -433.958268
Entropy (-ST):   -1.327331
Local:          +13.041820
--------------------------
Free energy:   -634.015744
Extrapolated:  -633.352078

Fermi level: -5.69785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.56838    0.04779
  0   319     -5.54285    0.03891
  0   320     -5.53661    0.03695
  0   321     -5.49378    0.02556

  1   318     -5.80925    0.33461
  1   319     -5.79196    0.31970
  1   320     -5.73749    0.26570
  1   321     -5.71662    0.24302



Forces in eV/Ang:
  0 O    -0.00000    0.00675    0.79365
  1 Mo    0.00000   -0.00778   -3.08047
  2 Mo    0.00000   -0.00181    2.34653
  3 O     2.46622    0.00071   -0.42343
  4 O    -2.46622    0.00071   -0.42343
  5 O     0.00000   -0.01795    2.33634
  6 O    -0.00000    0.00273   -3.02638
  7 Mo    0.00000   -0.18102   -0.17094
  8 Mo   -0.00000    0.05980   -0.14938
  9 O     2.62730    0.01712   -0.24978
 10 O    -2.62730    0.01712   -0.24978
 11 O     0.00000   -0.03974    2.20055
 12 O    -0.00000    0.02902    0.00958
 13 Mo    0.00000   -0.09425   -0.04189
 14 Mo   -0.00000    0.02103   -0.01806
 15 O     0.00040    0.00766    0.00529
 16 O    -0.00040    0.00766    0.00529
 17 O    -0.00000    0.21699   -0.29126
 18 O    -0.00000    0.01014    0.00675
 19 Mo   -0.00000    0.02491    0.44068
 20 Mo    0.00000   -0.09703    0.89611
 21 O    -0.32212   -0.00735   -0.12672
 22 O     0.32212   -0.00735   -0.12672
 23 O     0.00000   -0.20164   -0.27809
 24 O     0.00000   -0.00176    0.79609
 25 Mo    0.00000   -0.02225   -3.11738
 26 Mo    0.00000   -0.00207    2.35651
 27 O     2.47140   -0.00114   -0.42390
 28 O    -2.47140   -0.00114   -0.42390
 29 O    -0.00000    0.01230    2.32052
 30 O     0.00000   -0.01796   -3.00665
 31 Mo   -0.00000    0.26013   -0.08561
 32 Mo    0.00000   -0.00619    0.05746
 33 O     2.61248   -0.02993   -0.26686
 34 O    -2.61248   -0.02993   -0.26686
 35 O    -0.00000    0.03013    2.21040
 36 O     0.00000   -0.00730    0.03118
 37 Mo    0.00000   -0.09302   -0.04373
 38 Mo    0.00000   -0.00116    0.03058
 39 O     0.00706   -0.00854    0.01144
 40 O    -0.00706   -0.00854    0.01144
 41 O    -0.00000    0.03831    0.45920
 42 O    -0.00000    0.00853   -0.09726
 43 Mo   -0.00000    0.11323   -0.05258
 44 Mo    0.00000   -1.15078    1.84259
 45 O    -0.08681    0.34331    0.31250
 46 O     0.08681    0.34331    0.31250
 47 O    -0.00000    0.13094   -0.15749
 48 O     0.00000   -0.00520    0.78566
 49 Mo   -0.00000    0.02257   -3.10432
 50 Mo   -0.00000    0.00431    2.33823
 51 O     2.46546    0.00018   -0.42601
 52 O    -2.46546    0.00018   -0.42601
 53 O    -0.00000    0.01475    2.32719
 54 O    -0.00000    0.00868   -2.99892
 55 Mo    0.00000   -0.03145    0.13322
 56 Mo    0.00000   -0.02938   -0.00594
 57 O     2.60487    0.02567   -0.28242
 58 O    -2.60487    0.02567   -0.28242
 59 O     0.00000   -0.07148    2.43544
 60 O     0.00000   -0.01243   -0.00020
 61 Mo   -0.00000    0.15817   -0.08243
 62 Mo    0.00000   -0.00801   -0.02739
 63 O    -0.00089    0.00474    0.02582
 64 O     0.00089    0.00474    0.02582
 65 O     0.00000   -0.05615   -0.01443
 66 O    -0.00000    0.02493    0.01552
 67 Mo    0.00000   -0.19272    0.10230
 68 Mo    0.00000   -0.06191    0.17281
 69 O    -0.13368   -0.35165    0.52193
 70 O     0.13368   -0.35165    0.52193
 71 O    -0.00000    0.09561   -0.15176
 72 N     0.00000   -0.48159   -0.02224
 73 N     0.00000   -0.41130   -0.14405
 74 O    -0.00000    1.97819   -4.09817

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.350354   24.609717    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.001282   25.579569    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.594048   25.263013    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:11:09  -2.12   +inf  -633.385679    4      1      
iter:   2  07:13:36  -2.33  -2.49  -637.594892    36     1      
iter:   3  07:16:03  -2.59  -1.77  -633.368548    4      1      
iter:   4  07:18:29  -2.92  -2.49  -633.227237    4      1      
iter:   5  07:20:54  -3.23  -3.10  -633.224175    3      1      
iter:   6  07:23:19  -3.47  -3.25  -633.216131    3      1      
iter:   7  07:25:44  -3.54  -3.46  -633.214498    3      1      
iter:   8  07:28:11  -3.83  -3.02  -633.220275    3      1      
iter:   9  07:30:37  -4.06  -3.09  -633.207689    3      1      
iter:  10  07:33:04  -4.17  -3.52  -633.207988    3      1      
iter:  11  07:35:32  -4.10  -3.60  -633.207565    3      1      
iter:  12  07:37:59  -4.53  -3.58  -633.208478    3      1      
iter:  13  07:40:26  -4.83  -3.79  -633.206863    2      1      
iter:  14  07:42:53  -5.02  -3.99  -633.207354    2      1      
iter:  15  07:45:19  -5.27  -4.26  -633.207069    2      1      
iter:  16  07:47:46  -5.64  -4.18  -633.207035    2      1      
iter:  17  07:50:12  -5.74  -4.29  -633.207331    2      1      
iter:  18  07:52:39  -5.96  -4.44  -633.207132    2      1      
iter:  19  07:55:05  -6.33  -4.42  -633.207053    2      1      
iter:  20  07:57:27  -6.51  -4.32  -633.207412    2      1      
iter:  21  07:59:36  -6.91  -4.48  -633.207262    2      1      
iter:  22  08:01:46  -6.82  -4.85  -633.207154    2      1      
iter:  23  08:03:55  -6.99  -4.75  -633.207316    2      1      
iter:  24  08:06:04  -7.11  -4.81  -633.207187    2      1      
iter:  25  08:08:14  -7.39  -4.92  -633.207265    2      1      
iter:  26  08:10:24  -7.37  -4.86  -633.207227    2      1      
iter:  27  08:12:33  -7.68  -5.29  -633.207221    2      1      

Converged after 27 iterations.

Dipole moment: (-59.247417, -42.471366, -0.887443) |e|*Ang

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

Kinetic:       +196.190672
Potential:     -407.780511
External:        +0.000000
XC:            -433.983635
Entropy (-ST):   -1.342206
Local:          +13.037356
--------------------------
Free energy:   -633.878324
Extrapolated:  -633.207221

Fermi level: -5.71112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.58190    0.04788
  0   319     -5.55894    0.03982
  0   320     -5.55859    0.03971
  0   321     -5.50693    0.02553

  1   318     -5.82229    0.33442
  1   319     -5.80506    0.31954
  1   320     -5.74663    0.26126
  1   321     -5.73499    0.24861



Forces in eV/Ang:
  0 O    -0.00000    0.00670    0.79370
  1 Mo    0.00000   -0.00652   -3.08025
  2 Mo    0.00000   -0.00170    2.34706
  3 O     2.46640    0.00070   -0.42324
  4 O    -2.46640    0.00070   -0.42324
  5 O     0.00000   -0.01810    2.33733
  6 O    -0.00000    0.00290   -3.02650
  7 Mo    0.00000   -0.18106   -0.16982
  8 Mo   -0.00000    0.05981   -0.14939
  9 O     2.62765    0.01727   -0.24966
 10 O    -2.62765    0.01727   -0.24966
 11 O     0.00000   -0.04031    2.20028
 12 O    -0.00000    0.03125    0.00977
 13 Mo    0.00000   -0.11440   -0.04558
 14 Mo   -0.00000    0.02225   -0.01914
 15 O     0.00184    0.00907    0.00575
 16 O    -0.00184    0.00907    0.00575
 17 O    -0.00000    0.26266   -0.32293
 18 O    -0.00000    0.01196    0.00895
 19 Mo   -0.00000    0.02669    0.46618
 20 Mo    0.00000   -0.15840    1.09943
 21 O    -0.35008   -0.01409   -0.14537
 22 O     0.35008   -0.01409   -0.14537
 23 O     0.00000   -0.21421   -0.28585
 24 O     0.00000   -0.00163    0.79660
 25 Mo    0.00000   -0.02341   -3.11732
 26 Mo    0.00000   -0.00190    2.35699
 27 O     2.47171   -0.00119   -0.42367
 28 O    -2.47171   -0.00119   -0.42367
 29 O    -0.00000    0.01256    2.32124
 30 O     0.00000   -0.01795   -3.00666
 31 Mo   -0.00000    0.26017   -0.08394
 32 Mo    0.00000   -0.00585    0.05732
 33 O     2.61258   -0.02938   -0.26663
 34 O    -2.61258   -0.02938   -0.26663
 35 O    -0.00000    0.02981    2.20962
 36 O     0.00000   -0.00906    0.03368
 37 Mo    0.00000   -0.09967   -0.04173
 38 Mo    0.00000    0.00178    0.03384
 39 O     0.00739   -0.01021    0.01110
 40 O    -0.00739   -0.01021    0.01110
 41 O    -0.00000    0.04845    0.46295
 42 O    -0.00000    0.00825   -0.10233
 43 Mo   -0.00000    0.11467   -0.06658
 44 Mo    0.00000   -1.15228    1.34887
 45 O    -0.09477    0.36532    0.33591
 46 O     0.09477    0.36532    0.33591
 47 O    -0.00000    0.12759   -0.15131
 48 O     0.00000   -0.00553    0.78620
 49 Mo   -0.00000    0.02280   -3.10433
 50 Mo   -0.00000    0.00419    2.33859
 51 O     2.46571    0.00014   -0.42584
 52 O    -2.46571    0.00014   -0.42584
 53 O    -0.00000    0.01446    2.32678
 54 O    -0.00000    0.00910   -2.99840
 55 Mo    0.00000   -0.03196    0.13469
 56 Mo    0.00000   -0.02924   -0.00537
 57 O     2.60483    0.02549   -0.28236
 58 O    -2.60483    0.02549   -0.28236
 59 O     0.00000   -0.07080    2.43536
 60 O     0.00000   -0.01015   -0.00001
 61 Mo   -0.00000    0.16593   -0.08520
 62 Mo    0.00000   -0.01083   -0.02906
 63 O    -0.00064    0.00444    0.02733
 64 O     0.00064    0.00444    0.02733
 65 O     0.00000   -0.05944   -0.02173
 66 O    -0.00000    0.02784    0.01884
 67 Mo    0.00000   -0.19367    0.08510
 68 Mo    0.00000   -0.07652    0.18040
 69 O    -0.13230   -0.35636    0.55400
 70 O     0.13230   -0.35636    0.55400
 71 O    -0.00000    0.10507   -0.15150
 72 N     0.00000   -0.26979   -0.12581
 73 N     0.00000   -0.18030   -0.27183
 74 O    -0.00000    1.55187   -3.60865

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.340648   24.604067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.012275   25.571391    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.558530   25.279931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:17:59  -2.09   +inf  -633.217847    3      1      
iter:   2  08:20:28  -2.43  -2.59  -636.181515    3      1      
iter:   3  08:22:56  -2.67  -1.84  -633.171039    4      1      
iter:   4  08:25:23  -2.95  -2.71  -633.117945    3      1      
iter:   5  08:27:51  -3.25  -3.02  -633.114513    3      1      
iter:   6  08:30:17  -3.49  -3.21  -633.108643    2      1      
iter:   7  08:32:43  -3.74  -3.23  -633.107380    3      1      
iter:   8  08:35:08  -3.81  -3.04  -633.102281    3      1      
iter:   9  08:37:32  -4.18  -3.59  -633.100386    3      1      
iter:  10  08:39:57  -3.97  -3.27  -633.100292    3      1      
iter:  11  08:42:22  -4.33  -3.92  -633.098718    3      1      
iter:  12  08:44:48  -4.70  -3.71  -633.099462    3      1      
iter:  13  08:47:14  -4.88  -4.00  -633.099775    2      1      
iter:  14  08:49:39  -5.31  -4.12  -633.099393    2      1      
iter:  15  08:52:07  -5.53  -4.21  -633.099533    2      1      
iter:  16  08:54:34  -5.70  -4.39  -633.099368    2      1      
iter:  17  08:57:00  -6.01  -4.29  -633.099741    2      1      
iter:  18  08:59:25  -6.24  -4.26  -633.099405    2      1      
iter:  19  09:01:35  -6.52  -4.44  -633.099535    2      1      
iter:  20  09:03:44  -6.63  -4.62  -633.099754    2      1      
iter:  21  09:05:53  -6.71  -4.42  -633.099348    2      1      
iter:  22  09:08:03  -6.88  -4.36  -633.099618    2      1      
iter:  23  09:10:12  -7.21  -4.99  -633.099507    2      1      
iter:  24  09:12:21  -7.12  -4.91  -633.099580    2      1      
iter:  25  09:14:32  -7.54  -5.32  -633.099568    2      1      

Converged after 25 iterations.

Dipole moment: (-59.247673, -42.446725, -0.889354) |e|*Ang

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

Kinetic:       +196.163898
Potential:     -407.510934
External:        +0.000000
XC:            -434.105131
Entropy (-ST):   -1.358712
Local:          +13.031954
--------------------------
Free energy:   -633.778924
Extrapolated:  -633.099568

Fermi level: -5.71295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.58366    0.04786
  0   319     -5.57024    0.04301
  0   320     -5.56344    0.04070
  0   321     -5.50881    0.02554

  1   318     -5.82418    0.33446
  1   319     -5.80663    0.31931
  1   320     -5.74522    0.25776
  1   321     -5.74296    0.25531



Forces in eV/Ang:
  0 O    -0.00000    0.00668    0.79380
  1 Mo    0.00000   -0.00537   -3.07983
  2 Mo    0.00000   -0.00159    2.34729
  3 O     2.46608    0.00068   -0.42314
  4 O    -2.46608    0.00068   -0.42314
  5 O     0.00000   -0.01821    2.33795
  6 O    -0.00000    0.00309   -3.02719
  7 Mo    0.00000   -0.18114   -0.16934
  8 Mo   -0.00000    0.05984   -0.15067
  9 O     2.62782    0.01743   -0.24971
 10 O    -2.62782    0.01743   -0.24971
 11 O     0.00000   -0.04086    2.20010
 12 O    -0.00000    0.03384    0.01067
 13 Mo    0.00000   -0.13559   -0.04956
 14 Mo   -0.00000    0.02362   -0.02055
 15 O     0.00356    0.01060    0.00603
 16 O    -0.00356    0.01060    0.00603
 17 O    -0.00000    0.30862   -0.35695
 18 O    -0.00000    0.01400    0.01117
 19 Mo   -0.00000    0.02871    0.48618
 20 Mo    0.00000   -0.22085    1.29656
 21 O    -0.37543   -0.02221   -0.16483
 22 O     0.37543   -0.02221   -0.16483
 23 O     0.00000   -0.22525   -0.28866
 24 O     0.00000   -0.00154    0.79711
 25 Mo    0.00000   -0.02450   -3.11713
 26 Mo    0.00000   -0.00174    2.35707
 27 O     2.47152   -0.00124   -0.42355
 28 O    -2.47152   -0.00124   -0.42355
 29 O    -0.00000    0.01274    2.32163
 30 O     0.00000   -0.01789   -3.00724
 31 Mo   -0.00000    0.26018   -0.08308
 32 Mo    0.00000   -0.00567    0.05593
 33 O     2.61270   -0.02881   -0.26662
 34 O    -2.61270   -0.02881   -0.26662
 35 O    -0.00000    0.02952    2.20877
 36 O     0.00000   -0.01125    0.03703
 37 Mo    0.00000   -0.10739   -0.03735
 38 Mo    0.00000    0.00535    0.03652
 39 O     0.00773   -0.01179    0.01065
 40 O    -0.00773   -0.01179    0.01065
 41 O    -0.00000    0.05560    0.46751
 42 O    -0.00000    0.00835   -0.10649
 43 Mo   -0.00000    0.11548   -0.08555
 44 Mo    0.00000   -1.15615    0.85393
 45 O    -0.09355    0.38834    0.35302
 46 O     0.09355    0.38834    0.35302
 47 O    -0.00000    0.12126   -0.14321
 48 O     0.00000   -0.00585    0.78676
 49 Mo   -0.00000    0.02308   -3.10409
 50 Mo   -0.00000    0.00408    2.33856
 51 O     2.46548    0.00010   -0.42577
 52 O    -2.46548    0.00010   -0.42577
 53 O    -0.00000    0.01417    2.32595
 54 O    -0.00000    0.00949   -2.99839
 55 Mo    0.00000   -0.03245    0.13543
 56 Mo    0.00000   -0.02895   -0.00648
 57 O     2.60460    0.02532   -0.28245
 58 O    -2.60460    0.02532   -0.28245
 59 O     0.00000   -0.07008    2.43510
 60 O     0.00000   -0.00844    0.00156
 61 Mo   -0.00000    0.17685   -0.08828
 62 Mo    0.00000   -0.01436   -0.03156
 63 O    -0.00004    0.00381    0.02922
 64 O     0.00004    0.00381    0.02922
 65 O     0.00000   -0.06281   -0.02950
 66 O    -0.00000    0.03025    0.02338
 67 Mo    0.00000   -0.19427    0.05947
 68 Mo    0.00000   -0.08921    0.18661
 69 O    -0.13168   -0.35818    0.58220
 70 O     0.13168   -0.35818    0.58220
 71 O    -0.00000    0.11628   -0.14955
 72 N     0.00000   -0.07185   -0.14673
 73 N    -0.00000    0.15569   -0.41381
 74 O    -0.00000    1.09326   -3.16472

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.337978   24.598642    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.029388   25.563668    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.519555   25.288930    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:58  -1.96   +inf  -633.082854    3      1      
iter:   2  09:22:26  -2.53  -3.11  -633.111472    3      1      
iter:   3  09:24:53  -2.78  -2.71  -633.464114    3      1      
iter:   4  09:27:19  -3.01  -2.25  -633.090564    3      1      
iter:   5  09:29:43  -3.29  -2.78  -633.052816    3      1      
iter:   6  09:32:07  -3.58  -3.32  -633.044305    2      1      
iter:   7  09:34:33  -3.67  -3.27  -633.043073    3      1      
iter:   8  09:36:58  -3.86  -3.50  -633.040414    3      1      
iter:   9  09:39:24  -4.26  -3.21  -633.053639    3      1      
iter:  10  09:41:50  -4.11  -3.07  -633.040050    2      1      
iter:  11  09:44:17  -4.07  -3.61  -633.039497    3      1      
iter:  12  09:46:43  -4.65  -3.68  -633.038768    3      1      
iter:  13  09:49:11  -4.87  -4.03  -633.039272    2      1      
iter:  14  09:51:38  -5.05  -4.06  -633.037900    2      1      
iter:  15  09:54:06  -5.38  -3.63  -633.038710    2      1      
iter:  16  09:56:34  -5.60  -4.23  -633.038909    2      1      
iter:  17  09:59:00  -5.74  -4.29  -633.038481    2      1      
iter:  18  10:01:23  -6.14  -4.28  -633.039076    2      1      
iter:  19  10:03:44  -6.25  -4.33  -633.038846    2      1      
iter:  20  10:05:54  -6.49  -4.32  -633.038649    2      1      
iter:  21  10:08:04  -6.81  -4.57  -633.038732    2      1      
iter:  22  10:10:13  -6.92  -4.89  -633.038752    2      1      
iter:  23  10:12:22  -7.07  -5.02  -633.038697    2      1      
iter:  24  10:14:32  -7.31  -4.81  -633.038859    2      1      
iter:  25  10:16:42  -7.73  -4.86  -633.038676    2      1      

Converged after 25 iterations.

Dipole moment: (-59.247812, -42.421494, -0.873865) |e|*Ang

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

Kinetic:       +196.593036
Potential:     -407.564443
External:        +0.000000
XC:            -434.407872
Entropy (-ST):   -1.377101
Local:          +13.029154
--------------------------
Free energy:   -633.727226
Extrapolated:  -633.038676

Fermi level: -5.69771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.56880    0.04800
  0   319     -5.56550    0.04677
  0   320     -5.55092    0.04161
  0   321     -5.49379    0.02559

  1   318     -5.80922    0.33470
  1   319     -5.79142    0.31934
  1   320     -5.73491    0.26309
  1   321     -5.72779    0.25539



Forces in eV/Ang:
  0 O    -0.00000    0.00666    0.79289
  1 Mo    0.00000   -0.00443   -3.07884
  2 Mo    0.00000   -0.00150    2.34815
  3 O     2.46654    0.00065   -0.42304
  4 O    -2.46654    0.00065   -0.42304
  5 O     0.00000   -0.01832    2.33931
  6 O    -0.00000    0.00333   -3.02710
  7 Mo    0.00000   -0.18128   -0.16760
  8 Mo   -0.00000    0.06010   -0.15169
  9 O     2.62788    0.01759   -0.24918
 10 O    -2.62788    0.01759   -0.24918
 11 O     0.00000   -0.04149    2.20004
 12 O    -0.00000    0.03717    0.01239
 13 Mo    0.00000   -0.15936   -0.05383
 14 Mo   -0.00000    0.02507   -0.02211
 15 O     0.00518    0.01228    0.00633
 16 O    -0.00518    0.01228    0.00633
 17 O    -0.00000    0.35276   -0.38215
 18 O    -0.00000    0.01612    0.01332
 19 Mo   -0.00000    0.03201    0.50119
 20 Mo    0.00000   -0.27352    1.50739
 21 O    -0.39847   -0.03103   -0.18345
 22 O     0.39847   -0.03103   -0.18345
 23 O     0.00000   -0.23443   -0.28363
 24 O     0.00000   -0.00149    0.79650
 25 Mo    0.00000   -0.02539   -3.11645
 26 Mo    0.00000   -0.00155    2.35778
 27 O     2.47211   -0.00128   -0.42343
 28 O    -2.47211   -0.00128   -0.42343
 29 O    -0.00000    0.01282    2.32280
 30 O     0.00000   -0.01786   -3.00699
 31 Mo   -0.00000    0.26013   -0.08110
 32 Mo    0.00000   -0.00572    0.05446
 33 O     2.61300   -0.02822   -0.26608
 34 O    -2.61300   -0.02822   -0.26608
 35 O    -0.00000    0.02925    2.20806
 36 O     0.00000   -0.01404    0.04152
 37 Mo    0.00000   -0.11531   -0.03016
 38 Mo   -0.00000    0.00932    0.03894
 39 O     0.00764   -0.01352    0.00965
 40 O    -0.00764   -0.01352    0.00965
 41 O    -0.00000    0.05794    0.47303
 42 O    -0.00000    0.00857   -0.11012
 43 Mo   -0.00000    0.11318   -0.10990
 44 Mo    0.00000   -1.16307    0.35740
 45 O    -0.08018    0.41182    0.36125
 46 O     0.08018    0.41182    0.36125
 47 O    -0.00000    0.11166   -0.12881
 48 O     0.00000   -0.00615    0.78619
 49 Mo   -0.00000    0.02343   -3.10320
 50 Mo   -0.00000    0.00397    2.33909
 51 O     2.46603    0.00006   -0.42568
 52 O    -2.46603    0.00006   -0.42568
 53 O    -0.00000    0.01390    2.32583
 54 O    -0.00000    0.00993   -2.99749
 55 Mo    0.00000   -0.03292    0.13732
 56 Mo    0.00000   -0.02856   -0.00824
 57 O     2.60432    0.02512   -0.28195
 58 O    -2.60432    0.02512   -0.28195
 59 O     0.00000   -0.06932    2.43484
 60 O     0.00000   -0.00787    0.00515
 61 Mo   -0.00000    0.19283   -0.09164
 62 Mo    0.00000   -0.01807   -0.03450
 63 O     0.00061    0.00300    0.03085
 64 O    -0.00061    0.00300    0.03085
 65 O     0.00000   -0.06568   -0.03869
 66 O    -0.00000    0.03256    0.02917
 67 Mo    0.00000   -0.19211    0.02572
 68 Mo    0.00000   -0.10073    0.19489
 69 O    -0.13263   -0.35638    0.60873
 70 O     0.13263   -0.35638    0.60873
 71 O    -0.00000    0.12880   -0.14295
 72 N     0.00000   -0.05593   -0.30142
 73 N    -0.00000    0.43609   -0.48035
 74 O    -0.00000    0.73474   -2.66590

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.333050   24.589333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.051132   25.550983    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.480811   25.298873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:22:10  -1.87   +inf  -633.105234    4      1      
iter:   2  10:24:40  -2.40  -2.82  -633.094119    4      1      
iter:   3  10:27:09  -2.69  -2.61  -633.148346    4      1      
iter:   4  10:29:38  -2.83  -2.57  -633.426875    3      1      
iter:   5  10:32:07  -3.10  -2.30  -633.025641    3      1      
iter:   6  10:34:36  -3.35  -3.20  -633.011732    2      1      
iter:   7  10:37:03  -3.73  -3.15  -633.019137    3      1      
iter:   8  10:39:30  -3.77  -3.14  -633.007923    2      1      
iter:   9  10:41:57  -3.91  -3.23  -633.005954    3      1      
iter:  10  10:44:22  -3.73  -3.57  -633.007276    3      1      
iter:  11  10:46:48  -4.14  -3.55  -633.005806    3      1      
iter:  12  10:49:13  -4.55  -3.64  -633.004872    3      1      
iter:  13  10:51:38  -4.79  -3.78  -633.007920    2      1      
iter:  14  10:54:04  -5.21  -3.63  -633.005991    2      1      
iter:  15  10:56:31  -5.18  -4.04  -633.005142    2      1      
iter:  16  10:58:58  -5.48  -4.12  -633.005669    2      1      
iter:  17  11:01:26  -5.88  -4.19  -633.005612    2      1      
iter:  18  11:03:53  -5.93  -4.33  -633.005105    2      1      
iter:  19  11:06:04  -6.32  -4.31  -633.005629    2      1      
iter:  20  11:08:14  -6.64  -4.50  -633.005649    2      1      
iter:  21  11:10:23  -6.76  -4.48  -633.005493    2      1      
iter:  22  11:12:32  -7.11  -4.83  -633.005621    2      1      
iter:  23  11:14:42  -7.32  -4.60  -633.005525    2      1      
iter:  24  11:16:52  -7.28  -4.94  -633.005349    2      1      
iter:  25  11:19:01  -7.73  -4.78  -633.005511    2      1      

Converged after 25 iterations.

Dipole moment: (-59.247920, -42.396988, -0.846795) |e|*Ang

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

Kinetic:       +197.198594
Potential:     -407.723695
External:        +0.000000
XC:            -434.807669
Entropy (-ST):   -1.396274
Local:          +13.025395
--------------------------
Free energy:   -633.703648
Extrapolated:  -633.005511

Fermi level: -5.67222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.55166    0.05122
  0   319     -5.54293    0.04786
  0   320     -5.52787    0.04245
  0   321     -5.46861    0.02566

  1   318     -5.78439    0.33524
  1   319     -5.76575    0.31917
  1   320     -5.71776    0.27196
  1   321     -5.70052    0.25346



Forces in eV/Ang:
  0 O    -0.00000    0.00674    0.79241
  1 Mo    0.00000   -0.00367   -3.07953
  2 Mo    0.00000   -0.00145    2.34617
  3 O     2.46532    0.00064   -0.42386
  4 O    -2.46532    0.00064   -0.42386
  5 O     0.00000   -0.01827    2.33928
  6 O    -0.00000    0.00365   -3.02939
  7 Mo    0.00000   -0.18154   -0.16752
  8 Mo   -0.00000    0.06022   -0.15472
  9 O     2.62819    0.01777   -0.24950
 10 O    -2.62819    0.01777   -0.24950
 11 O     0.00000   -0.04205    2.19975
 12 O    -0.00000    0.04102    0.01374
 13 Mo    0.00000   -0.18474   -0.05867
 14 Mo   -0.00000    0.02666   -0.02347
 15 O     0.00766    0.01423    0.00676
 16 O    -0.00766    0.01423    0.00676
 17 O    -0.00000    0.39811   -0.41762
 18 O    -0.00000    0.01876    0.01642
 19 Mo   -0.00000    0.03518    0.51457
 20 Mo    0.00000   -0.34058    1.68862
 21 O    -0.41660   -0.04157   -0.20433
 22 O     0.41660   -0.04157   -0.20433
 23 O     0.00000   -0.24146   -0.27379
 24 O     0.00000   -0.00146    0.79627
 25 Mo    0.00000   -0.02634   -3.11759
 26 Mo    0.00000   -0.00135    2.35559
 27 O     2.47095   -0.00131   -0.42424
 28 O    -2.47095   -0.00131   -0.42424
 29 O    -0.00000    0.01279    2.32233
 30 O     0.00000   -0.01777   -3.00910
 31 Mo   -0.00000    0.26010   -0.08089
 32 Mo    0.00000   -0.00599    0.05180
 33 O     2.61383   -0.02762   -0.26661
 34 O    -2.61383   -0.02762   -0.26661
 35 O    -0.00000    0.02907    2.20753
 36 O     0.00000   -0.01763    0.04533
 37 Mo    0.00000   -0.12305   -0.02284
 38 Mo   -0.00000    0.01389    0.04099
 39 O     0.00824   -0.01520    0.00911
 40 O    -0.00824   -0.01520    0.00911
 41 O    -0.00000    0.05332    0.48201
 42 O    -0.00000    0.00932   -0.11301
 43 Mo   -0.00000    0.10854   -0.13773
 44 Mo    0.00000   -1.14696   -0.14647
 45 O    -0.05301    0.43343    0.36281
 46 O     0.05301    0.43343    0.36281
 47 O    -0.00000    0.09893   -0.11011
 48 O     0.00000   -0.00649    0.78597
 49 Mo   -0.00000    0.02400   -3.10396
 50 Mo   -0.00000    0.00389    2.33672
 51 O     2.46485    0.00001   -0.42653
 52 O    -2.46485    0.00001   -0.42653
 53 O    -0.00000    0.01358    2.32419
 54 O    -0.00000    0.01033   -2.99882
 55 Mo    0.00000   -0.03334    0.13761
 56 Mo    0.00000   -0.02795   -0.01239
 57 O     2.60425    0.02489   -0.28241
 58 O    -2.60425    0.02489   -0.28241
 59 O     0.00000   -0.06867    2.43460
 60 O     0.00000   -0.00785    0.00946
 61 Mo   -0.00000    0.21289   -0.09227
 62 Mo    0.00000   -0.02222   -0.03795
 63 O     0.00217    0.00163    0.03275
 64 O    -0.00217    0.00163    0.03275
 65 O     0.00000   -0.06843   -0.05197
 66 O    -0.00000    0.03448    0.03614
 67 Mo    0.00000   -0.18809   -0.01206
 68 Mo    0.00000   -0.10248    0.20949
 69 O    -0.13455   -0.34957    0.63372
 70 O     0.13455   -0.34957    0.63372
 71 O    -0.00000    0.14170   -0.13310
 72 N    -0.00000    0.08888   -0.34902
 73 N    -0.00000    0.55696   -0.71528
 74 O    -0.00000    0.42936   -2.20164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.329841   24.579290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.074068   25.535337    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.442260   25.309542    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:24:26  -1.90   +inf  -633.391104    4      1      
iter:   2  11:26:53  -1.97  -2.35  -641.712492    4      1      
iter:   3  11:29:19  -2.24  -1.65  -633.728747    4      1      
iter:   4  11:31:44  -2.65  -2.12  -633.335138    3      1      
iter:   5  11:34:09  -3.02  -2.34  -633.057713    4      1      
iter:   6  11:36:40  -3.44  -2.78  -633.038005    3      1      
iter:   7  11:39:06  -3.34  -2.87  -633.004940    3      1      
iter:   8  11:41:30  -3.32  -2.92  -632.990818    3      1      
iter:   9  11:43:56  -3.60  -3.26  -632.991685    2      1      
iter:  10  11:46:24  -3.81  -3.13  -632.996825    3      1      
iter:  11  11:48:52  -3.79  -3.18  -633.002335    3      1      
iter:  12  11:51:19  -3.91  -3.06  -632.991084    3      1      
iter:  13  11:53:46  -3.98  -2.99  -632.985912    3      1      
iter:  14  11:56:12  -4.42  -3.51  -632.986876    3      1      
iter:  15  11:58:37  -4.72  -3.74  -632.986440    2      1      
iter:  16  12:01:03  -5.02  -3.86  -632.985039    2      1      
iter:  17  12:03:29  -5.17  -3.91  -632.985744    2      1      
iter:  18  12:05:56  -5.61  -4.15  -632.985321    2      1      
iter:  19  12:08:28  -5.92  -4.27  -632.985579    2      1      
iter:  20  12:10:49  -6.17  -4.21  -632.985600    2      1      
iter:  21  12:12:59  -6.37  -4.28  -632.985621    2      1      
iter:  22  12:15:09  -6.53  -4.39  -632.985255    2      1      
iter:  23  12:28:52  -6.91  -4.55  -632.985616    2      1      
iter:  24  12:31:02  -7.16  -4.46  -632.985474    2      1      
iter:  25  12:33:11  -7.08  -4.76  -632.985396    2      1      
iter:  26  12:35:20  -7.45  -4.83  -632.985341    2      1      

Converged after 26 iterations.

Dipole moment: (-59.247899, -42.377660, -0.803429) |e|*Ang

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

Kinetic:       +198.679209
Potential:     -408.568103
External:        +0.000000
XC:            -435.413848
Entropy (-ST):   -1.413689
Local:          +13.024246
--------------------------
Free energy:   -633.692185
Extrapolated:  -632.985341

Fermi level: -5.62991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.51870    0.05500
  0   319     -5.50111    0.04804
  0   320     -5.48792    0.04326
  0   321     -5.42671    0.02575

  1   318     -5.74247    0.33557
  1   319     -5.72337    0.31911
  1   320     -5.68370    0.28059
  1   321     -5.65768    0.25288



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.79083
  1 Mo    0.00000   -0.00329   -3.07660
  2 Mo    0.00000   -0.00145    2.34853
  3 O     2.46630    0.00062   -0.42322
  4 O    -2.46630    0.00062   -0.42322
  5 O     0.00000   -0.01809    2.34089
  6 O    -0.00000    0.00396   -3.02854
  7 Mo    0.00000   -0.18172   -0.16578
  8 Mo   -0.00000    0.06040   -0.15608
  9 O     2.62769    0.01800   -0.24838
 10 O    -2.62769    0.01800   -0.24838
 11 O     0.00000   -0.04262    2.19904
 12 O    -0.00000    0.04558    0.01575
 13 Mo    0.00000   -0.20838   -0.06472
 14 Mo   -0.00000    0.02815   -0.02555
 15 O     0.00907    0.01610    0.00692
 16 O    -0.00907    0.01610    0.00692
 17 O    -0.00000    0.43365   -0.44982
 18 O    -0.00000    0.02095    0.01879
 19 Mo   -0.00000    0.03793    0.51702
 20 Mo    0.00000   -0.40149    1.80623
 21 O    -0.42596   -0.05065   -0.22386
 22 O     0.42596   -0.05065   -0.22386
 23 O     0.00000   -0.24290   -0.25852
 24 O     0.00000   -0.00147    0.79484
 25 Mo    0.00000   -0.02708   -3.11516
 26 Mo    0.00000   -0.00113    2.35771
 27 O     2.47194   -0.00132   -0.42362
 28 O    -2.47194   -0.00132   -0.42362
 29 O    -0.00000    0.01260    2.32328
 30 O     0.00000   -0.01791   -3.00798
 31 Mo   -0.00000    0.25996   -0.07906
 32 Mo    0.00000   -0.00653    0.05092
 33 O     2.61418   -0.02724   -0.26578
 34 O    -2.61418   -0.02724   -0.26578
 35 O    -0.00000    0.02890    2.20673
 36 O     0.00000   -0.02192    0.04968
 37 Mo    0.00000   -0.13001   -0.01723
 38 Mo   -0.00000    0.01809    0.04210
 39 O     0.00804   -0.01711    0.00814
 40 O    -0.00804   -0.01711    0.00814
 41 O    -0.00000    0.04220    0.49067
 42 O    -0.00000    0.01038   -0.11495
 43 Mo   -0.00000    0.10046   -0.16895
 44 Mo    0.00000   -1.11729   -0.60856
 45 O    -0.01595    0.44742    0.35889
 46 O     0.01595    0.44742    0.35889
 47 O    -0.00000    0.08264   -0.08772
 48 O     0.00000   -0.00675    0.78447
 49 Mo   -0.00000    0.02465   -3.10107
 50 Mo   -0.00000    0.00384    2.33863
 51 O     2.46583   -0.00005   -0.42593
 52 O    -2.46583   -0.00005   -0.42593
 53 O    -0.00000    0.01333    2.32426
 54 O    -0.00000    0.01085   -2.99706
 55 Mo    0.00000   -0.03373    0.13954
 56 Mo    0.00000   -0.02732   -0.01541
 57 O     2.60354    0.02472   -0.28140
 58 O    -2.60354    0.02472   -0.28140
 59 O     0.00000   -0.06809    2.43406
 60 O     0.00000   -0.00905    0.01502
 61 Mo   -0.00000    0.23596   -0.09019
 62 Mo    0.00000   -0.02556   -0.04117
 63 O     0.00305    0.00040    0.03335
 64 O    -0.00305    0.00040    0.03335
 65 O     0.00000   -0.07002   -0.06810
 66 O    -0.00000    0.03554    0.04275
 67 Mo    0.00000   -0.18094   -0.05656
 68 Mo    0.00000   -0.09145    0.22317
 69 O    -0.13491   -0.33787    0.65230
 70 O     0.13491   -0.33787    0.65230
 71 O    -0.00000    0.15374   -0.12116
 72 N    -0.00000    0.25180   -0.27217
 73 N    -0.00000    0.38958   -0.78312
 74 O    -0.00000    0.43737   -1.77810

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.329562   24.565419    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.096519   25.516371    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.404377   25.322383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:48  -1.91   +inf  -633.890983    4      1      
iter:   2  12:43:16  -1.72  -2.17  -649.558439    36     1      
iter:   3  12:45:45  -1.95  -1.52  -635.441927    3      1      
iter:   4  12:48:12  -2.35  -1.87  -633.652995    4      1      
iter:   5  12:50:37  -2.75  -2.16  -633.130373    4      1      
iter:   6  12:53:01  -3.32  -2.51  -633.065743    3      1      
iter:   7  12:55:24  -3.36  -2.61  -632.983057    3      1      
iter:   8  12:57:48  -3.10  -2.96  -632.953447    3      1      
iter:   9  13:00:11  -3.53  -3.25  -632.963706    3      1      
iter:  10  13:02:32  -3.68  -2.88  -632.953264    3      1      
iter:  11  13:04:53  -3.66  -3.24  -632.953401    3      1      
iter:  12  13:07:15  -3.87  -3.23  -632.945113    3      1      
iter:  13  13:10:02  -3.89  -3.23  -632.944888    3      1      
iter:  14  13:12:29  -3.87  -3.51  -632.949412    3      1      
iter:  15  13:14:54  -4.24  -3.31  -632.943567    3      1      
iter:  16  13:17:19  -4.64  -3.70  -632.943293    2      1      
iter:  17  13:19:43  -5.06  -4.03  -632.944395    2      1      
iter:  18  13:21:54  -5.34  -3.85  -632.943250    2      1      
iter:  19  13:24:05  -5.49  -4.04  -632.943244    2      1      
iter:  20  13:26:17  -5.72  -4.08  -632.943413    2      1      
iter:  21  13:28:28  -6.03  -4.21  -632.943930    2      1      
iter:  22  13:30:39  -6.00  -4.07  -632.943606    2      1      
iter:  23  13:32:50  -6.31  -4.45  -632.943717    2      1      
iter:  24  13:35:02  -6.60  -4.37  -632.943282    2      1      
iter:  25  13:45:07  -6.91  -4.66  -632.943375    2      1      
iter:  26  13:47:17  -7.31  -4.82  -632.943408    2      1      
iter:  27  13:49:27  -7.32  -4.89  -632.943493    2      1      
iter:  28  13:51:36  -7.36  -4.92  -632.943368    2      1      
iter:  29  13:53:46  -7.56  -4.90  -632.943482    2      1      

Converged after 29 iterations.

Dipole moment: (-59.247772, -42.362491, -0.741562) |e|*Ang

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

Kinetic:       +201.244643
Potential:     -410.268109
External:        +0.000000
XC:            -436.226800
Entropy (-ST):   -1.426358
Local:          +13.019962
--------------------------
Free energy:   -633.656661
Extrapolated:  -632.943482

Fermi level: -5.57090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46616    0.05772
  0   319     -5.44177    0.04792
  0   320     -5.43090    0.04396
  0   321     -5.36829    0.02589

  1   318     -5.68447    0.33639
  1   319     -5.66426    0.31902
  1   320     -5.63245    0.28853
  1   321     -5.59821    0.25238



Forces in eV/Ang:
  0 O    -0.00000    0.00701    0.78918
  1 Mo    0.00000   -0.00325   -3.07597
  2 Mo    0.00000   -0.00152    2.34660
  3 O     2.46612    0.00060   -0.42409
  4 O    -2.46612    0.00060   -0.42409
  5 O     0.00000   -0.01778    2.34137
  6 O    -0.00000    0.00424   -3.02977
  7 Mo    0.00000   -0.18205   -0.16561
  8 Mo   -0.00000    0.06069   -0.15992
  9 O     2.62781    0.01821   -0.24849
 10 O    -2.62781    0.01821   -0.24849
 11 O     0.00000   -0.04298    2.19890
 12 O    -0.00000    0.05012    0.01769
 13 Mo    0.00000   -0.22943   -0.07014
 14 Mo   -0.00000    0.02967   -0.02670
 15 O     0.01118    0.01785    0.00762
 16 O    -0.01118    0.01785    0.00762
 17 O    -0.00000    0.45685   -0.47506
 18 O    -0.00000    0.02329    0.02231
 19 Mo   -0.00000    0.03892    0.51457
 20 Mo    0.00000   -0.45179    1.83877
 21 O    -0.42737   -0.06033   -0.24152
 22 O     0.42737   -0.06033   -0.24152
 23 O     0.00000   -0.24075   -0.23595
 24 O     0.00000   -0.00148    0.79324
 25 Mo    0.00000   -0.02769   -3.11510
 26 Mo    0.00000   -0.00093    2.35560
 27 O     2.47171   -0.00131   -0.42451
 28 O    -2.47171   -0.00131   -0.42451
 29 O    -0.00000    0.01229    2.32323
 30 O     0.00000   -0.01793   -3.00906
 31 Mo   -0.00000    0.25993   -0.07894
 32 Mo    0.00000   -0.00716    0.04782
 33 O     2.61541   -0.02693   -0.26635
 34 O    -2.61541   -0.02693   -0.26635
 35 O    -0.00000    0.02882    2.20691
 36 O     0.00000   -0.02642    0.05421
 37 Mo    0.00000   -0.13578   -0.01216
 38 Mo   -0.00000    0.02211    0.04246
 39 O     0.00891   -0.01870    0.00826
 40 O    -0.00891   -0.01870    0.00826
 41 O    -0.00000    0.02535    0.49778
 42 O    -0.00000    0.01154   -0.11424
 43 Mo   -0.00000    0.09116   -0.19983
 44 Mo    0.00000   -1.05317   -1.00815
 45 O     0.02740    0.45712    0.34658
 46 O    -0.02740    0.45712    0.34658
 47 O    -0.00000    0.06474   -0.05959
 48 O     0.00000   -0.00700    0.78277
 49 Mo   -0.00000    0.02542   -3.10047
 50 Mo   -0.00000    0.00382    2.33635
 51 O     2.46561   -0.00012   -0.42684
 52 O    -2.46561   -0.00012   -0.42684
 53 O    -0.00000    0.01314    2.32343
 54 O    -0.00000    0.01117   -2.99750
 55 Mo    0.00000   -0.03399    0.13988
 56 Mo    0.00000   -0.02692   -0.02098
 57 O     2.60364    0.02453   -0.28169
 58 O    -2.60364    0.02453   -0.28169
 59 O     0.00000   -0.06767    2.43408
 60 O     0.00000   -0.01118    0.02078
 61 Mo   -0.00000    0.25993   -0.08407
 62 Mo    0.00000   -0.02875   -0.04366
 63 O     0.00492   -0.00105    0.03443
 64 O    -0.00492   -0.00105    0.03443
 65 O     0.00000   -0.07042   -0.08545
 66 O    -0.00000    0.03573    0.04941
 67 Mo    0.00000   -0.17038   -0.10134
 68 Mo    0.00000   -0.07492    0.23990
 69 O    -0.13395   -0.32308    0.66905
 70 O     0.13395   -0.32308    0.66905
 71 O    -0.00000    0.16423   -0.10407
 72 N    -0.00000    0.31455   -0.16030
 73 N     0.00000   -0.50845   -0.62986
 74 O    -0.00000    1.22355   -1.51972

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.333083   24.567180    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.084863   25.519487    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.425763   25.320515    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:14  -2.27   +inf  -633.143743    4      1      
iter:   2  14:01:43  -2.58  -2.57  -635.460892    4      1      
iter:   3  14:04:12  -2.79  -1.91  -633.281538    4      1      
iter:   4  14:06:38  -3.21  -2.40  -633.005509    3      1      
iter:   5  14:23:58  -3.42  -3.10  -632.976879    3      1      
iter:   6  14:26:24  -3.63  -3.05  -632.971931    3      1      
iter:   7  14:28:48  -3.91  -3.30  -632.974271    2      1      
iter:   8  14:44:52  -4.31  -3.10  -632.977638    3      1      
iter:   9  14:47:01  -4.16  -3.21  -632.975767    3      1      
iter:  10  14:49:10  -4.42  -3.37  -632.970674    3      1      
iter:  11  14:51:15  -4.14  -3.31  -632.968761    3      1      
iter:  12  14:53:25  -4.14  -3.60  -632.973870    3      1      
iter:  13  14:55:34  -4.47  -3.41  -632.970357    2      1      
iter:  14  14:57:42  -5.03  -3.91  -632.969526    2      1      
iter:  15  14:59:49  -5.27  -4.30  -632.970399    2      1      
iter:  16  15:01:57  -5.63  -3.97  -632.969532    2      1      
iter:  17  15:04:04  -5.93  -4.29  -632.969503    2      1      
iter:  18  15:06:11  -6.25  -4.34  -632.969478    2      1      
iter:  19  15:08:19  -6.21  -4.56  -632.969752    2      1      
iter:  20  15:10:26  -6.25  -4.51  -632.969436    2      1      
iter:  21  15:12:33  -6.67  -4.53  -632.969609    2      1      
iter:  22  15:14:41  -6.99  -4.84  -632.969615    2      1      
iter:  23  15:16:48  -7.21  -4.89  -632.969633    2      1      
iter:  24  15:18:56  -7.29  -4.85  -632.969423    2      1      
iter:  25  15:21:03  -7.56  -4.64  -632.969590    2      1      

Converged after 25 iterations.

Dipole moment: (-59.247861, -42.372311, -0.770887) |e|*Ang

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

Kinetic:       +200.258053
Potential:     -409.652066
External:        +0.000000
XC:            -435.883371
Entropy (-ST):   -1.421223
Local:          +13.018405
--------------------------
Free energy:   -633.680202
Extrapolated:  -632.969590

Fermi level: -5.59890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.49174    0.05669
  0   319     -5.46981    0.04793
  0   320     -5.45822    0.04372
  0   321     -5.39623    0.02587

  1   318     -5.71225    0.33622
  1   319     -5.69240    0.31916
  1   320     -5.65709    0.28511
  1   321     -5.62622    0.25239



Forces in eV/Ang:
  0 O    -0.00000    0.00692    0.79002
  1 Mo    0.00000   -0.00312   -3.07617
  2 Mo    0.00000   -0.00148    2.34730
  3 O     2.46617    0.00062   -0.42370
  4 O    -2.46617    0.00062   -0.42370
  5 O     0.00000   -0.01792    2.34104
  6 O    -0.00000    0.00411   -3.02927
  7 Mo    0.00000   -0.18186   -0.16586
  8 Mo   -0.00000    0.06039   -0.15870
  9 O     2.62792    0.01812   -0.24861
 10 O    -2.62792    0.01812   -0.24861
 11 O     0.00000   -0.04277    2.19920
 12 O    -0.00000    0.04773    0.01671
 13 Mo    0.00000   -0.21904   -0.06475
 14 Mo   -0.00000    0.02894   -0.02605
 15 O     0.01015    0.01669    0.00686
 16 O    -0.01015    0.01669    0.00686
 17 O    -0.00000    0.45208   -0.46898
 18 O    -0.00000    0.02212    0.02049
 19 Mo   -0.00000    0.03766    0.51572
 20 Mo    0.00000   -0.44372    1.76976
 21 O    -0.42752   -0.05729   -0.23219
 22 O     0.42752   -0.05729   -0.23219
 23 O     0.00000   -0.24493   -0.24430
 24 O     0.00000   -0.00146    0.79416
 25 Mo    0.00000   -0.02757   -3.11500
 26 Mo    0.00000   -0.00101    2.35639
 27 O     2.47180   -0.00133   -0.42410
 28 O    -2.47180   -0.00133   -0.42410
 29 O    -0.00000    0.01248    2.32319
 30 O     0.00000   -0.01785   -3.00865
 31 Mo   -0.00000    0.25991   -0.07919
 32 Mo    0.00000   -0.00666    0.04872
 33 O     2.61481   -0.02703   -0.26624
 34 O    -2.61481   -0.02703   -0.26624
 35 O    -0.00000    0.02879    2.20688
 36 O     0.00000   -0.02367    0.05210
 37 Mo    0.00000   -0.13615   -0.01248
 38 Mo   -0.00000    0.02004    0.04210
 39 O     0.00836   -0.01755    0.00779
 40 O    -0.00836   -0.01755    0.00779
 41 O    -0.00000    0.03554    0.49394
 42 O    -0.00000    0.01030   -0.11444
 43 Mo   -0.00000    0.09671   -0.19005
 44 Mo    0.00000   -1.05769   -0.82624
 45 O     0.00584    0.45732    0.35201
 46 O    -0.00584    0.45732    0.35201
 47 O    -0.00000    0.07368   -0.07580
 48 O     0.00000   -0.00689    0.78373
 49 Mo   -0.00000    0.02508   -3.10066
 50 Mo   -0.00000    0.00380    2.33722
 51 O     2.46569   -0.00008   -0.42641
 52 O    -2.46569   -0.00008   -0.42641
 53 O    -0.00000    0.01316    2.32382
 54 O    -0.00000    0.01094   -2.99740
 55 Mo    0.00000   -0.03387    0.13943
 56 Mo    0.00000   -0.02707   -0.01903
 57 O     2.60362    0.02464   -0.28174
 58 O    -2.60362    0.02464   -0.28174
 59 O     0.00000   -0.06779    2.43417
 60 O     0.00000   -0.00967    0.01811
 61 Mo   -0.00000    0.24563   -0.08636
 62 Mo    0.00000   -0.02725   -0.04284
 63 O     0.00402   -0.00026    0.03381
 64 O    -0.00402   -0.00026    0.03381
 65 O     0.00000   -0.06898   -0.07653
 66 O    -0.00000    0.03694    0.04615
 67 Mo    0.00000   -0.17711   -0.08058
 68 Mo    0.00000   -0.09458    0.22922
 69 O    -0.13251   -0.33024    0.66090
 70 O     0.13251   -0.33024    0.66090
 71 O    -0.00000    0.16177   -0.11068
 72 N    -0.00000    0.20219   -0.27782
 73 N    -0.00000    0.13017   -0.41632
 74 O    -0.00000    0.68106   -1.65871

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.338736   24.563541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.081983   25.517894    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.428748   25.322870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:23  -3.53   +inf  -632.975184    3      1      
iter:   2  15:28:47  -3.54  -3.09  -633.370489    3      1      
iter:   3  15:31:10  -3.80  -2.31  -632.970663    3      1      
iter:   4  15:33:33  -4.31  -3.38  -632.969815    2      1      
iter:   5  15:35:54  -4.43  -3.49  -632.973894    2      1      
iter:   6  15:38:16  -4.92  -3.50  -632.970259    2      1      
iter:   7  15:40:39  -5.29  -3.83  -632.970212    3      1      
iter:   8  15:43:01  -5.55  -4.24  -632.970038    2      1      
iter:   9  15:45:25  -5.49  -4.44  -632.969538    2      1      
iter:  10  15:47:48  -5.44  -3.95  -632.969932    2      1      
iter:  11  15:50:12  -5.85  -4.52  -632.970125    2      1      
iter:  12  15:52:36  -6.27  -4.69  -632.969884    2      1      
iter:  13  15:54:59  -6.58  -4.63  -632.970077    2      1      
iter:  14  15:57:08  -6.83  -4.76  -632.969996    2      1      
iter:  15  15:59:15  -7.19  -4.93  -632.970079    2      1      
iter:  16  16:01:22  -7.28  -5.05  -632.969981    2      1      
iter:  17  16:03:30  -7.60  -4.86  -632.970067    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247838, -42.374770, -0.771039) |e|*Ang

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

Kinetic:       +200.510182
Potential:     -409.871151
External:        +0.000000
XC:            -435.915892
Entropy (-ST):   -1.420576
Local:          +13.017081
--------------------------
Free energy:   -633.680355
Extrapolated:  -632.970067

Fermi level: -5.59898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.49167    0.05662
  0   319     -5.46986    0.04792
  0   320     -5.45837    0.04374
  0   321     -5.39643    0.02590

  1   318     -5.71245    0.33631
  1   319     -5.69255    0.31921
  1   320     -5.65704    0.28497
  1   321     -5.62619    0.25227



Forces in eV/Ang:
  0 O    -0.00000    0.00690    0.79015
  1 Mo    0.00000   -0.00305   -3.07618
  2 Mo    0.00000   -0.00147    2.34768
  3 O     2.46614    0.00062   -0.42358
  4 O    -2.46614    0.00062   -0.42358
  5 O     0.00000   -0.01792    2.34098
  6 O    -0.00000    0.00409   -3.02892
  7 Mo    0.00000   -0.18187   -0.16558
  8 Mo   -0.00000    0.06035   -0.15860
  9 O     2.62773    0.01806   -0.24848
 10 O    -2.62773    0.01806   -0.24848
 11 O     0.00000   -0.04277    2.19903
 12 O    -0.00000    0.04751    0.01650
 13 Mo    0.00000   -0.21671   -0.06171
 14 Mo   -0.00000    0.02883   -0.02547
 15 O     0.00997    0.01635    0.00686
 16 O    -0.00997    0.01635    0.00686
 17 O    -0.00000    0.45266   -0.46819
 18 O    -0.00000    0.02190    0.01996
 19 Mo   -0.00000    0.03680    0.51259
 20 Mo    0.00000   -0.43292    1.74954
 21 O    -0.42906   -0.05892   -0.23211
 22 O     0.42906   -0.05892   -0.23211
 23 O     0.00000   -0.24449   -0.24192
 24 O     0.00000   -0.00145    0.79434
 25 Mo    0.00000   -0.02757   -3.11490
 26 Mo    0.00000   -0.00104    2.35675
 27 O     2.47178   -0.00134   -0.42397
 28 O    -2.47178   -0.00134   -0.42397
 29 O    -0.00000    0.01249    2.32324
 30 O     0.00000   -0.01788   -3.00833
 31 Mo   -0.00000    0.25994   -0.07895
 32 Mo    0.00000   -0.00653    0.04856
 33 O     2.61440   -0.02697   -0.26603
 34 O    -2.61440   -0.02697   -0.26603
 35 O    -0.00000    0.02880    2.20656
 36 O     0.00000   -0.02305    0.05208
 37 Mo    0.00000   -0.13851   -0.01187
 38 Mo   -0.00000    0.01990    0.04210
 39 O     0.00816   -0.01723    0.00778
 40 O    -0.00816   -0.01723    0.00778
 41 O    -0.00000    0.03834    0.49386
 42 O    -0.00000    0.01000   -0.11383
 43 Mo   -0.00000    0.09894   -0.19107
 44 Mo    0.00000   -1.05349   -0.81890
 45 O     0.00356    0.46200    0.35540
 46 O    -0.00356    0.46200    0.35540
 47 O    -0.00000    0.07330   -0.07561
 48 O     0.00000   -0.00689    0.78391
 49 Mo   -0.00000    0.02501   -3.10071
 50 Mo   -0.00000    0.00380    2.33761
 51 O     2.46569   -0.00006   -0.42628
 52 O    -2.46569   -0.00006   -0.42628
 53 O    -0.00000    0.01314    2.32404
 54 O    -0.00000    0.01092   -2.99714
 55 Mo    0.00000   -0.03386    0.13965
 56 Mo    0.00000   -0.02708   -0.01925
 57 O     2.60342    0.02469   -0.28150
 58 O    -2.60342    0.02469   -0.28150
 59 O     0.00000   -0.06775    2.43379
 60 O     0.00000   -0.00964    0.01836
 61 Mo   -0.00000    0.24261   -0.08635
 62 Mo    0.00000   -0.02722   -0.04257
 63 O     0.00381   -0.00007    0.03424
 64 O    -0.00381   -0.00007    0.03424
 65 O     0.00000   -0.06861   -0.07468
 66 O    -0.00000    0.03724    0.04607
 67 Mo    0.00000   -0.17880   -0.08059
 68 Mo    0.00000   -0.10885    0.22204
 69 O    -0.13009   -0.33071    0.65998
 70 O     0.13009   -0.33071    0.65998
 71 O    -0.00000    0.16306   -0.11034
 72 N    -0.00000    0.08654   -0.44165
 73 N    -0.00000    0.31250   -0.27444
 74 O    -0.00000    0.62056   -1.66646

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.357514   24.541578    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.074764   25.509650    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.434804   25.331187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:08:51  -2.56   +inf  -633.028236    3      1      
iter:   2  16:11:16  -2.67  -2.69  -635.207537    3      1      
iter:   3  16:13:40  -3.04  -1.93  -632.976995    3      1      
iter:   4  16:16:04  -3.50  -3.06  -632.977656    3      1      
iter:   5  16:18:28  -3.68  -3.23  -632.971751    3      1      
iter:   6  16:20:51  -3.91  -3.09  -632.971380    3      1      
iter:   7  16:23:13  -4.39  -3.57  -632.970509    3      1      
iter:   8  16:25:34  -4.55  -3.77  -632.969746    2      1      
iter:   9  16:27:55  -4.70  -3.89  -632.970533    2      1      
iter:  10  16:30:18  -4.74  -3.72  -632.968691    3      1      
iter:  11  16:32:40  -5.15  -3.58  -632.968947    2      1      
iter:  12  16:35:02  -5.44  -4.09  -632.969182    2      1      
iter:  13  16:37:26  -5.63  -4.35  -632.968843    2      1      
iter:  14  16:39:49  -5.91  -4.15  -632.969525    2      1      
iter:  15  16:42:13  -6.18  -4.31  -632.969265    2      1      
iter:  16  16:44:37  -6.39  -4.55  -632.969205    2      1      
iter:  17  16:47:01  -6.59  -4.58  -632.969318    2      1      
iter:  18  16:49:23  -6.78  -4.76  -632.969400    2      1      
iter:  19  16:51:46  -7.00  -4.67  -632.969259    2      1      
iter:  20  16:54:05  -7.32  -4.96  -632.969394    2      1      
iter:  21  16:56:13  -7.43  -4.71  -632.969256    2      1      

Converged after 21 iterations.

Dipole moment: (-59.247885, -42.375977, -0.768688) |e|*Ang

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

Kinetic:       +201.200181
Potential:     -410.454790
External:        +0.000000
XC:            -436.019031
Entropy (-ST):   -1.419064
Local:          +13.013916
--------------------------
Free energy:   -633.678788
Extrapolated:  -632.969256

Fermi level: -5.59667

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.48958    0.05672
  0   319     -5.46751    0.04790
  0   320     -5.45610    0.04376
  0   321     -5.39429    0.02594

  1   318     -5.71035    0.33648
  1   319     -5.69035    0.31931
  1   320     -5.65475    0.28500
  1   321     -5.62349    0.25184



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.79006
  1 Mo    0.00000   -0.00267   -3.07566
  2 Mo    0.00000   -0.00137    2.34823
  3 O     2.46656    0.00062   -0.42346
  4 O    -2.46656    0.00062   -0.42346
  5 O     0.00000   -0.01796    2.34132
  6 O    -0.00000    0.00411   -3.02799
  7 Mo    0.00000   -0.18176   -0.16521
  8 Mo   -0.00000    0.06003   -0.15756
  9 O     2.62734    0.01777   -0.24828
 10 O    -2.62734    0.01777   -0.24828
 11 O     0.00000   -0.04288    2.19917
 12 O    -0.00000    0.04660    0.01553
 13 Mo    0.00000   -0.20876   -0.05413
 14 Mo   -0.00000    0.02859   -0.02464
 15 O     0.01021    0.01544    0.00571
 16 O    -0.01021    0.01544    0.00571
 17 O    -0.00000    0.45338   -0.48781
 18 O    -0.00000    0.02180    0.02015
 19 Mo   -0.00000    0.03605    0.51051
 20 Mo    0.00000   -0.40664    1.67194
 21 O    -0.43517   -0.07333   -0.23950
 22 O     0.43517   -0.07333   -0.23950
 23 O     0.00000   -0.24888   -0.23438
 24 O     0.00000   -0.00144    0.79445
 25 Mo    0.00000   -0.02778   -3.11404
 26 Mo    0.00000   -0.00109    2.35720
 27 O     2.47226   -0.00139   -0.42379
 28 O    -2.47226   -0.00139   -0.42379
 29 O    -0.00000    0.01257    2.32387
 30 O     0.00000   -0.01791   -3.00745
 31 Mo   -0.00000    0.25997   -0.07871
 32 Mo    0.00000   -0.00603    0.04842
 33 O     2.61342   -0.02670   -0.26562
 34 O    -2.61342   -0.02670   -0.26562
 35 O    -0.00000    0.02876    2.20632
 36 O     0.00000   -0.02168    0.05214
 37 Mo    0.00000   -0.14342   -0.01088
 38 Mo   -0.00000    0.02006    0.04148
 39 O     0.00793   -0.01616    0.00627
 40 O    -0.00793   -0.01616    0.00627
 41 O    -0.00000    0.04410    0.50405
 42 O    -0.00000    0.00835   -0.11308
 43 Mo   -0.00000    0.10233   -0.20132
 44 Mo    0.00000   -1.00944   -0.83300
 45 O     0.00994    0.48291    0.35309
 46 O    -0.00994    0.48291    0.35309
 47 O    -0.00000    0.07147   -0.07631
 48 O     0.00000   -0.00690    0.78404
 49 Mo   -0.00000    0.02491   -3.10021
 50 Mo   -0.00000    0.00374    2.33807
 51 O     2.46619   -0.00001   -0.42609
 52 O    -2.46619   -0.00001   -0.42609
 53 O    -0.00000    0.01302    2.32518
 54 O    -0.00000    0.01082   -2.99631
 55 Mo    0.00000   -0.03391    0.13976
 56 Mo    0.00000   -0.02706   -0.01971
 57 O     2.60289    0.02483   -0.28099
 58 O    -2.60289    0.02483   -0.28099
 59 O     0.00000   -0.06752    2.43341
 60 O     0.00000   -0.00967    0.01912
 61 Mo   -0.00000    0.23161   -0.08815
 62 Mo    0.00000   -0.02758   -0.04376
 63 O     0.00334    0.00028    0.03420
 64 O    -0.00334    0.00028    0.03420
 65 O     0.00000   -0.06875   -0.07097
 66 O    -0.00000    0.03931    0.04719
 67 Mo    0.00000   -0.17972   -0.08489
 68 Mo    0.00000   -0.15795    0.20637
 69 O    -0.12108   -0.33005    0.66230
 70 O     0.12108   -0.33005    0.66230
 71 O    -0.00000    0.16936   -0.10653
 72 N     0.00000   -0.09744   -0.51167
 73 N    -0.00000    0.65505   -0.14191
 74 O    -0.00000    0.45530   -1.70398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.380028   24.511696    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.074127   25.496318    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.431834   25.344930    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:01:34  -2.37   +inf  -633.208025    4      1      
iter:   2  17:03:59  -2.16  -2.39  -641.045220    4      1      
iter:   3  17:06:23  -2.50  -1.67  -633.022398    3      1      
iter:   4  17:08:47  -3.07  -2.60  -633.061560    3      1      
iter:   5  17:11:10  -3.47  -2.61  -632.967550    3      1      
iter:   6  17:13:33  -3.71  -3.11  -632.956744    3      1      
iter:   7  17:15:55  -3.97  -3.57  -632.954814    2      1      
iter:   8  17:18:16  -4.12  -3.58  -632.957327    2      1      
iter:   9  17:20:38  -4.25  -3.47  -632.954114    3      1      
iter:  10  17:23:01  -4.36  -3.60  -632.954272    3      1      
iter:  11  17:25:23  -4.67  -3.61  -632.955770    3      1      
iter:  12  17:27:46  -4.77  -3.66  -632.954957    3      1      
iter:  13  17:30:09  -5.05  -3.91  -632.953557    2      1      
iter:  14  17:32:33  -5.46  -3.79  -632.954221    2      1      
iter:  15  17:34:57  -5.85  -4.26  -632.954253    2      1      
iter:  16  17:37:21  -5.83  -4.36  -632.953644    2      1      
iter:  17  17:39:44  -5.95  -3.96  -632.954480    2      1      
iter:  18  17:41:53  -6.22  -4.36  -632.954312    2      1      
iter:  19  17:44:01  -6.63  -4.29  -632.954398    2      1      
iter:  20  17:46:08  -6.86  -4.53  -632.954273    2      1      
iter:  21  17:48:15  -7.02  -4.82  -632.954292    2      1      
iter:  22  17:50:23  -6.96  -4.75  -632.953935    2      1      
iter:  23  17:52:30  -7.53  -4.38  -632.954174    2      1      

Converged after 23 iterations.

Dipole moment: (-59.247939, -42.371853, -0.751117) |e|*Ang

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

Kinetic:       +202.507643
Potential:     -411.445956
External:        +0.000000
XC:            -436.315977
Entropy (-ST):   -1.421135
Local:          +13.010683
--------------------------
Free energy:   -633.664742
Extrapolated:  -632.954174

Fermi level: -5.57963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.47447    0.05754
  0   319     -5.45068    0.04799
  0   320     -5.43980    0.04402
  0   321     -5.37752    0.02600

  1   318     -5.69390    0.33697
  1   319     -5.67366    0.31963
  1   320     -5.63984    0.28718
  1   321     -5.60619    0.25157



Forces in eV/Ang:
  0 O    -0.00000    0.00684    0.78914
  1 Mo    0.00000   -0.00216   -3.07563
  2 Mo    0.00000   -0.00129    2.34842
  3 O     2.46641    0.00062   -0.42385
  4 O    -2.46641    0.00062   -0.42385
  5 O     0.00000   -0.01799    2.34028
  6 O    -0.00000    0.00420   -3.02971
  7 Mo    0.00000   -0.18172   -0.16542
  8 Mo   -0.00000    0.05967   -0.15792
  9 O     2.62767    0.01742   -0.24901
 10 O    -2.62767    0.01742   -0.24901
 11 O     0.00000   -0.04316    2.19929
 12 O    -0.00000    0.04692    0.01468
 13 Mo    0.00000   -0.20397   -0.04374
 14 Mo   -0.00000    0.02873   -0.02230
 15 O     0.01110    0.01488    0.00475
 16 O    -0.01110    0.01488    0.00475
 17 O    -0.00000    0.45680   -0.52298
 18 O    -0.00000    0.02226    0.01995
 19 Mo   -0.00000    0.03516    0.50842
 20 Mo    0.00000   -0.38255    1.57657
 21 O    -0.44352   -0.09466   -0.25413
 22 O     0.44352   -0.09466   -0.25413
 23 O     0.00000   -0.25187   -0.21991
 24 O     0.00000   -0.00143    0.79377
 25 Mo    0.00000   -0.02821   -3.11375
 26 Mo    0.00000   -0.00106    2.35722
 27 O     2.47216   -0.00145   -0.42413
 28 O    -2.47216   -0.00145   -0.42413
 29 O    -0.00000    0.01265    2.32297
 30 O     0.00000   -0.01797   -3.00908
 31 Mo   -0.00000    0.25992   -0.07910
 32 Mo    0.00000   -0.00573    0.04700
 33 O     2.61336   -0.02624   -0.26633
 34 O    -2.61336   -0.02624   -0.26633
 35 O    -0.00000    0.02868    2.20590
 36 O     0.00000   -0.02168    0.05274
 37 Mo    0.00000   -0.15041   -0.00682
 38 Mo   -0.00000    0.02143    0.04274
 39 O     0.00798   -0.01552    0.00466
 40 O    -0.00798   -0.01552    0.00466
 41 O    -0.00000    0.04557    0.52083
 42 O    -0.00000    0.00744   -0.11238
 43 Mo   -0.00000    0.10477   -0.22100
 44 Mo    0.00000   -0.93961   -0.96116
 45 O     0.03051    0.51501    0.34513
 46 O    -0.03051    0.51501    0.34513
 47 O    -0.00000    0.06463   -0.06998
 48 O     0.00000   -0.00700    0.78339
 49 Mo   -0.00000    0.02497   -3.10016
 50 Mo   -0.00000    0.00366    2.33803
 51 O     2.46611    0.00003   -0.42643
 52 O    -2.46611    0.00003   -0.42643
 53 O    -0.00000    0.01281    2.32467
 54 O    -0.00000    0.01085   -2.99783
 55 Mo    0.00000   -0.03399    0.13914
 56 Mo    0.00000   -0.02678   -0.02230
 57 O     2.60294    0.02494   -0.28148
 58 O    -2.60294    0.02494   -0.28148
 59 O     0.00000   -0.06712    2.43301
 60 O     0.00000   -0.01060    0.02097
 61 Mo   -0.00000    0.22583   -0.08574
 62 Mo    0.00000   -0.02887   -0.04422
 63 O     0.00339    0.00037    0.03490
 64 O    -0.00339    0.00037    0.03490
 65 O     0.00000   -0.06881   -0.06924
 66 O    -0.00000    0.04153    0.05044
 67 Mo    0.00000   -0.17749   -0.10109
 68 Mo    0.00000   -0.21365    0.19170
 69 O    -0.11058   -0.32626    0.66749
 70 O     0.11058   -0.32626    0.66749
 71 O    -0.00000    0.17817   -0.09944
 72 N     0.00000   -0.20474   -0.50253
 73 N    -0.00000    0.75680    0.01525
 74 O    -0.00000    0.42061   -1.67900

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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  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    1.380110   24.508558    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.079442   25.495625    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.427257   25.346779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:57:50  -3.31   +inf  -632.966648    3      1      
iter:   2  18:00:16  -3.59  -3.11  -633.209833    3      1      
iter:   3  18:02:41  -3.78  -2.36  -632.956864    3      1      
iter:   4  18:05:06  -4.16  -3.57  -632.955334    3      1      
iter:   5  18:07:30  -4.37  -3.45  -632.957601    3      1      
iter:   6  18:09:54  -4.77  -3.46  -632.953045    3      1      
iter:   7  18:12:17  -5.16  -3.94  -632.952321    2      1      
iter:   8  18:14:40  -5.22  -3.88  -632.953312    2      1      
iter:   9  18:17:02  -5.21  -4.04  -632.952354    2      1      
iter:  10  18:19:23  -5.38  -3.66  -632.952201    2      1      
iter:  11  18:21:45  -5.60  -3.91  -632.952927    2      1      
iter:  12  18:24:07  -6.01  -4.41  -632.952941    2      1      
iter:  13  18:26:30  -6.44  -4.53  -632.952753    2      1      
iter:  14  18:28:52  -6.64  -4.57  -632.952914    2      1      
iter:  15  18:31:14  -7.02  -4.82  -632.952811    2      1      
iter:  16  18:33:24  -7.24  -4.95  -632.952772    2      1      
iter:  17  18:35:32  -7.48  -4.78  -632.952837    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247986, -42.366495, -0.743831) |e|*Ang

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

Kinetic:       +202.529915
Potential:     -411.422689
External:        +0.000000
XC:            -436.363883
Entropy (-ST):   -1.422584
Local:          +13.015113
--------------------------
Free energy:   -633.664129
Extrapolated:  -632.952837

Fermi level: -5.57283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46848    0.05788
  0   319     -5.44382    0.04796
  0   320     -5.43309    0.04405
  0   321     -5.37068    0.02599

  1   318     -5.68704    0.33692
  1   319     -5.66670    0.31949
  1   320     -5.63408    0.28823
  1   321     -5.59935    0.25152



Forces in eV/Ang:
  0 O    -0.00000    0.00685    0.78830
  1 Mo    0.00000   -0.00209   -3.07572
  2 Mo    0.00000   -0.00129    2.34797
  3 O     2.46663    0.00061   -0.42357
  4 O    -2.46663    0.00061   -0.42357
  5 O     0.00000   -0.01791    2.34122
  6 O    -0.00000    0.00425   -3.02878
  7 Mo    0.00000   -0.18185   -0.16465
  8 Mo   -0.00000    0.05957   -0.15742
  9 O     2.62750    0.01742   -0.24867
 10 O    -2.62750    0.01742   -0.24867
 11 O     0.00000   -0.04324    2.19931
 12 O    -0.00000    0.04748    0.01464
 13 Mo    0.00000   -0.20733   -0.04560
 14 Mo   -0.00000    0.02885   -0.02297
 15 O     0.01160    0.01531    0.00474
 16 O    -0.01160    0.01531    0.00474
 17 O    -0.00000    0.46056   -0.52711
 18 O    -0.00000    0.02263    0.02062
 19 Mo   -0.00000    0.03564    0.50958
 20 Mo    0.00000   -0.38951    1.59929
 21 O    -0.44427   -0.09749   -0.25954
 22 O     0.44427   -0.09749   -0.25954
 23 O     0.00000   -0.25209   -0.21819
 24 O     0.00000   -0.00142    0.79294
 25 Mo    0.00000   -0.02835   -3.11391
 26 Mo    0.00000   -0.00102    2.35674
 27 O     2.47236   -0.00145   -0.42384
 28 O    -2.47236   -0.00145   -0.42384
 29 O    -0.00000    0.01261    2.32375
 30 O     0.00000   -0.01800   -3.00805
 31 Mo   -0.00000    0.26003   -0.07827
 32 Mo    0.00000   -0.00580    0.04757
 33 O     2.61330   -0.02618   -0.26602
 34 O    -2.61330   -0.02618   -0.26602
 35 O    -0.00000    0.02864    2.20617
 36 O     0.00000   -0.02258    0.05294
 37 Mo    0.00000   -0.14955   -0.00840
 38 Mo   -0.00000    0.02244    0.04251
 39 O     0.00828   -0.01590    0.00454
 40 O    -0.00828   -0.01590    0.00454
 41 O    -0.00000    0.04395    0.52506
 42 O    -0.00000    0.00801   -0.11236
 43 Mo   -0.00000    0.10357   -0.22528
 44 Mo    0.00000   -0.92799   -1.02281
 45 O     0.03931    0.51818    0.33972
 46 O    -0.03931    0.51818    0.33972
 47 O    -0.00000    0.06195   -0.06559
 48 O     0.00000   -0.00705    0.78254
 49 Mo   -0.00000    0.02508   -3.10025
 50 Mo   -0.00000    0.00365    2.33753
 51 O     2.46632    0.00002   -0.42615
 52 O    -2.46632    0.00002   -0.42615
 53 O    -0.00000    0.01276    2.32545
 54 O    -0.00000    0.01092   -2.99674
 55 Mo    0.00000   -0.03407    0.14006
 56 Mo    0.00000   -0.02662   -0.02210
 57 O     2.60274    0.02494   -0.28117
 58 O    -2.60274    0.02494   -0.28117
 59 O     0.00000   -0.06702    2.43311
 60 O     0.00000   -0.01048    0.02142
 61 Mo   -0.00000    0.22790   -0.08449
 62 Mo    0.00000   -0.02955   -0.04510
 63 O     0.00367    0.00007    0.03501
 64 O    -0.00367    0.00007    0.03501
 65 O     0.00000   -0.06952   -0.07237
 66 O    -0.00000    0.04130    0.05152
 67 Mo    0.00000   -0.17562   -0.10708
 68 Mo    0.00000   -0.21243    0.19505
 69 O    -0.11066   -0.32357    0.67041
 70 O     0.11066   -0.32357    0.67041
 71 O    -0.00000    0.17927   -0.09762
 72 N     0.00000   -0.05791   -0.29518
 73 N    -0.00000    0.50431   -0.13148
 74 O    -0.00000    0.49195   -1.64026

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.375937   24.517127    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.087475   25.502522    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.422671   25.343296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:42:10  -3.03   +inf  -632.977929    3      1      
iter:   2  18:44:38  -3.33  -3.02  -633.382999    3      1      
iter:   3  18:47:06  -3.59  -2.26  -632.974799    3      1      
iter:   4  18:49:34  -3.86  -3.04  -632.960383    3      1      
iter:   5  18:52:01  -4.08  -3.15  -632.956454    3      1      
iter:   6  18:54:28  -4.31  -3.64  -632.953816    2      1      
iter:   7  18:56:55  -4.76  -3.58  -632.954229    3      1      
iter:   8  18:59:21  -5.07  -3.93  -632.954287    2      1      
iter:   9  19:01:47  -5.07  -4.08  -632.953905    2      1      
iter:  10  19:04:12  -5.20  -4.32  -632.954696    2      1      
iter:  11  19:06:36  -5.65  -3.91  -632.953832    2      1      
iter:  12  19:09:01  -5.95  -4.39  -632.954169    2      1      
iter:  13  19:11:24  -6.36  -4.31  -632.953879    2      1      
iter:  14  19:13:46  -6.56  -4.68  -632.953920    2      1      
iter:  15  19:15:53  -6.72  -4.74  -632.953725    2      1      
iter:  16  19:18:01  -7.25  -4.49  -632.953875    2      1      
iter:  17  19:20:08  -7.45  -4.91  -632.953931    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247939, -42.360303, -0.740030) |e|*Ang

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

Kinetic:       +202.182992
Potential:     -411.104577
External:        +0.000000
XC:            -436.343144
Entropy (-ST):   -1.423611
Local:          +13.022604
--------------------------
Free energy:   -633.665736
Extrapolated:  -632.953931

Fermi level: -5.56916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46519    0.05805
  0   319     -5.43997    0.04790
  0   320     -5.42931    0.04401
  0   321     -5.36683    0.02595

  1   318     -5.68317    0.33676
  1   319     -5.66282    0.31929
  1   320     -5.63098    0.28881
  1   321     -5.59573    0.25157



Forces in eV/Ang:
  0 O    -0.00000    0.00687    0.78865
  1 Mo    0.00000   -0.00227   -3.07534
  2 Mo    0.00000   -0.00132    2.34843
  3 O     2.46623    0.00061   -0.42336
  4 O    -2.46623    0.00061   -0.42336
  5 O     0.00000   -0.01786    2.34106
  6 O    -0.00000    0.00428   -3.02908
  7 Mo    0.00000   -0.18195   -0.16505
  8 Mo   -0.00000    0.05966   -0.15730
  9 O     2.62743    0.01750   -0.24856
 10 O    -2.62743    0.01750   -0.24856
 11 O     0.00000   -0.04325    2.19918
 12 O    -0.00000    0.04805    0.01481
 13 Mo    0.00000   -0.21291   -0.05117
 14 Mo   -0.00000    0.02910   -0.02384
 15 O     0.01202    0.01599    0.00514
 16 O    -0.01202    0.01599    0.00514
 17 O    -0.00000    0.45906   -0.50730
 18 O    -0.00000    0.02289    0.02153
 19 Mo   -0.00000    0.03742    0.51124
 20 Mo    0.00000   -0.38692    1.69563
 21 O    -0.44354   -0.09292   -0.25977
 22 O     0.44354   -0.09292   -0.25977
 23 O     0.00000   -0.25058   -0.22013
 24 O     0.00000   -0.00143    0.79318
 25 Mo    0.00000   -0.02826   -3.11367
 26 Mo    0.00000   -0.00095    2.35724
 27 O     2.47193   -0.00144   -0.42364
 28 O    -2.47193   -0.00144   -0.42364
 29 O    -0.00000    0.01251    2.32347
 30 O     0.00000   -0.01799   -3.00832
 31 Mo   -0.00000    0.26007   -0.07862
 32 Mo    0.00000   -0.00603    0.04783
 33 O     2.61350   -0.02621   -0.26600
 34 O    -2.61350   -0.02621   -0.26600
 35 O    -0.00000    0.02863    2.20629
 36 O     0.00000   -0.02379    0.05328
 37 Mo    0.00000   -0.14545   -0.01139
 38 Mo   -0.00000    0.02273    0.04213
 39 O     0.00864   -0.01658    0.00478
 40 O    -0.00864   -0.01658    0.00478
 41 O    -0.00000    0.04040    0.52448
 42 O    -0.00000    0.00851   -0.11247
 43 Mo   -0.00000    0.09970   -0.22365
 44 Mo    0.00000   -0.94662   -1.05096
 45 O     0.04309    0.51143    0.33631
 46 O    -0.04309    0.51143    0.33631
 47 O    -0.00000    0.06070   -0.06316
 48 O     0.00000   -0.00706    0.78277
 49 Mo   -0.00000    0.02518   -3.09988
 50 Mo   -0.00000    0.00364    2.33801
 51 O     2.46586   -0.00000   -0.42596
 52 O    -2.46586   -0.00000   -0.42596
 53 O    -0.00000    0.01280    2.32493
 54 O    -0.00000    0.01099   -2.99693
 55 Mo    0.00000   -0.03408    0.13976
 56 Mo    0.00000   -0.02655   -0.02196
 57 O     2.60278    0.02486   -0.28119
 58 O    -2.60278    0.02486   -0.28119
 59 O     0.00000   -0.06706    2.43322
 60 O     0.00000   -0.01034    0.02168
 61 Mo   -0.00000    0.23292   -0.08452
 62 Mo    0.00000   -0.02963   -0.04550
 63 O     0.00407   -0.00026    0.03473
 64 O    -0.00407   -0.00026    0.03473
 65 O     0.00000   -0.06948   -0.07574
 66 O    -0.00000    0.04067    0.05229
 67 Mo    0.00000   -0.17285   -0.11037
 68 Mo    0.00000   -0.19183    0.20330
 69 O    -0.11364   -0.32187    0.67151
 70 O     0.11364   -0.32187    0.67151
 71 O    -0.00000    0.17776   -0.09785
 72 N    -0.00000    0.04371   -0.13100
 73 N    -0.00000    0.19882   -0.44161
 74 O    -0.00000    0.68819   -1.59655

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.375089   24.518839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.089160   25.501816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.425289   25.343979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:29  -4.29   +inf  -632.958141    3      1      
iter:   2  19:27:54  -3.73  -3.14  -633.297348    3      1      
iter:   3  19:30:17  -3.99  -2.34  -632.956058    3      1      
iter:   4  19:32:41  -4.60  -3.82  -632.954575    2      1      
iter:   5  19:35:04  -5.03  -4.24  -632.955519    2      1      
iter:   6  19:37:26  -5.33  -4.09  -632.954688    2      1      
iter:   7  19:39:48  -5.63  -4.51  -632.954718    2      1      
iter:   8  19:42:10  -5.95  -4.54  -632.954823    2      1      
iter:   9  19:44:32  -6.33  -4.75  -632.954966    2      1      
iter:  10  19:46:54  -6.42  -4.76  -632.954646    2      1      
iter:  11  19:49:16  -6.71  -4.41  -632.954886    2      1      
iter:  12  19:51:38  -7.02  -5.08  -632.954872    2      1      
iter:  13  19:53:59  -7.39  -5.14  -632.954896    2      1      
iter:  14  19:56:20  -7.66  -5.25  -632.954855    1      1      

Converged after 14 iterations.

Dipole moment: (-59.247949, -42.360628, -0.741139) |e|*Ang

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

Kinetic:       +202.104071
Potential:     -411.036806
External:        +0.000000
XC:            -436.325312
Entropy (-ST):   -1.423915
Local:          +13.015150
--------------------------
Free energy:   -633.666812
Extrapolated:  -632.954855

Fermi level: -5.57024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46616    0.05800
  0   319     -5.44130    0.04799
  0   320     -5.43051    0.04406
  0   321     -5.36796    0.02596

  1   318     -5.68432    0.33682
  1   319     -5.66405    0.31943
  1   320     -5.63192    0.28867
  1   321     -5.59694    0.25172



Forces in eV/Ang:
  0 O    -0.00000    0.00689    0.78824
  1 Mo    0.00000   -0.00231   -3.07537
  2 Mo    0.00000   -0.00134    2.34832
  3 O     2.46679    0.00061   -0.42340
  4 O    -2.46679    0.00061   -0.42340
  5 O     0.00000   -0.01787    2.34149
  6 O    -0.00000    0.00426   -3.02888
  7 Mo    0.00000   -0.18189   -0.16485
  8 Mo   -0.00000    0.05966   -0.15787
  9 O     2.62780    0.01755   -0.24855
 10 O    -2.62780    0.01755   -0.24855
 11 O     0.00000   -0.04327    2.19967
 12 O    -0.00000    0.04789    0.01551
 13 Mo    0.00000   -0.21362   -0.05051
 14 Mo   -0.00000    0.02899   -0.02341
 15 O     0.01172    0.01599    0.00546
 16 O    -0.01172    0.01599    0.00546
 17 O    -0.00000    0.46114   -0.50710
 18 O    -0.00000    0.02307    0.02090
 19 Mo   -0.00000    0.03712    0.51147
 20 Mo    0.00000   -0.39354    1.69088
 21 O    -0.44337   -0.09110   -0.25694
 22 O     0.44337   -0.09110   -0.25694
 23 O     0.00000   -0.25033   -0.22121
 24 O     0.00000   -0.00142    0.79277
 25 Mo    0.00000   -0.02827   -3.11372
 26 Mo    0.00000   -0.00098    2.35712
 27 O     2.47249   -0.00143   -0.42370
 28 O    -2.47249   -0.00143   -0.42370
 29 O    -0.00000    0.01251    2.32381
 30 O     0.00000   -0.01803   -3.00815
 31 Mo   -0.00000    0.26000   -0.07851
 32 Mo    0.00000   -0.00604    0.04757
 33 O     2.61385   -0.02627   -0.26606
 34 O    -2.61385   -0.02627   -0.26606
 35 O    -0.00000    0.02865    2.20674
 36 O     0.00000   -0.02349    0.05361
 37 Mo    0.00000   -0.14616   -0.01046
 38 Mo   -0.00000    0.02279    0.04295
 39 O     0.00850   -0.01662    0.00524
 40 O    -0.00850   -0.01662    0.00524
 41 O    -0.00000    0.04035    0.52288
 42 O    -0.00000    0.00880   -0.11279
 43 Mo   -0.00000    0.09970   -0.22265
 44 Mo    0.00000   -0.94209   -1.04135
 45 O     0.03960    0.51010    0.33841
 46 O    -0.03960    0.51010    0.33841
 47 O    -0.00000    0.06127   -0.06324
 48 O     0.00000   -0.00708    0.78234
 49 Mo   -0.00000    0.02521   -3.09992
 50 Mo   -0.00000    0.00368    2.33790
 51 O     2.46643   -0.00000   -0.42602
 52 O    -2.46643   -0.00000   -0.42602
 53 O    -0.00000    0.01282    2.32524
 54 O    -0.00000    0.01105   -2.99675
 55 Mo    0.00000   -0.03406    0.13988
 56 Mo    0.00000   -0.02656   -0.02238
 57 O     2.60313    0.02487   -0.28120
 58 O    -2.60313    0.02487   -0.28120
 59 O     0.00000   -0.06705    2.43379
 60 O     0.00000   -0.01014    0.02214
 61 Mo   -0.00000    0.23314   -0.08329
 62 Mo    0.00000   -0.02960   -0.04437
 63 O     0.00382   -0.00018    0.03496
 64 O    -0.00382   -0.00018    0.03496
 65 O     0.00000   -0.06860   -0.07559
 66 O    -0.00000    0.04039    0.05160
 67 Mo    0.00000   -0.17314   -0.10823
 68 Mo    0.00000   -0.18983    0.20375
 69 O    -0.11484   -0.32222    0.67061
 70 O     0.11484   -0.32222    0.67061
 71 O    -0.00000    0.17702   -0.09839
 72 N    -0.00000    0.07620   -0.10900
 73 N    -0.00000    0.19553   -0.39561
 74 O    -0.00000    0.67154   -1.62098

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.375403   24.526492    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.094028   25.502582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.435205   25.345404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:05:53  -3.20   +inf  -633.001605    3      1      
iter:   2  20:08:19  -3.04  -2.83  -634.237226    4      1      
iter:   3  20:10:45  -3.35  -2.03  -632.984567    4      1      
iter:   4  20:13:10  -3.93  -2.96  -632.960910    3      1      
iter:   5  20:15:35  -4.34  -3.73  -632.958441    3      1      
iter:   6  20:18:00  -4.46  -3.68  -632.958952    2      1      
iter:   7  20:20:23  -4.97  -3.75  -632.958770    3      1      
iter:   8  20:22:47  -5.18  -3.67  -632.958432    2      1      
iter:   9  20:25:09  -5.33  -3.96  -632.959229    3      1      
iter:  10  20:27:31  -5.59  -4.05  -632.958501    2      1      
iter:  11  20:29:53  -5.66  -4.16  -632.959690    2      1      
iter:  12  20:32:14  -5.59  -3.98  -632.959448    2      1      
iter:  13  20:34:23  -5.83  -3.95  -632.958850    2      1      
iter:  14  20:36:31  -6.17  -4.58  -632.958626    2      1      
iter:  15  20:38:37  -6.67  -4.68  -632.958843    2      1      
iter:  16  20:40:44  -6.97  -4.61  -632.958714    2      1      
iter:  17  20:42:51  -7.19  -5.00  -632.958669    2      1      
iter:  18  20:44:58  -7.40  -4.88  -632.958670    2      1      

Converged after 18 iterations.

Dipole moment: (-59.247954, -42.362839, -0.745871) |e|*Ang

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

Kinetic:       +201.829841
Potential:     -410.839523
External:        +0.000000
XC:            -436.252738
Entropy (-ST):   -1.424137
Local:          +13.015818
--------------------------
Free energy:   -633.670739
Extrapolated:  -632.958670

Fermi level: -5.57464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.47026    0.05787
  0   319     -5.44573    0.04800
  0   320     -5.43499    0.04408
  0   321     -5.37249    0.02599

  1   318     -5.68876    0.33684
  1   319     -5.66846    0.31944
  1   320     -5.63590    0.28824
  1   321     -5.60141    0.25179



Forces in eV/Ang:
  0 O    -0.00000    0.00690    0.78851
  1 Mo    0.00000   -0.00248   -3.07502
  2 Mo    0.00000   -0.00138    2.34860
  3 O     2.46685    0.00062   -0.42334
  4 O    -2.46685    0.00062   -0.42334
  5 O     0.00000   -0.01779    2.34182
  6 O    -0.00000    0.00425   -3.02852
  7 Mo    0.00000   -0.18186   -0.16448
  8 Mo   -0.00000    0.05965   -0.15782
  9 O     2.62757    0.01766   -0.24836
 10 O    -2.62757    0.01766   -0.24836
 11 O     0.00000   -0.04314    2.19933
 12 O    -0.00000    0.04772    0.01554
 13 Mo    0.00000   -0.21499   -0.05138
 14 Mo   -0.00000    0.02893   -0.02367
 15 O     0.01094    0.01585    0.00591
 16 O    -0.01094    0.01585    0.00591
 17 O    -0.00000    0.46320   -0.49247
 18 O    -0.00000    0.02307    0.02101
 19 Mo   -0.00000    0.03661    0.50899
 20 Mo    0.00000   -0.40198    1.67957
 21 O    -0.44190   -0.08350   -0.24809
 22 O     0.44190   -0.08350   -0.24809
 23 O     0.00000   -0.24946   -0.22307
 24 O     0.00000   -0.00143    0.79303
 25 Mo    0.00000   -0.02820   -3.11345
 26 Mo    0.00000   -0.00099    2.35744
 27 O     2.47255   -0.00142   -0.42366
 28 O    -2.47255   -0.00142   -0.42366
 29 O    -0.00000    0.01247    2.32402
 30 O     0.00000   -0.01799   -3.00781
 31 Mo   -0.00000    0.25996   -0.07807
 32 Mo    0.00000   -0.00604    0.04795
 33 O     2.61357   -0.02638   -0.26583
 34 O    -2.61357   -0.02638   -0.26583
 35 O    -0.00000    0.02866    2.20654
 36 O     0.00000   -0.02287    0.05338
 37 Mo    0.00000   -0.14720   -0.01011
 38 Mo   -0.00000    0.02195    0.04229
 39 O     0.00806   -0.01649    0.00590
 40 O    -0.00806   -0.01649    0.00590
 41 O    -0.00000    0.04092    0.51685
 42 O    -0.00000    0.00842   -0.11205
 43 Mo   -0.00000    0.09974   -0.22091
 44 Mo    0.00000   -0.93176   -1.01396
 45 O     0.03221    0.50511    0.34253
 46 O    -0.03221    0.50511    0.34253
 47 O    -0.00000    0.06272   -0.06584
 48 O     0.00000   -0.00703    0.78254
 49 Mo   -0.00000    0.02527   -3.09959
 50 Mo   -0.00000    0.00369    2.33824
 51 O     2.46649   -0.00000   -0.42595
 52 O    -2.46649   -0.00000   -0.42595
 53 O    -0.00000    0.01282    2.32557
 54 O    -0.00000    0.01097   -2.99652
 55 Mo    0.00000   -0.03403    0.14033
 56 Mo    0.00000   -0.02654   -0.02175
 57 O     2.60288    0.02487   -0.28101
 58 O    -2.60288    0.02487   -0.28101
 59 O     0.00000   -0.06715    2.43337
 60 O     0.00000   -0.00967    0.02185
 61 Mo   -0.00000    0.23223   -0.08300
 62 Mo    0.00000   -0.02897   -0.04436
 63 O     0.00361   -0.00005    0.03483
 64 O    -0.00361   -0.00005    0.03483
 65 O     0.00000   -0.06536   -0.07665
 66 O    -0.00000    0.04070    0.05038
 67 Mo    0.00000   -0.17488   -0.10297
 68 Mo    0.00000   -0.18269    0.20673
 69 O    -0.11572   -0.32319    0.66882
 70 O     0.11572   -0.32319    0.66882
 71 O    -0.00000    0.17543   -0.10003
 72 N    -0.00000    0.08708   -0.14030
 73 N    -0.00000    0.30763   -0.28691
 74 O    -0.00000    0.57203   -1.66528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.381028   24.531798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.101139   25.503124    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.443962   25.348724    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:50:20  -3.31   +inf  -632.971507    2      1      
iter:   2  20:52:48  -3.62  -3.15  -633.210787    3      1      
iter:   3  20:55:15  -3.99  -2.36  -632.958703    3      1      
iter:   4  20:57:40  -4.36  -3.60  -632.961275    3      1      
iter:   5  21:00:06  -4.56  -3.47  -632.957796    3      1      
iter:   6  21:02:30  -4.52  -3.69  -632.960348    2      1      
iter:   7  21:04:54  -5.13  -3.72  -632.959190    2      1      
iter:   8  21:07:17  -5.57  -4.38  -632.959256    2      1      
iter:   9  21:09:39  -5.57  -4.34  -632.959109    2      1      
iter:  10  21:12:01  -5.72  -4.50  -632.958702    2      1      
iter:  11  21:14:23  -5.93  -4.19  -632.959633    2      1      
iter:  12  21:16:45  -6.31  -4.18  -632.958989    2      1      
iter:  13  21:19:07  -6.54  -4.52  -632.959084    2      1      
iter:  14  21:21:30  -6.74  -4.95  -632.958986    2      1      
iter:  15  21:23:53  -6.82  -4.81  -632.959140    2      1      
iter:  16  21:26:15  -7.34  -4.78  -632.959056    2      1      
iter:  17  21:28:24  -7.82  -5.21  -632.959010    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247939, -42.363827, -0.745354) |e|*Ang

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

Kinetic:       +201.866615
Potential:     -410.871249
External:        +0.000000
XC:            -436.257655
Entropy (-ST):   -1.424973
Local:          +13.015766
--------------------------
Free energy:   -633.671497
Extrapolated:  -632.959010

Fermi level: -5.57425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.47006    0.05795
  0   319     -5.44529    0.04798
  0   320     -5.43488    0.04418
  0   321     -5.37235    0.02605

  1   318     -5.68869    0.33711
  1   319     -5.66820    0.31955
  1   320     -5.63568    0.28841
  1   321     -5.60097    0.25174



Forces in eV/Ang:
  0 O    -0.00000    0.00692    0.78845
  1 Mo    0.00000   -0.00262   -3.07549
  2 Mo    0.00000   -0.00141    2.34792
  3 O     2.46663    0.00063   -0.42352
  4 O    -2.46663    0.00063   -0.42352
  5 O     0.00000   -0.01775    2.34198
  6 O    -0.00000    0.00424   -3.02903
  7 Mo    0.00000   -0.18193   -0.16469
  8 Mo   -0.00000    0.05962   -0.15887
  9 O     2.62772    0.01772   -0.24817
 10 O    -2.62772    0.01772   -0.24817
 11 O     0.00000   -0.04310    2.19969
 12 O    -0.00000    0.04753    0.01620
 13 Mo    0.00000   -0.21653   -0.05060
 14 Mo   -0.00000    0.02898   -0.02373
 15 O     0.01059    0.01569    0.00638
 16 O    -0.01059    0.01569    0.00638
 17 O    -0.00000    0.46369   -0.47591
 18 O    -0.00000    0.02317    0.02087
 19 Mo   -0.00000    0.03680    0.50708
 20 Mo    0.00000   -0.39961    1.68029
 21 O    -0.44226   -0.07780   -0.23928
 22 O     0.44226   -0.07780   -0.23928
 23 O     0.00000   -0.24807   -0.22145
 24 O     0.00000   -0.00143    0.79297
 25 Mo    0.00000   -0.02816   -3.11395
 26 Mo    0.00000   -0.00101    2.35679
 27 O     2.47232   -0.00141   -0.42384
 28 O    -2.47232   -0.00141   -0.42384
 29 O    -0.00000    0.01241    2.32415
 30 O     0.00000   -0.01796   -3.00839
 31 Mo   -0.00000    0.25997   -0.07839
 32 Mo    0.00000   -0.00604    0.04702
 33 O     2.61366   -0.02639   -0.26568
 34 O    -2.61366   -0.02639   -0.26568
 35 O    -0.00000    0.02864    2.20687
 36 O     0.00000   -0.02255    0.05416
 37 Mo    0.00000   -0.14857   -0.00843
 38 Mo   -0.00000    0.02156    0.04178
 39 O     0.00791   -0.01631    0.00657
 40 O    -0.00791   -0.01631    0.00657
 41 O    -0.00000    0.04127    0.51513
 42 O    -0.00000    0.00831   -0.11131
 43 Mo   -0.00000    0.09891   -0.22156
 44 Mo    0.00000   -0.91321   -1.01003
 45 O     0.02817    0.50481    0.34616
 46 O    -0.02817    0.50481    0.34616
 47 O    -0.00000    0.06224   -0.06656
 48 O     0.00000   -0.00701    0.78244
 49 Mo   -0.00000    0.02535   -3.10008
 50 Mo   -0.00000    0.00372    2.33761
 51 O     2.46627   -0.00000   -0.42611
 52 O    -2.46627   -0.00000   -0.42611
 53 O    -0.00000    0.01281    2.32574
 54 O    -0.00000    0.01092   -2.99713
 55 Mo    0.00000   -0.03399    0.14006
 56 Mo    0.00000   -0.02650   -0.02280
 57 O     2.60299    0.02488   -0.28083
 58 O    -2.60299    0.02488   -0.28083
 59 O     0.00000   -0.06709    2.43368
 60 O     0.00000   -0.00918    0.02265
 61 Mo   -0.00000    0.23100   -0.08073
 62 Mo    0.00000   -0.02885   -0.04419
 63 O     0.00352   -0.00000    0.03519
 64 O    -0.00352   -0.00000    0.03519
 65 O     0.00000   -0.06206   -0.07713
 66 O    -0.00000    0.04090    0.05007
 67 Mo    0.00000   -0.17558   -0.10134
 68 Mo    0.00000   -0.18197    0.21122
 69 O    -0.11587   -0.32310    0.66737
 70 O     0.11587   -0.32310    0.66737
 71 O    -0.00000    0.17524   -0.09992
 72 N     0.00000   -0.01074   -0.28693
 73 N    -0.00000    0.39998   -0.14347
 74 O    -0.00000    0.54211   -1.69011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.391503   24.540593    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.116203   25.506367    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.455581   25.354593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:38:50  -2.90   +inf  -632.983812    3      1      
iter:   2  21:41:17  -3.15  -2.91  -633.866264    3      1      
iter:   3  21:43:44  -3.56  -2.10  -632.964775    3      1      
iter:   4  21:46:10  -4.12  -3.18  -632.955743    3      1      
iter:   5  21:48:35  -4.50  -3.31  -632.954993    3      1      
iter:   6  21:51:00  -4.26  -3.52  -632.958669    3      1      
iter:   7  21:53:24  -4.72  -3.43  -632.956017    3      1      
iter:   8  21:55:48  -4.81  -3.78  -632.956051    2      1      
iter:   9  21:58:11  -5.11  -4.06  -632.957093    2      1      
iter:  10  22:00:34  -5.44  -3.77  -632.955505    2      1      
iter:  11  22:02:57  -5.51  -4.06  -632.955263    3      1      
iter:  12  22:05:18  -5.94  -3.94  -632.955579    2      1      
iter:  13  22:07:41  -6.07  -4.57  -632.955596    2      1      
iter:  14  22:10:04  -6.38  -4.85  -632.955718    2      1      
iter:  15  22:12:25  -6.83  -4.70  -632.955577    2      1      
iter:  16  22:14:47  -7.12  -4.92  -632.955634    2      1      
iter:  17  22:17:07  -7.49  -4.99  -632.955615    2      1      

Converged after 17 iterations.

Dipole moment: (-59.247946, -42.361679, -0.740435) |e|*Ang

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

Kinetic:       +201.859981
Potential:     -410.837274
External:        +0.000000
XC:            -436.281133
Entropy (-ST):   -1.427069
Local:          +13.016344
--------------------------
Free energy:   -633.669150
Extrapolated:  -632.955615

Fermi level: -5.56964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46615    0.05825
  0   319     -5.44048    0.04791
  0   320     -5.43068    0.04433
  0   321     -5.36808    0.02613

  1   318     -5.68442    0.33738
  1   319     -5.66348    0.31945
  1   320     -5.63201    0.28935
  1   321     -5.59619    0.25154



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.78847
  1 Mo    0.00000   -0.00287   -3.07515
  2 Mo    0.00000   -0.00146    2.34821
  3 O     2.46641    0.00064   -0.42343
  4 O    -2.46641    0.00064   -0.42343
  5 O     0.00000   -0.01759    2.34205
  6 O    -0.00000    0.00427   -3.02871
  7 Mo    0.00000   -0.18202   -0.16464
  8 Mo   -0.00000    0.05959   -0.16011
  9 O     2.62727    0.01782   -0.24829
 10 O    -2.62727    0.01782   -0.24829
 11 O     0.00000   -0.04300    2.19942
 12 O    -0.00000    0.04786    0.01657
 13 Mo    0.00000   -0.22061   -0.05239
 14 Mo   -0.00000    0.02919   -0.02496
 15 O     0.01014    0.01571    0.00652
 16 O    -0.01014    0.01571    0.00652
 17 O    -0.00000    0.46313   -0.44655
 18 O    -0.00000    0.02341    0.02034
 19 Mo   -0.00000    0.03705    0.50282
 20 Mo    0.00000   -0.38667    1.71115
 21 O    -0.44256   -0.06893   -0.22862
 22 O     0.44256   -0.06893   -0.22862
 23 O     0.00000   -0.24567   -0.21750
 24 O     0.00000   -0.00143    0.79296
 25 Mo    0.00000   -0.02810   -3.11367
 26 Mo    0.00000   -0.00101    2.35710
 27 O     2.47208   -0.00140   -0.42377
 28 O    -2.47208   -0.00140   -0.42377
 29 O    -0.00000    0.01224    2.32408
 30 O     0.00000   -0.01797   -3.00810
 31 Mo   -0.00000    0.25998   -0.07843
 32 Mo    0.00000   -0.00611    0.04584
 33 O     2.61321   -0.02641   -0.26584
 34 O    -2.61321   -0.02641   -0.26584
 35 O    -0.00000    0.02860    2.20662
 36 O     0.00000   -0.02270    0.05519
 37 Mo    0.00000   -0.14982   -0.00879
 38 Mo   -0.00000    0.02123    0.03986
 39 O     0.00768   -0.01626    0.00679
 40 O    -0.00768   -0.01626    0.00679
 41 O    -0.00000    0.04074    0.51293
 42 O    -0.00000    0.00809   -0.11003
 43 Mo   -0.00000    0.09702   -0.22534
 44 Mo    0.00000   -0.88671   -1.04043
 45 O     0.02811    0.50383    0.34904
 46 O    -0.02811    0.50383    0.34904
 47 O    -0.00000    0.05986   -0.06514
 48 O     0.00000   -0.00701    0.78235
 49 Mo   -0.00000    0.02554   -3.09975
 50 Mo   -0.00000    0.00375    2.33794
 51 O     2.46606   -0.00001   -0.42602
 52 O    -2.46606   -0.00001   -0.42602
 53 O    -0.00000    0.01279    2.32570
 54 O    -0.00000    0.01090   -2.99689
 55 Mo    0.00000   -0.03399    0.14005
 56 Mo    0.00000   -0.02639   -0.02435
 57 O     2.60252    0.02487   -0.28091
 58 O    -2.60252    0.02487   -0.28091
 59 O     0.00000   -0.06702    2.43327
 60 O     0.00000   -0.00870    0.02370
 61 Mo   -0.00000    0.23090   -0.07912
 62 Mo    0.00000   -0.02876   -0.04531
 63 O     0.00350   -0.00009    0.03487
 64 O    -0.00350   -0.00009    0.03487
 65 O     0.00000   -0.05661   -0.08125
 66 O    -0.00000    0.04138    0.04997
 67 Mo    0.00000   -0.17552   -0.10317
 68 Mo    0.00000   -0.17806    0.22085
 69 O    -0.11444   -0.32039    0.66735
 70 O     0.11444   -0.32039    0.66735
 71 O    -0.00000    0.17559   -0.09851
 72 N     0.00000   -0.16322   -0.43934
 73 N    -0.00000    0.35195   -0.00404
 74 O    -0.00000    0.58575   -1.70311

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.392666   24.543343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.119587   25.509805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.456444   25.354441    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:22:28  -4.07   +inf  -632.959475    3      1      
iter:   2  22:24:53  -4.03  -3.32  -633.095752    3      1      
iter:   3  22:27:18  -4.26  -2.54  -632.955030    3      1      
iter:   4  22:29:43  -4.73  -3.58  -632.960206    3      1      
iter:   5  22:32:06  -5.10  -3.49  -632.955693    3      1      
iter:   6  22:34:29  -5.42  -4.24  -632.955643    2      1      
iter:   7  22:36:52  -5.71  -4.42  -632.955465    2      1      
iter:   8  22:39:13  -6.12  -4.16  -632.956130    2      1      
iter:   9  22:41:35  -6.22  -4.13  -632.955615    2      1      
iter:  10  22:43:57  -6.47  -4.60  -632.955727    2      1      
iter:  11  22:46:19  -6.54  -4.72  -632.955344    2      1      
iter:  12  22:48:41  -6.77  -4.40  -632.955669    2      1      
iter:  13  22:51:03  -7.33  -5.14  -632.955662    2      1      
iter:  14  22:53:12  -7.70  -5.30  -632.955680    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247945, -42.359289, -0.740853) |e|*Ang

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

Kinetic:       +201.693341
Potential:     -410.700918
External:        +0.000000
XC:            -436.251664
Entropy (-ST):   -1.427306
Local:          +13.017214
--------------------------
Free energy:   -633.669333
Extrapolated:  -632.955680

Fermi level: -5.57013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46674    0.05829
  0   319     -5.44098    0.04791
  0   320     -5.43119    0.04434
  0   321     -5.36853    0.02612

  1   318     -5.68496    0.33742
  1   319     -5.66405    0.31953
  1   320     -5.63254    0.28940
  1   321     -5.59675    0.25163



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.78851
  1 Mo    0.00000   -0.00293   -3.07562
  2 Mo    0.00000   -0.00146    2.34777
  3 O     2.46645    0.00064   -0.42353
  4 O    -2.46645    0.00064   -0.42353
  5 O     0.00000   -0.01761    2.34185
  6 O    -0.00000    0.00425   -3.02907
  7 Mo    0.00000   -0.18205   -0.16496
  8 Mo   -0.00000    0.05959   -0.16054
  9 O     2.62756    0.01780   -0.24840
 10 O    -2.62756    0.01780   -0.24840
 11 O     0.00000   -0.04301    2.19961
 12 O    -0.00000    0.04784    0.01668
 13 Mo    0.00000   -0.22174   -0.05293
 14 Mo   -0.00000    0.02928   -0.02490
 15 O     0.01045    0.01583    0.00677
 16 O    -0.01045    0.01583    0.00677
 17 O    -0.00000    0.46092   -0.43693
 18 O    -0.00000    0.02363    0.02068
 19 Mo   -0.00000    0.03782    0.50405
 20 Mo    0.00000   -0.37616    1.73800
 21 O    -0.44281   -0.06859   -0.22809
 22 O     0.44281   -0.06859   -0.22809
 23 O     0.00000   -0.24529   -0.21832
 24 O     0.00000   -0.00144    0.79298
 25 Mo    0.00000   -0.02806   -3.11416
 26 Mo    0.00000   -0.00101    2.35669
 27 O     2.47210   -0.00140   -0.42387
 28 O    -2.47210   -0.00140   -0.42387
 29 O    -0.00000    0.01223    2.32393
 30 O     0.00000   -0.01795   -3.00846
 31 Mo   -0.00000    0.26000   -0.07884
 32 Mo    0.00000   -0.00618    0.04537
 33 O     2.61354   -0.02638   -0.26601
 34 O    -2.61354   -0.02638   -0.26601
 35 O    -0.00000    0.02860    2.20705
 36 O     0.00000   -0.02310    0.05539
 37 Mo    0.00000   -0.14832   -0.00913
 38 Mo   -0.00000    0.02133    0.04004
 39 O     0.00800   -0.01634    0.00706
 40 O    -0.00800   -0.01634    0.00706
 41 O    -0.00000    0.03931    0.51447
 42 O    -0.00000    0.00828   -0.11007
 43 Mo   -0.00000    0.09573   -0.22435
 44 Mo    0.00000   -0.88701   -1.04445
 45 O     0.02874    0.50378    0.34639
 46 O    -0.02874    0.50378    0.34639
 47 O    -0.00000    0.06036   -0.06483
 48 O     0.00000   -0.00702    0.78237
 49 Mo   -0.00000    0.02556   -3.10021
 50 Mo   -0.00000    0.00375    2.33753
 51 O     2.46608   -0.00001   -0.42613
 52 O    -2.46608   -0.00001   -0.42613
 53 O    -0.00000    0.01280    2.32540
 54 O    -0.00000    0.01093   -2.99722
 55 Mo    0.00000   -0.03397    0.13971
 56 Mo    0.00000   -0.02636   -0.02503
 57 O     2.60282    0.02485   -0.28107
 58 O    -2.60282    0.02485   -0.28107
 59 O     0.00000   -0.06701    2.43374
 60 O     0.00000   -0.00847    0.02397
 61 Mo   -0.00000    0.23176   -0.07829
 62 Mo    0.00000   -0.02888   -0.04500
 63 O     0.00365   -0.00020    0.03511
 64 O    -0.00365   -0.00020    0.03511
 65 O     0.00000   -0.05615   -0.08103
 66 O    -0.00000    0.04107    0.05019
 67 Mo    0.00000   -0.17492   -0.10219
 68 Mo    0.00000   -0.17602    0.22234
 69 O    -0.11654   -0.32094    0.66769
 70 O     0.11654   -0.32094    0.66769
 71 O    -0.00000    0.17462   -0.09890
 72 N     0.00000   -0.07551   -0.37908
 73 N    -0.00000    0.26748   -0.19619
 74 O    -0.00000    0.61219   -1.67719

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.396175   24.540032    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.121570   25.510974    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.454877   25.356233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:02:14  -3.89   +inf  -632.952284    3      1      
iter:   2  23:04:39  -4.45  -3.72  -632.965692    3      1      
iter:   3  23:07:05  -4.78  -3.14  -632.953968    2      1      
iter:   4  23:09:30  -4.97  -3.78  -632.953252    3      1      
iter:   5  23:11:55  -5.10  -3.81  -632.952180    3      1      
iter:   6  23:14:20  -5.54  -3.87  -632.953437    2      1      
iter:   7  23:16:45  -5.54  -3.94  -632.952116    2      1      
iter:   8  23:19:09  -5.66  -3.89  -632.952927    2      1      
iter:   9  23:21:32  -5.68  -4.29  -632.952807    2      1      
iter:  10  23:23:56  -6.16  -4.34  -632.953009    2      1      
iter:  11  23:26:18  -6.32  -4.34  -632.952519    2      1      
iter:  12  23:28:40  -6.79  -4.72  -632.952608    2      1      
iter:  13  23:31:02  -7.27  -5.16  -632.952631    2      1      
iter:  14  23:33:24  -7.29  -5.10  -632.952579    2      1      
iter:  15  23:35:45  -7.64  -5.22  -632.952630    2      1      

Converged after 15 iterations.

Dipole moment: (-59.247950, -42.355743, -0.738173) |e|*Ang

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

Kinetic:       +201.719672
Potential:     -410.703240
External:        +0.000000
XC:            -436.269850
Entropy (-ST):   -1.427655
Local:          +13.014615
--------------------------
Free energy:   -633.666457
Extrapolated:  -632.952630

Fermi level: -5.56755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46451    0.05845
  0   319     -5.43834    0.04789
  0   320     -5.42864    0.04434
  0   321     -5.36591    0.02611

  1   318     -5.68236    0.33741
  1   319     -5.66138    0.31945
  1   320     -5.63045    0.28989
  1   321     -5.59408    0.25153



Forces in eV/Ang:
  0 O    -0.00000    0.00696    0.78854
  1 Mo    0.00000   -0.00288   -3.07553
  2 Mo    0.00000   -0.00145    2.34772
  3 O     2.46633    0.00063   -0.42358
  4 O    -2.46633    0.00063   -0.42358
  5 O     0.00000   -0.01759    2.34194
  6 O    -0.00000    0.00430   -3.02902
  7 Mo    0.00000   -0.18210   -0.16465
  8 Mo   -0.00000    0.05954   -0.16037
  9 O     2.62748    0.01774   -0.24843
 10 O    -2.62748    0.01774   -0.24843
 11 O     0.00000   -0.04309    2.19944
 12 O    -0.00000    0.04789    0.01620
 13 Mo    0.00000   -0.22206   -0.05382
 14 Mo   -0.00000    0.02932   -0.02536
 15 O     0.01069    0.01593    0.00647
 16 O    -0.01069    0.01593    0.00647
 17 O    -0.00000    0.45913   -0.43697
 18 O    -0.00000    0.02372    0.02089
 19 Mo   -0.00000    0.03833    0.50427
 20 Mo    0.00000   -0.36341    1.75616
 21 O    -0.44369   -0.07170   -0.23174
 22 O     0.44369   -0.07170   -0.23174
 23 O     0.00000   -0.24521   -0.21756
 24 O     0.00000   -0.00143    0.79300
 25 Mo    0.00000   -0.02811   -3.11403
 26 Mo    0.00000   -0.00099    2.35660
 27 O     2.47199   -0.00141   -0.42391
 28 O    -2.47199   -0.00141   -0.42391
 29 O    -0.00000    0.01221    2.32397
 30 O     0.00000   -0.01798   -3.00838
 31 Mo   -0.00000    0.26004   -0.07854
 32 Mo    0.00000   -0.00618    0.04530
 33 O     2.61346   -0.02630   -0.26604
 34 O    -2.61346   -0.02630   -0.26604
 35 O    -0.00000    0.02858    2.20675
 36 O     0.00000   -0.02357    0.05543
 37 Mo    0.00000   -0.14743   -0.01049
 38 Mo   -0.00000    0.02189    0.03971
 39 O     0.00808   -0.01643    0.00656
 40 O    -0.00808   -0.01643    0.00656
 41 O    -0.00000    0.03878    0.51843
 42 O    -0.00000    0.00839   -0.11003
 43 Mo   -0.00000    0.09508   -0.22674
 44 Mo    0.00000   -0.88165   -1.07298
 45 O     0.03442    0.50853    0.34315
 46 O    -0.03442    0.50853    0.34315
 47 O    -0.00000    0.05874   -0.06342
 48 O     0.00000   -0.00704    0.78240
 49 Mo   -0.00000    0.02559   -3.10011
 50 Mo   -0.00000    0.00374    2.33742
 51 O     2.46597   -0.00001   -0.42617
 52 O    -2.46597   -0.00001   -0.42617
 53 O    -0.00000    0.01277    2.32554
 54 O    -0.00000    0.01095   -2.99710
 55 Mo    0.00000   -0.03401    0.14000
 56 Mo    0.00000   -0.02628   -0.02526
 57 O     2.60274    0.02486   -0.28108
 58 O    -2.60274    0.02486   -0.28108
 59 O     0.00000   -0.06694    2.43340
 60 O     0.00000   -0.00849    0.02408
 61 Mo   -0.00000    0.23136   -0.07811
 62 Mo    0.00000   -0.02928   -0.04578
 63 O     0.00369   -0.00027    0.03503
 64 O    -0.00369   -0.00027    0.03503
 65 O     0.00000   -0.05683   -0.08170
 66 O    -0.00000    0.04120    0.05108
 67 Mo    0.00000   -0.17342   -0.10598
 68 Mo    0.00000   -0.18275    0.22092
 69 O    -0.11551   -0.31952    0.66900
 70 O     0.11551   -0.31952    0.66900
 71 O    -0.00000    0.17568   -0.09834
 72 N     0.00000   -0.03428   -0.30141
 73 N    -0.00000    0.17433   -0.32424
 74 O    -0.00000    0.65996   -1.65238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.391667   24.537077    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.116389   25.509908    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.450604   25.353698    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:08  -3.75   +inf  -632.961057    3      1      
iter:   2  23:45:33  -3.54  -3.07  -633.453196    3      1      
iter:   3  23:47:58  -3.91  -2.26  -632.956242    3      1      
iter:   4  23:50:21  -4.62  -3.84  -632.955210    2      1      
iter:   5  23:52:45  -4.98  -4.19  -632.955830    2      1      
iter:   6  23:55:08  -4.95  -3.93  -632.954440    2      1      
iter:   7  23:57:30  -5.43  -4.30  -632.954622    2      1      
iter:   8  23:59:52  -5.90  -4.35  -632.954958    2      1      
iter:   9  00:02:14  -5.87  -4.26  -632.954715    2      1      
iter:  10  00:04:35  -6.00  -4.66  -632.954978    2      1      
iter:  11  00:06:58  -6.17  -4.49  -632.954826    2      1      
iter:  12  00:09:20  -6.57  -4.72  -632.954819    2      1      
iter:  13  00:11:40  -6.93  -4.87  -632.954689    2      1      
iter:  14  00:13:47  -7.25  -4.98  -632.954799    2      1      
iter:  15  00:15:54  -7.52  -5.10  -632.954746    2      1      

Converged after 15 iterations.

Dipole moment: (-59.247955, -42.356070, -0.740253) |e|*Ang

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

Kinetic:       +201.672022
Potential:     -410.673170
External:        +0.000000
XC:            -436.252852
Entropy (-ST):   -1.426963
Local:          +13.012735
--------------------------
Free energy:   -633.668228
Extrapolated:  -632.954746

Fermi level: -5.56946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46611    0.05832
  0   319     -5.44045    0.04796
  0   320     -5.43040    0.04429
  0   321     -5.36767    0.02608

  1   318     -5.68409    0.33726
  1   319     -5.66338    0.31953
  1   320     -5.63194    0.28948
  1   321     -5.59616    0.25172



Forces in eV/Ang:
  0 O    -0.00000    0.00695    0.78842
  1 Mo    0.00000   -0.00279   -3.07566
  2 Mo    0.00000   -0.00143    2.34791
  3 O     2.46661    0.00063   -0.42357
  4 O    -2.46661    0.00063   -0.42357
  5 O     0.00000   -0.01766    2.34191
  6 O    -0.00000    0.00427   -3.02889
  7 Mo    0.00000   -0.18205   -0.16476
  8 Mo   -0.00000    0.05955   -0.15992
  9 O     2.62772    0.01770   -0.24844
 10 O    -2.62772    0.01770   -0.24844
 11 O     0.00000   -0.04313    2.19974
 12 O    -0.00000    0.04780    0.01624
 13 Mo    0.00000   -0.22076   -0.05303
 14 Mo   -0.00000    0.02921   -0.02463
 15 O     0.01079    0.01595    0.00640
 16 O    -0.01079    0.01595    0.00640
 17 O    -0.00000    0.45958   -0.44745
 18 O    -0.00000    0.02369    0.02091
 19 Mo   -0.00000    0.03811    0.50588
 20 Mo    0.00000   -0.36912    1.74469
 21 O    -0.44345   -0.07516   -0.23651
 22 O     0.44345   -0.07516   -0.23651
 23 O     0.00000   -0.24629   -0.21946
 24 O     0.00000   -0.00143    0.79290
 25 Mo    0.00000   -0.02813   -3.11415
 26 Mo    0.00000   -0.00099    2.35678
 27 O     2.47227   -0.00141   -0.42391
 28 O    -2.47227   -0.00141   -0.42391
 29 O    -0.00000    0.01228    2.32399
 30 O     0.00000   -0.01799   -3.00823
 31 Mo   -0.00000    0.26003   -0.07862
 32 Mo    0.00000   -0.00617    0.04576
 33 O     2.61370   -0.02630   -0.26605
 34 O    -2.61370   -0.02630   -0.26605
 35 O    -0.00000    0.02859    2.20708
 36 O     0.00000   -0.02354    0.05505
 37 Mo    0.00000   -0.14681   -0.01043
 38 Mo   -0.00000    0.02193    0.04070
 39 O     0.00813   -0.01649    0.00644
 40 O    -0.00813   -0.01649    0.00644
 41 O    -0.00000    0.03858    0.51906
 42 O    -0.00000    0.00841   -0.11072
 43 Mo   -0.00000    0.09580   -0.22528
 44 Mo    0.00000   -0.89008   -1.06207
 45 O     0.03459    0.50864    0.34120
 46 O    -0.03459    0.50864    0.34120
 47 O    -0.00000    0.06000   -0.06357
 48 O     0.00000   -0.00705    0.78232
 49 Mo   -0.00000    0.02552   -3.10024
 50 Mo   -0.00000    0.00373    2.33759
 51 O     2.46625   -0.00001   -0.42618
 52 O    -2.46625   -0.00001   -0.42618
 53 O    -0.00000    0.01279    2.32551
 54 O    -0.00000    0.01099   -2.99694
 55 Mo    0.00000   -0.03402    0.13988
 56 Mo    0.00000   -0.02632   -0.02475
 57 O     2.60297    0.02486   -0.28110
 58 O    -2.60297    0.02486   -0.28110
 59 O     0.00000   -0.06696    2.43382
 60 O     0.00000   -0.00866    0.02379
 61 Mo   -0.00000    0.23173   -0.07875
 62 Mo    0.00000   -0.02917   -0.04500
 63 O     0.00364   -0.00023    0.03503
 64 O    -0.00364   -0.00023    0.03503
 65 O     0.00000   -0.05857   -0.08012
 66 O    -0.00000    0.04109    0.05087
 67 Mo    0.00000   -0.17348   -0.10441
 68 Mo    0.00000   -0.18360    0.21675
 69 O    -0.11648   -0.32071    0.66967
 70 O     0.11648   -0.32071    0.66967
 71 O    -0.00000    0.17516   -0.09894
 72 N     0.00000    0.01290   -0.25226
 73 N    -0.00000    0.15381   -0.35104
 74 O    -0.00000    0.64972   -1.65023

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.388499   24.530419    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.108740   25.507020    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.446043   25.352091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:21:15  -3.49   +inf  -632.956396    3      1      
iter:   2  00:23:39  -4.23  -3.88  -632.956325    3      1      
iter:   3  00:26:02  -4.72  -3.66  -632.955244    3      1      
iter:   4  00:28:25  -5.09  -3.64  -632.957282    2      1      
iter:   5  00:30:48  -5.30  -3.80  -632.956038    2      1      
iter:   6  00:33:09  -5.19  -4.34  -632.955607    2      1      
iter:   7  00:35:31  -5.61  -4.29  -632.956076    1      1      
iter:   8  00:37:53  -5.81  -4.33  -632.955610    2      1      
iter:   9  00:40:16  -6.14  -4.34  -632.955815    2      1      
iter:  10  00:42:38  -6.35  -4.77  -632.956184    2      1      
iter:  11  00:45:00  -6.67  -4.41  -632.955890    2      1      
iter:  12  00:47:23  -7.05  -4.62  -632.955883    2      1      
iter:  13  00:49:46  -7.35  -5.04  -632.955955    2      1      
iter:  14  00:52:09  -7.47  -4.74  -632.955847    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247959, -42.357337, -0.742089) |e|*Ang

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

Kinetic:       +201.741572
Potential:     -410.744135
External:        +0.000000
XC:            -436.251040
Entropy (-ST):   -1.425902
Local:          +13.010708
--------------------------
Free energy:   -633.668798
Extrapolated:  -632.955847

Fermi level: -5.57118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46760    0.05821
  0   319     -5.44217    0.04796
  0   320     -5.43190    0.04421
  0   321     -5.36925    0.02604

  1   318     -5.68565    0.33713
  1   319     -5.66506    0.31949
  1   320     -5.63330    0.28911
  1   321     -5.59786    0.25169



Forces in eV/Ang:
  0 O    -0.00000    0.00693    0.78839
  1 Mo    0.00000   -0.00262   -3.07566
  2 Mo    0.00000   -0.00140    2.34795
  3 O     2.46667    0.00063   -0.42356
  4 O    -2.46667    0.00063   -0.42356
  5 O     0.00000   -0.01770    2.34193
  6 O    -0.00000    0.00428   -3.02881
  7 Mo    0.00000   -0.18200   -0.16463
  8 Mo   -0.00000    0.05953   -0.15909
  9 O     2.62764    0.01762   -0.24834
 10 O    -2.62764    0.01762   -0.24834
 11 O     0.00000   -0.04315    2.19955
 12 O    -0.00000    0.04766    0.01579
 13 Mo    0.00000   -0.21798   -0.05173
 14 Mo   -0.00000    0.02906   -0.02398
 15 O     0.01100    0.01584    0.00632
 16 O    -0.01100    0.01584    0.00632
 17 O    -0.00000    0.46049   -0.46575
 18 O    -0.00000    0.02348    0.02134
 19 Mo   -0.00000    0.03798    0.50741
 20 Mo    0.00000   -0.37522    1.71233
 21 O    -0.44325   -0.08060   -0.24219
 22 O     0.44325   -0.08060   -0.24219
 23 O     0.00000   -0.24798   -0.22024
 24 O     0.00000   -0.00143    0.79290
 25 Mo    0.00000   -0.02820   -3.11409
 26 Mo    0.00000   -0.00099    2.35681
 27 O     2.47235   -0.00142   -0.42387
 28 O    -2.47235   -0.00142   -0.42387
 29 O    -0.00000    0.01236    2.32406
 30 O     0.00000   -0.01798   -3.00811
 31 Mo   -0.00000    0.26005   -0.07842
 32 Mo    0.00000   -0.00609    0.04648
 33 O     2.61356   -0.02626   -0.26588
 34 O    -2.61356   -0.02626   -0.26588
 35 O    -0.00000    0.02861    2.20685
 36 O     0.00000   -0.02332    0.05442
 37 Mo    0.00000   -0.14705   -0.01024
 38 Mo   -0.00000    0.02208    0.04128
 39 O     0.00821   -0.01638    0.00629
 40 O    -0.00821   -0.01638    0.00629
 41 O    -0.00000    0.03970    0.52082
 42 O    -0.00000    0.00820   -0.11122
 43 Mo   -0.00000    0.09700   -0.22487
 44 Mo    0.00000   -0.89649   -1.05182
 45 O     0.03601    0.51155    0.34029
 46 O    -0.03601    0.51155    0.34029
 47 O    -0.00000    0.06017   -0.06419
 48 O     0.00000   -0.00704    0.78236
 49 Mo   -0.00000    0.02543   -3.10021
 50 Mo   -0.00000    0.00370    2.33761
 51 O     2.46632   -0.00000   -0.42615
 52 O    -2.46632   -0.00000   -0.42615
 53 O    -0.00000    0.01277    2.32569
 54 O    -0.00000    0.01096   -2.99682
 55 Mo    0.00000   -0.03405    0.14005
 56 Mo    0.00000   -0.02637   -0.02383
 57 O     2.60287    0.02487   -0.28096
 58 O    -2.60287    0.02487   -0.28096
 59 O     0.00000   -0.06700    2.43360
 60 O     0.00000   -0.00897    0.02316
 61 Mo   -0.00000    0.23055   -0.07986
 62 Mo    0.00000   -0.02921   -0.04487
 63 O     0.00364   -0.00017    0.03526
 64 O    -0.00364   -0.00017    0.03526
 65 O     0.00000   -0.06122   -0.07842
 66 O    -0.00000    0.04125    0.05094
 67 Mo    0.00000   -0.17350   -0.10461
 68 Mo    0.00000   -0.19028    0.21131
 69 O    -0.11551   -0.32156    0.66999
 70 O     0.11551   -0.32156    0.66999
 71 O    -0.00000    0.17624   -0.09892
 72 N    -0.00000    0.04418   -0.13475
 73 N    -0.00000    0.21707   -0.34044
 74 O    -0.00000    0.58743   -1.65961

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O     O                
                 N                 
          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    1.387761   24.534364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.488801    2.111068   25.507408    ( 0.0000,  0.0000,  0.0000)
  74 O      3.488801    3.447820   25.352270    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:03:50  -4.15   +inf  -632.961678    2      1      
iter:   2  01:06:16  -4.01  -3.34  -633.086657    3      1      
iter:   3  01:08:41  -4.26  -2.50  -632.956985    3      1      
iter:   4  01:11:06  -4.92  -3.90  -632.955471    3      1      
iter:   5  01:13:30  -5.29  -3.98  -632.955826    2      1      
iter:   6  01:15:54  -5.33  -4.20  -632.956436    2      1      
iter:   7  01:18:18  -5.68  -4.16  -632.956250    2      1      
iter:   8  01:20:41  -6.10  -4.65  -632.956230    2      1      
iter:   9  01:23:03  -6.34  -4.59  -632.956247    2      1      
iter:  10  01:25:25  -6.70  -4.64  -632.955884    2      1      
iter:  11  01:27:34  -7.01  -4.51  -632.956032    2      1      
iter:  12  01:29:42  -7.22  -4.85  -632.956134    2      1      
iter:  13  01:31:51  -7.30  -4.84  -632.956056    2      1      
iter:  14  01:34:00  -7.68  -4.89  -632.956060    2      1      

Converged after 14 iterations.

Dipole moment: (-59.247948, -42.358066, -0.741909) |e|*Ang

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

Kinetic:       +201.698982
Potential:     -410.708836
External:        +0.000000
XC:            -436.250024
Entropy (-ST):   -1.426355
Local:          +13.016996
--------------------------
Free energy:   -633.669238
Extrapolated:  -632.956060

Fermi level: -5.57090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46728    0.05820
  0   319     -5.44198    0.04800
  0   320     -5.43175    0.04426
  0   321     -5.36904    0.02606

  1   318     -5.68544    0.33719
  1   319     -5.66486    0.31956
  1   320     -5.63305    0.28915
  1   321     -5.59767    0.25179



Forces in eV/Ang:
  0 O    -0.00000    0.00693    0.78832
  1 Mo    0.00000   -0.00272   -3.07551
  2 Mo    0.00000   -0.00142    2.34773
  3 O     2.46677    0.00063   -0.42360
  4 O    -2.46677    0.00063   -0.42360
  5 O     0.00000   -0.01767    2.34205
  6 O    -0.00000    0.00428   -3.02898
  7 Mo    0.00000   -0.18201   -0.16434
  8 Mo   -0.00000    0.05956   -0.15928
  9 O     2.62772    0.01772   -0.24826
 10 O    -2.62772    0.01772   -0.24826
 11 O     0.00000   -0.04314    2.19945
 12 O    -0.00000    0.04774    0.01594
 13 Mo    0.00000   -0.21931   -0.05155
 14 Mo   -0.00000    0.02914   -0.02392
 15 O     0.01076    0.01592    0.00664
 16 O    -0.01076    0.01592    0.00664
 17 O    -0.00000    0.46160   -0.46019
 18 O    -0.00000    0.02356    0.02083
 19 Mo   -0.00000    0.03766    0.50682
 20 Mo    0.00000   -0.38023    1.73051
 21 O    -0.44340   -0.07659   -0.23793
 22 O     0.44340   -0.07659   -0.23793
 23 O     0.00000   -0.24695   -0.22023
 24 O     0.00000   -0.00143    0.79282
 25 Mo    0.00000   -0.02816   -3.11400
 26 Mo    0.00000   -0.00099    2.35659
 27 O     2.47244   -0.00141   -0.42393
 28 O    -2.47244   -0.00141   -0.42393
 29 O    -0.00000    0.01232    2.32410
 30 O     0.00000   -0.01800   -3.00830
 31 Mo   -0.00000    0.26001   -0.07809
 32 Mo    0.00000   -0.00613    0.04653
 33 O     2.61369   -0.02633   -0.26583
 34 O    -2.61369   -0.02633   -0.26583
 35 O    -0.00000    0.02860    2.20671
 36 O     0.00000   -0.02313    0.05441
 37 Mo    0.00000   -0.14741   -0.00940
 38 Mo   -0.00000    0.02190    0.04156
 39 O     0.00803   -0.01652    0.00668
 40 O    -0.00803   -0.01652    0.00668
 41 O    -0.00000    0.03954    0.51837
 42 O    -0.00000    0.00845   -0.11111
 43 Mo   -0.00000    0.09697   -0.22417
 44 Mo    0.00000   -0.89896   -1.04778
 45 O     0.03232    0.50762    0.34325
 46 O    -0.03232    0.50762    0.34325
 47 O    -0.00000    0.06050   -0.06448
 48 O     0.00000   -0.00704    0.78225
 49 Mo   -0.00000    0.02547   -3.10010
 50 Mo   -0.00000    0.00372    2.33738
 51 O     2.46641   -0.00001   -0.42620
 52 O    -2.46641   -0.00001   -0.42620
 53 O    -0.00000    0.01279    2.32571
 54 O    -0.00000    0.01098   -2.99702
 55 Mo    0.00000   -0.03402    0.14039
 56 Mo    0.00000   -0.02636   -0.02376
 57 O     2.60298    0.02486   -0.28090
 58 O    -2.60298    0.02486   -0.28090
 59 O     0.00000   -0.06700    2.43344
 60 O     0.00000   -0.00898    0.02313
 61 Mo   -0.00000    0.23149   -0.07891
 62 Mo    0.00000   -0.02913   -0.04452
 63 O     0.00360   -0.00011    0.03526
 64 O    -0.00360   -0.00011    0.03526
 65 O     0.00000   -0.05998   -0.07947
 66 O    -0.00000    0.04103    0.05054
 67 Mo    0.00000   -0.17403   -0.10392
 68 Mo    0.00000   -0.18280    0.21444
 69 O    -0.11600   -0.32130    0.66867
 70 O     0.11600   -0.32130    0.66867
 71 O    -0.00000    0.17533   -0.09917
 72 N    -0.00000    0.02384   -0.22626
 73 N    -0.00000    0.20836   -0.26123
 74 O    -0.00000    0.61669   -1.66629

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   159.954   157.253   0.1% |
 Symmetrize density:                         2.701     2.701   0.0% |
Forces:                                   1365.156  1365.156   1.1% |
Hamiltonian:                                76.227     0.006   0.0% |
 Atomic:                                    14.602     0.060   0.0% |
  XC Correction:                            14.542    14.542   0.0% |
 Calculate atomic Hamiltonians:              3.491     3.491   0.0% |
 Communicate:                                3.287     3.287   0.0% |
 Hartree integrate/restrict:                 0.652     0.652   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                   19.382     0.523   0.0% |
  Communicate bwd 0:                         1.040     1.040   0.0% |
  Communicate bwd 1:                         3.531     3.531   0.0% |
  Communicate fwd 0:                         0.562     0.562   0.0% |
  Communicate fwd 1:                         3.439     3.439   0.0% |
  fft:                                       6.047     6.047   0.0% |
  fft2:                                      4.240     4.240   0.0% |
 XC 3D grid:                                34.701    34.701   0.0% |
 vbar:                                       0.105     0.105   0.0% |
LCAO initialization:                        25.473     0.491   0.0% |
 LCAO eigensolver:                           8.164     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 7.827     7.827   0.0% |
  Orbital Layouts:                           0.288     0.288   0.0% |
  Potential matrix:                          0.016     0.016   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              15.353    15.353   0.0% |
 Set positions (LCAO WFS):                   1.465     0.997   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:                                    0.292     0.292   0.0% |
  mktci:                                     0.169     0.169   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                               114225.457  3817.760   3.1% ||
 Davidson:                               108054.516 20966.669  16.8% |------|
  Apply hamiltonian:                     15517.612 15517.612  12.4% |----|
  Subspace diag:                         15771.749     0.114   0.0% |
   calc_h_matrix:                         6019.974  3953.426   3.2% ||
    Apply hamiltonian:                    2066.548  2066.548   1.7% ||
   diagonalize:                            821.912   821.912   0.7% |
   rotate_psi:                            8929.750  8929.750   7.1% |--|
  calc. matrices:                        35360.731 31051.615  24.8% |---------|
   Apply hamiltonian:                     4309.115  4309.115   3.4% ||
  diagonalize:                             857.830   857.830   0.7% |
  rotate_psi:                            19579.926 19579.926  15.7% |-----|
 Density:                                  314.402     0.028   0.0% |
  Atomic density matrices:                  12.618    12.618   0.0% |
  Mix:                                      26.507    26.507   0.0% |
  Multipole moments:                         0.940     0.940   0.0% |
  Pseudo density:                          274.309   231.357   0.2% |
   Symmetrize density:                      42.952    42.952   0.0% |
 Hamiltonian:                             1437.762     0.111   0.0% |
  Atomic:                                  261.854     0.973   0.0% |
   XC Correction:                          260.881   260.881   0.2% |
  Calculate atomic Hamiltonians:            74.278    74.278   0.1% |
  Communicate:                              71.150    71.150   0.1% |
  Hartree integrate/restrict:               12.072    12.072   0.0% |
  Poisson:                                 360.826     9.271   0.0% |
   Communicate bwd 0:                       18.458    18.458   0.0% |
   Communicate bwd 1:                       70.534    70.534   0.1% |
   Communicate fwd 0:                       10.097    10.097   0.0% |
   Communicate fwd 1:                       66.847    66.847   0.1% |
   fft:                                    108.908   108.908   0.1% |
   fft2:                                    76.710    76.710   0.1% |
  XC 3D grid:                              655.536   655.536   0.5% |
  vbar:                                      1.935     1.935   0.0% |
 Orthonormalize:                           601.016     0.008   0.0% |
  calc_s_matrix:                            86.826    86.826   0.1% |
  inverse-cholesky:                        271.224   271.224   0.2% |
  projections:                               0.002     0.002   0.0% |
  rotate_psi_s:                            242.956   242.956   0.2% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                    9217.839  9217.839   7.4% |--|
-------------------------------------------------------------------
Total:                                             125070.141 100.0%

Date: Sat May 15 01:34:32 2021
